Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_APF_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-35566.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= 35568. 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 5-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=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00970 SCF Done: E(RAPF) = -1794.20759681 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01832 -24.77280 -24.76132 -19.19652 -14.46438 Alpha occ. eigenvalues -- -14.39613 -14.39570 -14.37920 -14.36511 -10.30907 Alpha occ. eigenvalues -- -10.30464 -10.30161 -10.30095 -10.27811 -10.27178 Alpha occ. eigenvalues -- -10.26641 -10.26471 -10.26298 -10.26099 -10.25702 Alpha occ. eigenvalues -- -10.25352 -10.24754 -10.24655 -10.24427 -10.24365 Alpha occ. eigenvalues -- -10.23738 -10.23634 -10.23449 -10.23388 -10.23036 Alpha occ. eigenvalues -- -10.20894 -8.03475 -5.98121 -5.97751 -5.97484 Alpha occ. eigenvalues -- -1.25663 -1.25068 -1.10781 -1.06396 -1.00924 Alpha occ. eigenvalues -- -0.93459 -0.92978 -0.90223 -0.89989 -0.86623 Alpha occ. eigenvalues -- -0.84748 -0.83552 -0.82128 -0.79733 -0.78667 Alpha occ. eigenvalues -- -0.77619 -0.75974 -0.75144 -0.69307 -0.67951 Alpha occ. eigenvalues -- -0.66314 -0.65031 -0.64531 -0.64235 -0.62261 Alpha occ. eigenvalues -- -0.61088 -0.60903 -0.57858 -0.57662 -0.55945 Alpha occ. eigenvalues -- -0.55343 -0.55146 -0.53762 -0.53027 -0.51529 Alpha occ. eigenvalues -- -0.50566 -0.49463 -0.49259 -0.48522 -0.47918 Alpha occ. eigenvalues -- -0.47552 -0.47274 -0.46201 -0.45707 -0.45477 Alpha occ. eigenvalues -- -0.44882 -0.44647 -0.44408 -0.43807 -0.43649 Alpha occ. eigenvalues -- -0.42826 -0.42117 -0.41695 -0.41099 -0.39605 Alpha occ. eigenvalues -- -0.39495 -0.39110 -0.38977 -0.38174 -0.37823 Alpha occ. eigenvalues -- -0.37385 -0.36962 -0.36578 -0.35746 -0.35253 Alpha occ. eigenvalues -- -0.34743 -0.34373 -0.31487 -0.31301 -0.30192 Alpha occ. eigenvalues -- -0.29818 -0.29636 -0.29277 -0.28386 -0.27731 Alpha occ. eigenvalues -- -0.27037 -0.25377 -0.24424 Alpha virt. eigenvalues -- -0.06836 -0.03734 -0.02394 -0.01871 -0.00395 Alpha virt. eigenvalues -- 0.00798 0.01074 0.03055 0.03110 0.05404 Alpha virt. eigenvalues -- 0.08032 0.08797 0.09951 0.10274 0.10721 Alpha virt. eigenvalues -- 0.12022 0.12647 0.13439 0.13621 0.14276 Alpha virt. eigenvalues -- 0.15108 0.15216 0.15580 0.16072 0.16980 Alpha virt. eigenvalues -- 0.17142 0.17301 0.17702 0.18074 0.18256 Alpha virt. eigenvalues -- 0.18613 0.19544 0.19785 0.20559 0.21377 Alpha virt. eigenvalues -- 0.22368 0.22778 0.23134 0.23654 0.24694 Alpha virt. eigenvalues -- 0.25048 0.25757 0.26483 0.26840 0.27867 Alpha virt. eigenvalues -- 0.28655 0.30008 0.30210 0.30980 0.31702 Alpha virt. eigenvalues -- 0.32658 0.33175 0.33963 0.34850 0.36443 Alpha virt. eigenvalues -- 0.37116 0.38758 0.39101 0.39896 0.40398 Alpha virt. eigenvalues -- 0.43302 0.43574 0.44602 0.46914 0.47854 Alpha virt. eigenvalues -- 0.48823 0.49426 0.50167 0.50678 0.51378 Alpha virt. eigenvalues -- 0.51816 0.52888 0.53261 0.53474 0.53993 Alpha virt. eigenvalues -- 0.54067 0.54849 0.55210 0.55800 0.56312 Alpha virt. eigenvalues -- 0.56728 0.57307 0.57641 0.58225 0.58447 Alpha virt. eigenvalues -- 0.58683 0.58890 0.59225 0.59892 0.60038 Alpha virt. eigenvalues -- 0.60096 0.60903 0.61195 0.62006 0.62443 Alpha virt. eigenvalues -- 0.63565 0.63823 0.65044 0.65485 0.65811 Alpha virt. eigenvalues -- 0.65883 0.66254 0.66775 0.67776 0.68597 Alpha virt. eigenvalues -- 0.70025 0.70303 0.70907 0.71874 0.72576 Alpha virt. eigenvalues -- 0.72733 0.73901 0.74385 0.75239 0.76733 Alpha virt. eigenvalues -- 0.77004 0.77661 0.78258 0.78558 0.78888 Alpha virt. eigenvalues -- 0.79511 0.79795 0.79946 0.80572 0.81590 Alpha virt. eigenvalues -- 0.82084 0.82363 0.82602 0.83006 0.84035 Alpha virt. eigenvalues -- 0.84244 0.84458 0.85032 0.85599 0.86355 Alpha virt. eigenvalues -- 0.86950 0.87282 0.88009 0.88243 0.88572 Alpha virt. eigenvalues -- 0.89167 0.89484 0.90269 0.90865 0.91855 Alpha virt. eigenvalues -- 0.92510 0.92636 0.93801 0.94216 0.94625 Alpha virt. eigenvalues -- 0.95516 0.96424 0.96607 0.97896 0.98638 Alpha virt. eigenvalues -- 0.99977 1.00635 1.01800 1.02068 1.02272 Alpha virt. eigenvalues -- 1.03392 1.05011 1.07003 1.08445 1.09907 Alpha virt. eigenvalues -- 1.10647 1.10893 1.11397 1.11924 1.13051 Alpha virt. eigenvalues -- 1.13793 1.14849 1.16515 1.17138 1.17899 Alpha virt. eigenvalues -- 1.18744 1.19840 1.20393 1.20896 1.21988 Alpha virt. eigenvalues -- 1.22649 1.23513 1.24772 1.26689 1.27352 Alpha virt. eigenvalues -- 1.28170 1.28980 1.29182 1.30806 1.30952 Alpha virt. eigenvalues -- 1.33043 1.33151 1.34592 1.35006 1.35770 Alpha virt. eigenvalues -- 1.36421 1.36745 1.37049 1.37538 1.37776 Alpha virt. eigenvalues -- 1.38415 1.39222 1.40287 1.40877 1.42200 Alpha virt. eigenvalues -- 1.43081 1.43172 1.44148 1.45677 1.46957 Alpha virt. eigenvalues -- 1.47158 1.48484 1.49367 1.50095 1.50213 Alpha virt. eigenvalues -- 1.51062 1.51961 1.52220 1.53831 1.54121 Alpha virt. eigenvalues -- 1.55270 1.57012 1.59387 1.60655 1.62597 Alpha virt. eigenvalues -- 1.63623 1.66213 1.66977 1.68136 1.69314 Alpha virt. eigenvalues -- 1.70147 1.73606 1.74834 1.75037 1.75948 Alpha virt. eigenvalues -- 1.76891 1.77208 1.78003 1.78982 1.79730 Alpha virt. eigenvalues -- 1.80087 1.80374 1.81679 1.81921 1.82993 Alpha virt. eigenvalues -- 1.83146 1.84128 1.85186 1.86066 1.86727 Alpha virt. eigenvalues -- 1.87284 1.88488 1.88734 1.89682 1.90679 Alpha virt. eigenvalues -- 1.91663 1.92055 1.92640 1.93268 1.93504 Alpha virt. eigenvalues -- 1.94174 1.94266 1.94843 1.95379 1.96236 Alpha virt. eigenvalues -- 1.96399 1.96909 1.97343 1.98180 1.98637 Alpha virt. eigenvalues -- 2.00476 2.00935 2.02323 2.03197 2.04762 Alpha virt. eigenvalues -- 2.05213 2.06342 2.06649 2.07205 2.07966 Alpha virt. eigenvalues -- 2.09434 2.10016 2.10447 2.11326 2.11503 Alpha virt. eigenvalues -- 2.11957 2.13531 2.14450 2.15410 2.15861 Alpha virt. eigenvalues -- 2.16729 2.18163 2.20834 2.22320 2.22684 Alpha virt. eigenvalues -- 2.23234 2.24192 2.25057 2.26579 2.26706 Alpha virt. eigenvalues -- 2.27530 2.28204 2.28812 2.29439 2.30187 Alpha virt. eigenvalues -- 2.30704 2.31922 2.32341 2.32860 2.33548 Alpha virt. eigenvalues -- 2.34860 2.35150 2.36148 2.36513 2.37281 Alpha virt. eigenvalues -- 2.39305 2.39620 2.40275 2.40404 2.41168 Alpha virt. eigenvalues -- 2.41537 2.43248 2.44396 2.44814 2.45853 Alpha virt. eigenvalues -- 2.47627 2.48741 2.49176 2.49851 2.50243 Alpha virt. eigenvalues -- 2.50855 2.51579 2.52148 2.53367 2.54116 Alpha virt. eigenvalues -- 2.55823 2.56839 2.57491 2.57865 2.58752 Alpha virt. eigenvalues -- 2.59133 2.59969 2.61529 2.62454 2.62987 Alpha virt. eigenvalues -- 2.63549 2.64542 2.65311 2.65633 2.65885 Alpha virt. eigenvalues -- 2.66413 2.68944 2.69104 2.70291 2.70614 Alpha virt. eigenvalues -- 2.71971 2.73346 2.74766 2.75681 2.75888 Alpha virt. eigenvalues -- 2.77722 2.78306 2.80096 2.81654 2.82443 Alpha virt. eigenvalues -- 2.83303 2.83540 2.84927 2.86839 2.88417 Alpha virt. eigenvalues -- 2.89728 2.91219 2.91835 2.93346 2.94726 Alpha virt. eigenvalues -- 2.96359 2.97412 3.02388 3.04188 3.05598 Alpha virt. eigenvalues -- 3.06264 3.07222 3.08510 3.09199 3.13286 Alpha virt. eigenvalues -- 3.14648 3.17794 3.18271 3.19758 3.21743 Alpha virt. eigenvalues -- 3.23710 3.25719 3.26874 3.29938 3.33782 Alpha virt. eigenvalues -- 3.36488 3.37027 3.39013 3.40119 3.46376 Alpha virt. eigenvalues -- 3.47730 3.48506 3.49112 3.50067 3.51967 Alpha virt. eigenvalues -- 3.53140 3.57540 3.59090 3.77938 3.79672 Alpha virt. eigenvalues -- 3.84196 3.96537 4.04114 4.06399 4.06698 Alpha virt. eigenvalues -- 4.10380 4.11802 4.13768 4.15706 4.16112 Alpha virt. eigenvalues -- 4.19199 4.23320 4.25464 4.27706 4.31711 Alpha virt. eigenvalues -- 4.34300 4.38629 4.41234 4.43271 4.44776 Alpha virt. eigenvalues -- 4.46104 4.48178 4.53879 4.64394 4.65078 Alpha virt. eigenvalues -- 4.69028 4.76482 4.87366 4.91658 5.32277 Alpha virt. eigenvalues -- 5.76401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.285122 -0.000066 0.000000 -0.000415 -0.000012 -0.000003 2 F -0.000066 9.099860 0.000000 0.000018 -0.000024 -0.000001 3 F 0.000000 0.000000 9.089276 0.000000 -0.000000 -0.000000 4 O -0.000415 0.000018 0.000000 8.234085 -0.002629 0.002968 5 N -0.000012 -0.000024 -0.000000 -0.002629 6.730325 0.288295 6 N -0.000003 -0.000001 -0.000000 0.002968 0.288295 6.796441 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.076259 -0.067716 8 N -0.081201 -0.000000 0.000000 -0.015407 -0.000028 -0.000032 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000333 -0.117533 0.467898 11 C 0.000000 0.000004 -0.000001 0.000814 0.378108 -0.106626 12 C 0.001344 -0.006638 0.000000 -0.059953 0.240386 -0.054716 13 C 0.001415 0.001785 -0.000032 0.231049 -0.052081 -0.002389 14 C -0.058374 -0.007324 0.000000 -0.048088 0.003991 -0.000012 15 C 0.000657 -0.000108 -0.000000 -0.005991 -0.000093 0.000000 16 C 0.309010 0.000264 -0.000000 -0.010404 0.000049 -0.000048 17 C 0.313997 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084490 0.000000 0.000000 0.000495 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003261 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000244 -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 -0.000218 -0.060853 0.003601 -0.050994 -0.003779 0.000046 27 C 0.000003 0.002904 -0.038299 -0.008792 0.000864 0.000018 28 C 0.000000 -0.000060 0.286996 0.000758 -0.000012 0.000001 29 C 0.000000 0.002963 -0.043375 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042687 0.003358 -0.000060 -0.000005 0.000000 31 C -0.000025 0.280016 0.000109 0.003013 -0.000944 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005425 -0.048139 33 H -0.000000 -0.000080 -0.000000 0.000027 -0.042156 0.003076 34 H 0.000990 0.000002 0.000000 0.284698 -0.000759 0.003052 35 H -0.001980 0.015943 -0.000000 0.003462 0.000000 -0.000002 36 H -0.028207 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 0.000111 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000765 0.015705 -0.000031 0.000005 42 H -0.000000 -0.000018 -0.000943 0.000000 0.000000 -0.000000 43 H 0.000000 0.000046 -0.000018 0.000000 0.000000 0.000000 44 H 0.000120 0.014584 -0.000000 0.003273 -0.032352 0.002874 45 H -0.000992 0.000122 -0.000000 -0.002034 -0.034403 0.005340 46 H 0.000113 -0.000005 0.000000 0.011904 -0.000002 -0.000000 47 H 0.002584 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081201 -0.000000 -0.000000 0.000000 0.001344 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006638 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000061 -0.015407 0.000000 0.000333 0.000814 -0.059953 5 N -0.076259 -0.000028 -0.000000 -0.117533 0.378108 0.240386 6 N -0.067716 -0.000032 -0.000000 0.467898 -0.106626 -0.054716 7 N 6.766045 0.000000 0.000000 0.452823 0.507226 0.005901 8 N 0.000000 6.965010 -0.000000 0.000001 -0.000003 -0.005384 9 N 0.000000 -0.000000 6.740980 -0.000000 -0.000000 0.000000 10 C 0.452823 0.000001 -0.000000 4.721280 -0.127171 0.008912 11 C 0.507226 -0.000003 -0.000000 -0.127171 4.711282 -0.037769 12 C 0.005901 -0.005384 0.000000 0.008912 -0.037769 5.089999 13 C 0.000005 -0.002926 0.000000 0.000244 -0.003949 0.332806 14 C 0.000000 -0.061363 0.000000 0.000006 0.000116 -0.070564 15 C 0.000000 -0.004913 -0.000000 -0.000000 -0.000000 0.005178 16 C -0.000000 0.402741 0.000000 0.000001 -0.000010 -0.008147 17 C 0.000000 -0.102789 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000003 0.000764 0.000186 0.004769 -0.003140 -0.003410 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 -0.004881 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512706 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.520845 -0.019982 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019982 0.514365 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540903 -0.026486 -0.025194 47 H -0.000000 -0.000001 -0.000003 -0.026486 0.547375 -0.025776 48 H -0.000001 -0.000006 -0.000003 -0.025194 -0.025776 0.542661 Mulliken charges: 1 1 S 0.337302 2 F -0.300683 3 F -0.299908 4 O -0.588018 5 N -0.284354 6 N -0.290311 7 N -0.516578 8 N -0.525985 9 N -0.533001 10 C 0.183435 11 C 0.273575 12 C -0.117091 13 C 0.240847 14 C -0.169022 15 C -0.378098 16 C 0.058709 17 C -0.395327 18 C 0.267497 19 C 0.282011 20 C 0.062065 21 C -0.155399 22 C -0.115772 23 C 0.041485 24 C -0.112124 25 C -0.144698 26 C -0.044277 27 C -0.187196 28 C 0.357103 29 C -0.187928 30 C -0.181709 31 C 0.330116 32 H 0.161364 33 H 0.185844 34 H 0.351516 35 H 0.169130 36 H 0.206301 37 H 0.160759 38 H 0.173596 39 H 0.173245 40 H 0.168243 41 H 0.178013 42 H 0.170671 43 H 0.173319 44 H 0.181072 45 H 0.182857 46 H 0.154902 47 H 0.150111 48 H 0.152393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337302 2 F -0.300683 3 F -0.299908 4 O -0.236503 5 N -0.284354 6 N -0.290311 7 N -0.516578 8 N -0.525985 9 N -0.533001 10 C 0.344799 11 C 0.459420 12 C 0.246839 13 C 0.240847 14 C 0.000108 15 C 0.079307 16 C 0.058709 17 C -0.189026 18 C 0.267497 19 C 0.282011 20 C 0.062065 21 C 0.005360 22 C 0.057824 23 C 0.041485 24 C 0.061121 25 C 0.023545 26 C -0.044277 27 C -0.009183 28 C 0.357103 29 C -0.017258 30 C -0.008390 31 C 0.330116 Electronic spatial extent (au): = 99931.4287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7487 Y= 0.8730 Z= -3.2256 Tot= 11.2562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1946 YY= -189.4910 ZZ= -229.9784 XY= -88.0154 XZ= -82.1246 YZ= -7.4371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6934 YY= 16.3970 ZZ= -24.0904 XY= -88.0154 XZ= -82.1246 YZ= -7.4371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.1329 YYY= -4977.7908 ZZZ= -3843.7447 XYY= -919.4197 XXY= -1655.4870 XXZ= -1192.4945 XZZ= -924.2713 YZZ= -1540.3689 YYZ= -1192.8318 XYZ= -512.0700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4040.3291 YYYY= -91477.7413 ZZZZ= -57977.3368 XXXY= -2124.5385 XXXZ= -2735.8150 YYYX= -10828.4110 YYYZ= -26864.5508 ZZZX= -11639.4316 ZZZY= -23590.3380 XXYY= -15914.2039 XXZZ= -10675.1155 YYZZ= -21439.0277 XXYZ= -8336.7875 YYXZ= -4595.3514 ZZXY= -4974.2246 N-N= 3.119521604711D+03 E-N=-1.043899459124D+04 KE= 1.781270389187D+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 0.000930670 -0.000558983 0.000547066 2 9 0.001372575 -0.000435260 -0.000640445 3 9 0.002697914 -0.000816305 -0.001434236 4 8 0.003151965 0.000170510 0.000752103 5 7 0.001096366 0.001806453 -0.001876236 6 7 0.000731061 0.001334133 -0.001217614 7 7 0.002490525 0.000074432 0.001180442 8 7 0.002055388 0.000113318 -0.000596044 9 7 0.001032041 -0.000553498 0.000872404 10 6 0.002609935 0.000100338 0.001775599 11 6 -0.004886272 -0.002483506 -0.000392607 12 6 -0.002616270 -0.000886747 -0.000210235 13 6 -0.002105587 0.000582604 -0.000873192 14 6 -0.000059834 0.000463926 0.000071657 15 6 0.000232158 0.000181649 -0.000136423 16 6 -0.001709766 0.000453364 0.000317591 17 6 -0.000199711 0.000008667 -0.000132993 18 6 -0.000421889 0.000294167 -0.000113725 19 6 -0.001592155 0.000917934 -0.001497536 20 6 -0.000389977 0.000033355 -0.000298990 21 6 -0.000785095 0.000531304 0.000878705 22 6 -0.000169067 -0.000066476 0.001457241 23 6 -0.000212964 0.000116053 -0.000117133 24 6 0.001564409 -0.000573602 -0.000752752 25 6 0.000510834 -0.000085195 -0.000329261 26 6 -0.000147540 0.000225109 0.000473450 27 6 0.000552673 0.000172683 -0.000336966 28 6 -0.003219198 0.000908130 0.001881617 29 6 0.000474541 -0.000106624 -0.000350782 30 6 -0.000183666 0.000042875 0.000034702 31 6 -0.001062719 0.000358164 0.000503877 32 1 0.000352212 0.000020942 0.000243754 33 1 -0.000288038 -0.000096689 0.000353700 34 1 -0.001530293 -0.001491709 0.000598281 35 1 0.000359045 -0.000352981 0.000171971 36 1 -0.000374665 0.000170218 0.000080096 37 1 0.000211028 -0.000341059 0.000155176 38 1 -0.000522853 0.000223959 -0.000131564 39 1 -0.000129904 0.000033893 -0.000445805 40 1 0.000352588 -0.000289786 0.000069117 41 1 -0.000007840 -0.000228367 -0.000427177 42 1 -0.000347279 0.000148893 -0.000065382 43 1 0.000208437 -0.000009748 -0.000205050 44 1 0.000492680 -0.000208423 0.000488625 45 1 -0.000441997 0.000201146 -0.000353776 46 1 -0.000028096 -0.000397801 0.000056665 47 1 0.000183156 0.000339966 0.000025732 48 1 -0.000229524 -0.000045426 -0.000053648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886272 RMS 0.001011076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305246 RMS 0.000654414 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-6.73738908D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05080600 RMS(Int)= 0.00053892 Iteration 2 RMS(Cart)= 0.00092586 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00048 0.00000 -0.00157 -0.00157 3.28836 R2 3.24315 -0.00079 0.00000 -0.00245 -0.00245 3.24070 R3 2.56382 -0.00156 0.00000 -0.00291 -0.00291 2.56091 R4 2.53228 0.00315 0.00000 0.00550 0.00550 2.53778 R5 2.64509 0.00230 0.00000 0.00504 0.00504 2.65012 R6 1.84082 0.00132 0.00000 0.00251 0.00251 1.84333 R7 2.55084 0.00165 0.00000 0.00269 0.00269 2.55353 R8 2.54926 -0.00266 0.00000 -0.00501 -0.00502 2.54424 R9 2.72490 0.00220 0.00000 0.00558 0.00558 2.73048 R10 2.49683 0.00031 0.00000 0.00055 0.00055 2.49738 R11 2.56605 0.00023 0.00000 0.00074 0.00074 2.56680 R12 2.49086 0.00431 0.00000 0.00702 0.00702 2.49788 R13 2.46268 0.00077 0.00000 0.00122 0.00123 2.46390 R14 2.60429 0.00044 0.00000 0.00097 0.00097 2.60525 R15 2.19673 0.00146 0.00000 0.00116 0.00116 2.19789 R16 2.04355 0.00043 0.00000 0.00119 0.00119 2.04475 R17 2.04342 -0.00014 0.00000 -0.00040 -0.00040 2.04303 R18 2.93810 -0.00011 0.00000 -0.00039 -0.00039 2.93771 R19 2.06374 -0.00063 0.00000 -0.00181 -0.00181 2.06193 R20 2.06327 -0.00032 0.00000 -0.00094 -0.00094 2.06234 R21 2.96117 -0.00084 0.00000 -0.00319 -0.00319 2.95798 R22 2.88145 0.00064 0.00000 0.00213 0.00213 2.88358 R23 2.89930 -0.00000 0.00000 -0.00000 -0.00000 2.89930 R24 2.84190 -0.00017 0.00000 -0.00054 -0.00054 2.84136 R25 2.06775 -0.00052 0.00000 -0.00152 -0.00152 2.06623 R26 2.06373 0.00020 0.00000 0.00059 0.00059 2.06432 R27 2.06620 -0.00034 0.00000 -0.00097 -0.00097 2.06523 R28 2.06504 0.00004 0.00000 0.00012 0.00012 2.06516 R29 2.59217 0.00024 0.00000 0.00046 0.00046 2.59263 R30 2.04152 0.00023 0.00000 0.00063 0.00063 2.04215 R31 2.77717 -0.00015 0.00000 -0.00041 -0.00041 2.77676 R32 2.70264 -0.00091 0.00000 -0.00222 -0.00222 2.70042 R33 2.64943 0.00105 0.00000 0.00231 0.00231 2.65174 R34 2.64825 0.00124 0.00000 0.00272 0.00272 2.65097 R35 2.61752 -0.00016 0.00000 -0.00032 -0.00032 2.61720 R36 2.05135 -0.00025 0.00000 -0.00071 -0.00071 2.05064 R37 2.64930 0.00103 0.00000 0.00229 0.00229 2.65159 R38 2.05005 -0.00005 0.00000 -0.00014 -0.00014 2.04992 R39 2.64748 0.00086 0.00000 0.00189 0.00189 2.64937 R40 2.61949 -0.00028 0.00000 -0.00058 -0.00058 2.61891 R41 2.05012 0.00004 0.00000 0.00012 0.00012 2.05023 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00063 0.00000 0.00137 0.00138 2.63854 R44 2.63889 0.00010 0.00000 0.00024 0.00024 2.63913 R45 2.62125 -0.00011 0.00000 -0.00023 -0.00023 2.62102 R46 2.04616 -0.00006 0.00000 -0.00016 -0.00016 2.04601 R47 2.62090 -0.00010 0.00000 -0.00025 -0.00025 2.62065 R48 2.62902 -0.00013 0.00000 -0.00030 -0.00030 2.62872 R49 2.04878 0.00007 0.00000 0.00020 0.00020 2.04897 R50 2.61794 0.00026 0.00000 0.00056 0.00056 2.61850 R51 2.04952 -0.00008 0.00000 -0.00022 -0.00022 2.04929 A1 1.56245 0.00029 0.00000 0.00069 0.00070 1.56314 A2 1.86617 -0.00137 0.00000 -0.00856 -0.00856 1.85761 A3 1.91329 -0.00049 0.00000 -0.00273 -0.00274 1.91055 A4 2.10048 0.00164 0.00000 0.00693 0.00693 2.10741 A5 2.26858 -0.00115 0.00000 -0.00418 -0.00418 2.26440 A6 1.78406 0.00217 0.00000 0.00813 0.00814 1.79220 A7 1.78362 0.00091 0.00000 0.00529 0.00529 1.78891 A8 1.96268 -0.00095 0.00000 -0.00337 -0.00336 1.95932 A9 2.01459 -0.00225 0.00000 -0.00930 -0.00930 2.00529 A10 2.11988 0.00111 0.00000 0.00455 0.00455 2.12443 A11 2.14869 0.00114 0.00000 0.00476 0.00476 2.15345 A12 1.92920 -0.00033 0.00000 -0.00137 -0.00138 1.92782 A13 2.14614 -0.00020 0.00000 -0.00160 -0.00160 2.14454 A14 2.20783 0.00053 0.00000 0.00295 0.00295 2.21078 A15 1.96903 -0.00087 0.00000 -0.00361 -0.00361 1.96541 A16 1.90734 -0.00014 0.00000 -0.00370 -0.00370 1.90364 A17 1.85098 0.00070 0.00000 0.00656 0.00657 1.85755 A18 1.92429 0.00060 0.00000 0.00236 0.00235 1.92665 A19 1.91268 0.00006 0.00000 0.00135 0.00135 1.91403 A20 1.89705 -0.00034 0.00000 -0.00288 -0.00288 1.89417 A21 1.92286 0.00007 0.00000 -0.00279 -0.00283 1.92003 A22 1.92479 -0.00069 0.00000 -0.00736 -0.00740 1.91739 A23 1.86721 0.00049 0.00000 0.00712 0.00714 1.87435 A24 1.91051 -0.00017 0.00000 -0.00381 -0.00384 1.90667 A25 1.91273 -0.00031 0.00000 0.00063 0.00064 1.91337 A26 1.92542 0.00063 0.00000 0.00648 0.00649 1.93191 A27 1.94337 0.00047 0.00000 0.00103 0.00101 1.94438 A28 1.93001 -0.00133 0.00000 -0.01037 -0.01037 1.91965 A29 1.88430 0.00042 0.00000 0.00506 0.00507 1.88936 A30 1.91188 0.00055 0.00000 0.00095 0.00093 1.91281 A31 1.90423 -0.00041 0.00000 0.00057 0.00056 1.90479 A32 1.88889 0.00030 0.00000 0.00301 0.00302 1.89190 A33 1.91977 0.00042 0.00000 0.00342 0.00342 1.92319 A34 1.93030 -0.00042 0.00000 -0.00376 -0.00376 1.92654 A35 1.93003 0.00010 0.00000 0.00098 0.00097 1.93101 A36 1.89840 -0.00008 0.00000 -0.00116 -0.00116 1.89725 A37 1.89357 -0.00002 0.00000 0.00210 0.00209 1.89566 A38 1.89092 -0.00001 0.00000 -0.00158 -0.00158 1.88933 A39 1.98123 0.00035 0.00000 0.00158 0.00156 1.98280 A40 2.13488 0.00101 0.00000 0.00403 0.00401 2.13889 A41 2.16682 -0.00135 0.00000 -0.00537 -0.00540 2.16143 A42 1.92858 -0.00017 0.00000 -0.00099 -0.00099 1.92759 A43 2.10936 -0.00026 0.00000 -0.00161 -0.00161 2.10775 A44 2.24486 0.00043 0.00000 0.00271 0.00271 2.24757 A45 1.98976 0.00049 0.00000 0.00209 0.00209 1.99185 A46 2.08812 -0.00020 0.00000 -0.00085 -0.00085 2.08727 A47 2.20517 -0.00029 0.00000 -0.00120 -0.00120 2.20396 A48 2.11742 -0.00037 0.00000 -0.00154 -0.00154 2.11588 A49 2.09288 -0.00011 0.00000 -0.00049 -0.00049 2.09238 A50 2.07288 0.00048 0.00000 0.00204 0.00203 2.07492 A51 2.10968 -0.00030 0.00000 -0.00118 -0.00118 2.10850 A52 2.09592 0.00045 0.00000 0.00252 0.00251 2.09843 A53 2.07737 -0.00015 0.00000 -0.00127 -0.00127 2.07609 A54 2.09280 -0.00054 0.00000 -0.00224 -0.00224 2.09056 A55 2.10224 -0.00033 0.00000 -0.00257 -0.00257 2.09967 A56 2.08810 0.00086 0.00000 0.00482 0.00482 2.09292 A57 2.09549 -0.00040 0.00000 -0.00169 -0.00169 2.09380 A58 2.09905 -0.00074 0.00000 -0.00301 -0.00301 2.09604 A59 2.08864 0.00114 0.00000 0.00471 0.00471 2.09335 A60 2.09396 -0.00081 0.00000 -0.00353 -0.00353 2.09043 A61 2.08830 0.00087 0.00000 0.00468 0.00468 2.09298 A62 2.10092 -0.00006 0.00000 -0.00115 -0.00116 2.09977 A63 2.10833 0.00002 0.00000 0.00022 0.00022 2.10855 A64 2.07924 0.00045 0.00000 0.00276 0.00276 2.08200 A65 2.09559 -0.00047 0.00000 -0.00299 -0.00299 2.09260 A66 2.09785 0.00078 0.00000 0.00305 0.00305 2.10090 A67 2.14187 -0.00023 0.00000 -0.00097 -0.00098 2.14090 A68 2.04331 -0.00055 0.00000 -0.00204 -0.00204 2.04127 A69 2.09565 0.00002 0.00000 0.00017 0.00016 2.09581 A70 2.08370 0.00035 0.00000 0.00219 0.00218 2.08588 A71 2.10382 -0.00037 0.00000 -0.00231 -0.00232 2.10150 A72 2.07330 -0.00053 0.00000 -0.00210 -0.00210 2.07120 A73 2.07598 0.00010 0.00000 0.00044 0.00044 2.07642 A74 2.13390 0.00043 0.00000 0.00166 0.00166 2.13556 A75 2.06467 -0.00031 0.00000 -0.00152 -0.00152 2.06315 A76 2.09623 0.00054 0.00000 0.00314 0.00314 2.09937 A77 2.12229 -0.00023 0.00000 -0.00163 -0.00163 2.12066 A78 2.08201 0.00007 0.00000 0.00028 0.00028 2.08229 A79 2.12203 -0.00032 0.00000 -0.00192 -0.00192 2.12011 A80 2.07914 0.00025 0.00000 0.00164 0.00164 2.08079 A81 2.08501 -0.00040 0.00000 -0.00164 -0.00164 2.08336 A82 2.05134 0.00006 0.00000 0.00018 0.00018 2.05152 A83 2.14683 0.00034 0.00000 0.00146 0.00146 2.14829 A84 3.13970 0.00010 0.00000 0.00547 0.00547 3.14517 A85 3.14462 -0.00013 0.00000 -0.00718 -0.00718 3.13744 D1 -0.00051 -0.00003 0.00000 -0.00277 -0.00278 -0.00329 D2 3.11788 0.00010 0.00000 0.00796 0.00800 3.12587 D3 0.00734 0.00002 0.00000 0.00181 0.00181 0.00915 D4 -3.10684 -0.00007 0.00000 -0.00234 -0.00233 -3.10917 D5 1.18463 0.00076 0.00000 0.04905 0.04906 1.23369 D6 -0.92626 0.00138 0.00000 0.06041 0.06039 -0.86587 D7 -3.02059 0.00072 0.00000 0.05246 0.05247 -2.96812 D8 0.00424 -0.00001 0.00000 -0.00057 -0.00057 0.00367 D9 3.10604 -0.00004 0.00000 -0.00028 -0.00028 3.10576 D10 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-0.00151 -0.00151 0.01101 D29 3.13718 0.00003 0.00000 0.00102 0.00103 3.13820 D30 0.87210 0.00084 0.00000 0.05927 0.05927 0.93137 D31 2.99152 -0.00008 0.00000 0.04589 0.04589 3.03741 D32 -1.17788 0.00039 0.00000 0.05187 0.05187 -1.12601 D33 3.00990 0.00049 0.00000 0.05367 0.05366 3.06357 D34 -1.15386 -0.00043 0.00000 0.04028 0.04028 -1.11358 D35 0.95993 0.00004 0.00000 0.04626 0.04626 1.00619 D36 -1.18590 0.00047 0.00000 0.05242 0.05242 -1.13348 D37 0.93352 -0.00045 0.00000 0.03903 0.03903 0.97255 D38 3.04731 0.00002 0.00000 0.04501 0.04501 3.09232 D39 -1.03546 -0.00041 0.00000 -0.01859 -0.01858 -1.05403 D40 1.09441 -0.00030 0.00000 -0.02389 -0.02387 1.07054 D41 -3.12537 -0.00045 0.00000 -0.02312 -0.02311 3.13471 D42 3.12948 0.00006 0.00000 -0.00795 -0.00797 3.12151 D43 -1.02384 0.00016 0.00000 -0.01325 -0.01326 -1.03710 D44 1.03957 0.00001 0.00000 -0.01248 -0.01250 1.02707 D45 1.02339 0.00015 0.00000 -0.01037 -0.01038 1.01301 D46 -3.12993 0.00026 0.00000 -0.01567 -0.01567 3.13759 D47 -1.06652 0.00011 0.00000 -0.01490 -0.01491 -1.08143 D48 -0.02646 0.00001 0.00000 0.02440 0.02442 -0.00204 D49 3.13485 -0.00002 0.00000 0.02201 0.02202 -3.12631 D50 2.05804 0.00021 0.00000 0.02555 0.02555 2.08360 D51 -1.06383 0.00018 0.00000 0.02316 0.02316 -1.04068 D52 -2.12039 0.00019 0.00000 0.02533 0.02531 -2.09507 D53 1.04093 0.00016 0.00000 0.02293 0.02292 1.06384 D54 0.99931 -0.00035 0.00000 0.00143 0.00143 1.00074 D55 3.09667 -0.00045 0.00000 -0.00021 -0.00021 3.09645 D56 -1.09185 -0.00066 0.00000 -0.00399 -0.00400 -1.09585 D57 -1.14101 0.00063 0.00000 0.01321 0.01322 -1.12779 D58 0.95634 0.00053 0.00000 0.01158 0.01158 0.96792 D59 3.05101 0.00032 0.00000 0.00779 0.00779 3.05880 D60 3.07737 0.00019 0.00000 0.00868 0.00868 3.08605 D61 -1.10847 0.00010 0.00000 0.00705 0.00704 -1.10142 D62 0.98620 -0.00012 0.00000 0.00326 0.00326 0.98945 D63 2.35453 0.00009 0.00000 0.02449 0.02449 2.37901 D64 -0.81278 0.00025 0.00000 0.03649 0.03648 -0.77629 D65 -1.78041 0.00017 0.00000 0.01950 0.01951 -1.76090 D66 1.33547 0.00033 0.00000 0.03150 0.03151 1.36698 D67 0.29392 0.00016 0.00000 0.02249 0.02249 0.31641 D68 -2.87338 0.00033 0.00000 0.03449 0.03449 -2.83889 D69 -0.01264 -0.00002 0.00000 -0.00062 -0.00062 -0.01326 D70 -3.13596 -0.00006 0.00000 -0.00336 -0.00336 -3.13932 D71 3.09882 0.00007 0.00000 0.00385 0.00385 3.10268 D72 -0.02449 0.00003 0.00000 0.00110 0.00111 -0.02338 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85831 D74 -0.28821 0.00004 0.00000 0.00323 0.00323 -0.28498 D75 -0.30373 0.00005 0.00000 0.00414 0.00414 -0.29959 D76 2.83417 0.00009 0.00000 0.00614 0.00613 2.84030 D77 3.12519 0.00005 0.00000 0.00273 0.00273 3.12793 D78 -0.03912 0.00012 0.00000 0.00602 0.00602 -0.03310 D79 -0.01275 0.00002 0.00000 0.00076 0.00076 -0.01199 D80 3.10612 0.00009 0.00000 0.00405 0.00405 3.11017 D81 -3.12825 -0.00006 0.00000 -0.00306 -0.00306 -3.13131 D82 0.00643 -0.00009 0.00000 -0.00423 -0.00424 0.00220 D83 0.00974 -0.00003 0.00000 -0.00112 -0.00112 0.00862 D84 -3.13876 -0.00005 0.00000 -0.00229 -0.00229 -3.14105 D85 0.00640 0.00001 0.00000 0.00048 0.00048 0.00687 D86 3.13742 0.00003 0.00000 0.00140 0.00140 3.13882 D87 -3.11272 -0.00007 0.00000 -0.00282 -0.00282 -3.11554 D88 0.01831 -0.00004 0.00000 -0.00190 -0.00189 0.01641 D89 3.14157 -0.00003 0.00000 -0.00126 -0.00126 3.14030 D90 0.00312 -0.00003 0.00000 -0.00138 -0.00138 0.00174 D91 0.01045 -0.00004 0.00000 -0.00214 -0.00214 0.00832 D92 -3.12799 -0.00005 0.00000 -0.00225 -0.00226 -3.13025 D93 3.13867 0.00002 0.00000 0.00091 0.00091 3.13957 D94 -0.00060 0.00005 0.00000 0.00243 0.00243 0.00183 D95 -0.00608 0.00002 0.00000 0.00103 0.00103 -0.00505 D96 3.13784 0.00006 0.00000 0.00255 0.00255 3.14039 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00139 0.00139 -3.13367 D99 3.13881 -0.00003 0.00000 -0.00130 -0.00129 3.13752 D100 0.00419 -0.00000 0.00000 -0.00014 -0.00013 0.00406 D101 -3.12465 -0.00004 0.00000 -0.00213 -0.00214 -3.12678 D102 0.00978 0.00011 0.00000 0.00448 0.00448 0.01426 D103 -0.00169 -0.00000 0.00000 0.00014 0.00014 -0.00155 D104 3.13274 0.00015 0.00000 0.00675 0.00676 3.13949 D105 -0.01481 0.00008 0.00000 0.00380 0.00380 -0.01101 D106 3.12358 0.00004 0.00000 0.00208 0.00208 3.12566 D107 -3.13726 0.00004 0.00000 0.00142 0.00142 -3.13584 D108 0.00113 -0.00000 0.00000 -0.00030 -0.00030 0.00084 D109 -3.14030 -0.00002 0.00000 -0.00092 -0.00092 -3.14122 D110 0.00112 0.00000 0.00000 0.00006 0.00006 0.00117 D111 0.00855 -0.00017 0.00000 -0.00762 -0.00762 0.00093 D112 -3.13322 -0.00015 0.00000 -0.00665 -0.00664 -3.13986 D113 3.14153 0.00002 0.00000 0.00088 0.00088 -3.14078 D114 -0.00172 0.00004 0.00000 0.00163 0.00164 -0.00009 D115 0.00011 -0.00000 0.00000 -0.00010 -0.00009 0.00001 D116 3.14004 0.00001 0.00000 0.00066 0.00066 3.14070 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00006 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00059 -0.00059 3.14152 D119 -3.14060 -0.00002 0.00000 -0.00083 -0.00083 -3.14142 D120 0.00220 -0.00003 0.00000 -0.00136 -0.00136 0.00084 D121 3.13851 -0.00003 0.00000 -0.00143 -0.00143 3.13707 D122 0.00006 0.00000 0.00000 0.00026 0.00026 0.00032 D123 -0.00426 -0.00002 0.00000 -0.00092 -0.00092 -0.00518 D124 3.14047 0.00002 0.00000 0.00077 0.00077 3.14125 Item Value Threshold Converged? Maximum Force 0.004305 0.000002 NO RMS Force 0.000654 0.000001 NO Maximum Displacement 0.201648 0.000006 NO RMS Displacement 0.050828 0.000004 NO Predicted change in Energy=-3.516356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985052 7.932860 6.678041 2 9 0 -1.978243 10.861404 2.809634 3 9 0 2.376226 9.346804 -0.045195 4 8 0 1.052819 8.395384 4.470707 5 7 0 1.102415 11.172820 5.110251 6 7 0 2.094073 10.899169 5.986414 7 7 0 2.716588 12.560499 4.588136 8 7 0 -0.494981 7.380639 6.478728 9 7 0 3.803507 4.285697 11.970257 10 6 0 3.036661 11.756150 5.634810 11 6 0 1.493233 12.162149 4.284929 12 6 0 -0.125256 10.410958 5.122564 13 6 0 -0.073103 9.178141 4.176985 14 6 0 -1.374619 8.328929 4.364203 15 6 0 -1.387815 7.111300 3.430874 16 6 0 -1.488736 7.871243 5.791880 17 6 0 -2.193100 7.249581 8.037025 18 6 0 -0.868213 7.027838 7.758134 19 6 0 3.008528 4.751766 11.260661 20 6 0 0.128216 6.452517 8.672058 21 6 0 -0.101977 6.392426 10.054985 22 6 0 0.836405 5.833666 10.906656 23 6 0 2.036863 5.327715 10.385337 24 6 0 2.282797 5.391350 9.006556 25 6 0 1.334808 5.949133 8.163454 26 6 0 0.061660 9.646574 2.731006 27 6 0 1.172016 9.276552 1.969611 28 6 0 1.297036 9.720232 0.661466 29 6 0 0.349206 10.534598 0.060123 30 6 0 -0.761861 10.912636 0.806892 31 6 0 -0.884575 10.467179 2.113236 32 1 0 3.983863 11.805313 6.155567 33 1 0 0.861813 12.555891 3.500644 34 1 0 0.878704 7.974145 5.333110 35 1 0 -2.234264 8.964869 4.135917 36 1 0 -2.739574 7.031776 8.943529 37 1 0 -1.014915 6.801721 10.475197 38 1 0 0.651086 5.793794 11.974734 39 1 0 3.211601 5.001054 8.603969 40 1 0 1.519732 5.992689 7.096003 41 1 0 1.932274 8.642680 2.408305 42 1 0 0.481266 10.862568 -0.964883 43 1 0 -1.535128 11.548062 0.389404 44 1 0 -0.953892 11.065674 4.848216 45 1 0 -0.271954 10.078562 6.151651 46 1 0 -0.504799 6.492471 3.605937 47 1 0 -2.280521 6.506079 3.607374 48 1 0 -1.390175 7.427755 2.384863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955260 0.000000 3 F 8.714611 5.422681 0.000000 4 O 4.625003 4.245911 4.801040 0.000000 5 N 5.446346 3.857495 5.615653 2.850549 0.000000 6 N 5.922402 5.164989 6.234562 3.106529 1.351270 7 N 7.634883 5.300135 5.649021 4.486659 2.191760 8 N 2.558345 5.270488 7.393998 2.730849 4.336478 9 N 9.348471 12.672236 13.115755 8.983266 10.089006 10 C 7.208808 5.825071 6.205125 4.072532 2.087282 11 C 6.608245 3.989934 5.239830 3.796973 1.346353 12 C 4.091321 2.997683 5.839141 2.423906 1.444909 13 C 4.035524 2.886620 4.884103 1.402385 2.496312 14 C 2.846790 3.032240 5.877729 2.430682 3.844477 15 C 3.710825 3.846794 5.590040 2.947341 5.051485 16 C 1.740127 4.251408 7.154485 2.911996 4.251952 17 C 1.714905 6.357440 9.518370 4.956559 5.900697 18 C 2.542966 6.357361 8.763329 4.045704 5.298634 19 C 8.187965 11.559213 12.220334 7.950108 9.093445 20 C 3.982457 7.631741 9.456266 4.720273 5.993062 21 C 4.699874 8.717066 10.811266 6.043968 6.982343 22 C 6.073824 9.937915 11.604147 6.930416 7.885153 23 C 6.763908 10.204609 11.183212 6.735115 7.928743 24 C 6.295355 9.299451 9.878692 5.577722 7.071059 25 C 4.980243 7.985618 8.944867 4.438472 6.054995 26 C 5.272414 2.375542 3.626896 2.361024 3.012209 27 C 6.423087 3.625125 2.348297 2.654459 3.669373 28 C 7.598035 4.079749 1.342934 4.040443 4.683970 29 C 7.853862 3.617130 2.351756 4.952228 5.145721 30 C 6.949247 2.343755 3.609082 4.801371 4.697033 31 C 5.627808 1.355173 4.067786 3.688293 3.664446 32 H 7.989659 6.901662 6.861356 4.801811 3.129773 33 H 6.801958 3.378564 5.016438 4.276368 2.135793 34 H 4.091351 4.781876 5.749168 0.975447 3.214224 35 H 2.844490 2.328393 6.235719 3.352807 4.117985 36 H 2.450439 7.271200 10.598488 6.020616 6.826650 37 H 4.424852 8.727536 11.342660 6.547456 7.236866 38 H 6.771415 10.797828 12.652220 7.952362 8.732625 39 H 7.120618 9.739224 9.715525 5.767639 7.399015 40 H 4.922605 7.369747 7.936018 3.589307 5.563373 41 H 6.550923 4.513973 2.590858 2.255682 3.793520 42 H 8.888916 4.505126 2.595042 5.996608 6.114682 43 H 7.397224 2.554480 4.509225 5.770086 5.420687 44 H 4.157931 2.290597 6.163577 3.361526 2.075703 45 H 3.498860 3.833189 6.778587 2.722809 2.042255 46 H 4.202880 4.678964 5.456948 2.606737 5.172210 47 H 3.458477 4.438087 6.564775 3.927591 5.956623 48 H 4.607617 3.509445 4.875830 3.354888 5.259872 6 7 8 9 10 6 N 0.000000 7 N 2.258921 0.000000 8 N 4.396092 6.381181 0.000000 9 N 9.081110 11.142238 7.629716 0.000000 10 C 1.321558 1.358290 5.685929 9.825152 0.000000 11 C 2.202539 1.321822 5.623930 11.244560 2.090260 12 C 2.431051 3.603085 3.340465 9.992242 3.474142 13 C 3.306452 4.403609 2.950766 9.984950 4.294417 14 C 4.611890 5.890188 2.478756 10.050512 5.728847 15 C 5.744761 6.919476 3.187335 10.385322 6.782916 16 C 4.694965 6.412712 1.303841 8.890237 5.966271 17 C 5.992024 8.012847 2.308479 7.759782 7.309597 18 C 5.186649 7.315054 1.378641 6.861945 6.489490 19 C 8.151348 10.275414 6.484785 1.163073 8.984007 20 C 5.554277 7.790093 2.461805 5.392679 6.768490 21 C 6.456519 8.710676 3.731036 4.833155 7.626174 22 C 7.172854 9.418549 4.875680 3.511574 8.228566 23 C 7.098936 9.294231 5.087860 2.592067 8.055549 24 C 6.284341 8.432515 4.250086 3.509780 7.242076 25 C 5.460664 7.642145 2.869780 4.832520 6.558338 26 C 4.037001 4.357583 4.414717 11.318312 4.661868 27 C 4.429197 4.475118 5.167737 11.482435 4.801978 28 C 5.511827 5.049850 6.521162 12.794738 5.648487 29 C 6.188570 5.496515 7.201291 13.886406 6.308069 30 C 5.914727 5.395634 6.686999 13.761528 6.200732 31 C 4.905148 4.845152 5.360600 12.543911 5.425774 32 H 2.102621 2.152472 6.304143 9.507249 1.082033 33 H 3.231446 2.150081 6.123162 12.197706 3.150272 34 H 3.234145 4.996744 1.884595 8.137005 4.364787 35 H 5.089239 6.135469 3.320189 10.941948 6.149844 36 H 6.860423 8.905388 3.351888 7.714529 8.162857 37 H 6.826716 9.041301 4.071516 5.637622 8.024399 38 H 8.000440 10.228217 5.834177 3.494587 9.024150 39 H 6.548910 8.574215 4.890585 3.491989 7.380909 40 H 5.063062 7.131479 2.523192 5.646929 6.136256 41 H 4.233296 4.551497 4.904351 10.673132 4.617760 42 H 7.136036 6.222190 8.275520 14.886584 7.133335 43 H 6.702141 6.060649 7.451791 14.675120 6.961239 44 H 3.257808 3.971721 4.055694 10.923571 4.125531 45 H 2.509738 4.187598 2.726813 9.166398 3.745446 46 H 5.642676 6.939957 3.006970 9.664016 6.660674 47 H 6.640493 7.911320 3.492518 10.577491 7.742491 48 H 6.096054 6.932891 4.190861 11.345776 6.992427 11 12 13 14 15 11 C 0.000000 12 C 2.527412 0.000000 13 C 3.371849 1.554567 0.000000 14 C 4.787947 2.543790 1.565297 0.000000 15 C 5.877153 3.917092 2.560660 1.534241 0.000000 16 C 5.438282 2.959259 2.513938 1.503583 2.482347 17 C 7.197263 4.771202 4.807665 3.914656 4.678059 18 C 6.633304 4.352437 4.252132 3.669884 4.359143 19 C 10.289351 8.917583 8.903242 8.920157 9.284438 20 C 7.328716 5.322820 5.260727 4.933260 5.495667 21 C 8.314321 6.362225 6.504762 6.144482 6.785941 22 C 9.183049 7.438556 7.569755 7.342932 7.903595 23 C 9.177145 7.629606 7.604036 7.543179 7.954504 24 C 8.292219 6.788267 6.573797 6.599811 6.893464 25 C 7.325956 5.593450 5.319835 5.238199 5.582169 26 C 3.285148 2.517691 1.525924 2.542915 3.003066 27 C 3.713563 3.593175 2.536239 3.621797 3.657369 28 C 4.373893 4.733013 3.811825 4.773230 4.656669 29 C 4.669765 5.086129 4.355097 5.134360 5.108637 30 C 4.329374 4.391124 3.852322 4.439085 4.661251 31 C 3.639114 3.104156 2.564988 3.143105 3.640240 32 H 3.135260 4.460514 5.222623 6.633820 7.636271 33 H 1.081123 2.864554 3.569411 4.859483 5.891457 34 H 4.360700 2.643922 1.921502 2.478329 3.082225 35 H 4.913149 2.740904 2.172046 1.093400 2.156219 36 H 8.120341 5.731780 5.868296 4.951357 5.676526 37 H 8.564135 6.516806 6.797195 6.309200 7.060976 38 H 10.019893 8.298984 8.531304 8.273486 8.882031 39 H 8.537457 7.247196 6.916323 7.076989 7.236620 40 H 6.779755 5.110924 4.604877 4.614977 4.810227 41 H 4.012623 3.837635 2.726993 3.854805 3.796547 42 H 5.502137 6.134234 5.439064 6.185692 6.073562 43 H 4.972242 5.067894 4.701044 5.117383 5.381181 44 H 2.740068 1.091127 2.188406 2.810881 4.223058 45 H 3.307850 1.091342 2.179360 2.733507 4.177609 46 H 6.049662 4.218856 2.779439 2.168901 1.092389 47 H 6.833112 4.710525 3.512416 2.171688 1.092872 48 H 5.859930 4.241996 2.830235 2.174889 1.092835 16 17 18 19 20 16 C 0.000000 17 C 2.433777 0.000000 18 C 2.227675 1.371961 0.000000 19 C 7.737188 6.609678 5.698888 0.000000 20 C 3.594822 2.535170 1.469396 4.229611 0.000000 21 C 4.720600 3.029797 2.503276 3.717615 1.403241 22 C 5.976532 4.406529 3.774249 2.452334 2.424445 23 C 6.324494 5.205835 4.269904 1.429001 2.800613 24 C 5.541522 4.942334 3.763710 2.452905 2.424908 25 C 4.158277 3.762085 2.486200 3.718564 1.402832 26 C 3.863221 6.243665 5.744080 10.266362 6.745556 27 C 4.864590 7.228149 6.536532 10.496194 7.347619 28 C 6.123759 8.525493 7.893033 11.830376 8.730045 29 C 6.582137 8.993643 8.546276 12.882748 9.532977 30 C 5.884601 8.230507 7.963839 12.706433 9.085469 31 C 4.542722 6.867056 6.610159 11.467240 7.756379 32 H 6.749705 7.902497 6.995365 8.761609 7.060536 33 H 5.720207 7.620248 7.188781 11.212966 8.033235 34 H 2.413675 4.155975 3.134957 7.075008 3.745285 35 H 2.119917 4.261755 4.328815 9.797912 5.698229 36 H 3.493164 1.080659 2.215214 6.603652 2.938275 37 H 4.827198 2.744700 2.730400 4.583379 2.163332 38 H 6.864569 5.070923 4.648747 2.674556 3.408074 39 H 6.183768 5.881164 4.633376 2.676079 3.408613 40 H 3.778965 4.031181 2.685560 4.593559 2.152141 41 H 4.873090 7.116315 6.250689 9.729427 6.876485 42 H 7.647403 10.061822 9.623786 13.899384 10.603954 43 H 6.535129 8.797499 8.670374 13.602158 9.865783 44 H 3.373566 5.125105 4.977859 9.832887 6.088838 45 H 2.546027 3.904941 3.499032 8.077023 4.434049 46 H 2.765410 4.801888 4.202312 8.600484 5.105673 47 H 2.694932 4.492466 4.415388 9.467019 5.608557 48 H 3.437173 5.711687 5.413355 10.261057 6.541057 21 22 23 24 25 21 C 0.000000 22 C 1.384961 0.000000 23 C 2.411924 1.403160 0.000000 24 C 2.790789 2.428594 1.401987 0.000000 25 C 2.416351 2.790501 2.411598 1.385867 0.000000 26 C 8.016041 9.054266 9.007926 7.900817 6.693539 27 C 8.678394 9.583156 9.336258 8.114631 7.032917 28 C 10.063286 10.967291 10.695569 9.452591 8.396573 29 C 10.828593 11.831458 11.686310 10.499068 9.362792 30 C 10.314794 11.417339 11.435506 10.343550 9.118738 31 C 8.960327 10.087391 10.167426 9.127658 7.870422 32 H 7.822972 8.254690 7.977533 7.222235 6.733792 33 H 9.048568 10.001898 10.051182 9.146852 8.100295 34 H 5.075399 5.970582 5.819787 4.704946 3.509922 35 H 6.797020 8.066991 8.398015 7.543010 6.168792 36 H 2.932750 4.251701 5.272284 5.283860 4.287333 37 H 1.085153 2.133231 3.390298 3.875688 3.404741 38 H 2.147301 1.084769 2.159580 3.410940 3.875237 39 H 3.875715 3.411329 2.158701 1.084936 2.148316 40 H 3.397839 3.874700 3.395487 2.143383 1.084226 41 H 8.226393 9.017398 8.639037 7.364165 6.382312 42 H 11.906294 12.897651 12.723284 11.515613 10.401774 43 H 11.047985 12.202094 12.303273 11.257752 10.001020 44 H 7.048081 8.202668 8.516366 7.743765 6.512138 45 H 5.371452 6.469750 6.769437 6.053692 4.866335 46 H 6.462391 7.452070 7.333278 6.176556 4.944727 47 H 6.806663 7.965355 8.122138 7.156651 5.842829 48 H 7.846154 8.950962 8.953342 7.841204 6.557740 26 27 28 29 30 26 C 0.000000 27 C 1.396256 0.000000 28 C 2.411343 1.386983 0.000000 29 C 2.829291 2.430193 1.386790 0.000000 30 C 2.446082 2.787215 2.383702 1.391059 0.000000 31 C 1.396565 2.380712 2.724883 2.396253 1.385649 32 H 5.636616 5.641218 6.461559 7.209708 7.206046 33 H 3.113954 3.632402 4.036249 4.023130 3.548648 34 H 3.199300 3.618760 5.004805 5.885633 5.640287 35 H 2.776645 4.048799 5.011233 5.074490 4.128458 36 H 7.299283 8.305125 9.597634 10.036196 9.229154 37 H 8.320138 9.124279 10.496291 11.147599 10.509033 38 H 10.031841 10.606765 11.992672 12.826702 12.366069 39 H 8.123710 8.151963 9.435017 10.574058 10.560758 40 H 5.876227 6.097914 7.439585 8.455925 8.304484 41 H 2.147356 1.082700 2.148509 3.405792 3.869831 42 H 3.913350 3.406440 2.148354 1.084270 2.164961 43 H 3.412989 3.871104 3.381736 2.164775 1.084438 44 H 2.743678 4.000852 4.940219 4.990585 4.048777 45 H 3.463918 4.496414 5.721212 6.140075 5.431587 46 H 3.321858 3.638733 4.725987 5.444346 5.238186 47 H 4.014541 4.719937 5.639864 5.977241 5.437533 48 H 2.674098 3.186740 3.930223 4.252333 3.876748 31 32 33 34 35 31 C 0.000000 32 H 6.467823 0.000000 33 H 3.055731 4.166435 0.000000 34 H 4.437563 4.999630 4.934634 0.000000 35 H 2.858292 7.128268 4.783795 3.479278 0.000000 36 H 7.867397 8.704252 8.550488 5.197608 5.206278 37 H 9.130989 8.287516 9.234553 5.603698 6.808267 38 H 11.020341 9.006024 10.843457 6.994062 8.934653 39 H 9.422674 7.272482 9.414934 4.998019 8.082869 40 H 7.115456 6.383021 7.512328 2.728530 5.629249 41 H 3.369051 5.315378 4.201466 3.179848 4.522001 42 H 3.390673 7.991105 4.790937 6.940148 6.082229 43 H 2.136147 7.985868 4.054733 6.560465 4.604132 44 H 2.800557 5.161169 2.708041 3.626442 2.561269 45 H 4.103064 4.592784 3.801372 2.534284 3.025584 46 H 4.262709 7.407765 6.216411 2.663187 3.063443 47 H 4.457738 8.591721 6.818055 3.887683 2.515382 48 H 3.093140 7.890596 5.710884 3.760121 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.318055 0.000000 38 H 4.713531 2.457659 0.000000 39 H 6.297271 4.960579 4.306592 0.000000 40 H 4.757599 4.300922 4.959448 2.473807 0.000000 41 H 8.193311 8.783496 10.063506 7.299614 5.400662 42 H 11.100694 12.231290 13.898021 11.548809 9.474809 43 H 9.747851 11.158925 13.119109 11.527091 9.228912 44 H 6.019351 7.060307 9.008658 8.260546 6.075075 45 H 4.813173 5.475648 7.288314 6.627979 4.560296 46 H 5.811624 6.895114 8.477086 6.404395 4.065596 47 H 5.381602 6.989718 8.894626 7.575914 5.184209 48 H 6.707740 8.123191 9.939929 8.108174 5.720298 41 42 43 44 45 41 H 0.000000 42 H 4.290889 0.000000 43 H 4.953796 2.523854 0.000000 44 H 4.489324 5.991081 4.522338 0.000000 45 H 4.575263 7.199102 6.079354 1.771545 0.000000 46 H 3.463675 6.400192 6.080022 4.760160 4.403967 47 H 4.873446 6.892894 6.027648 4.908109 4.823932 48 H 3.537692 5.149858 4.580372 4.415077 4.739820 46 47 48 46 H 0.000000 47 H 1.775775 0.000000 48 H 1.774730 1.771083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299766 0.0728505 0.0658255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5346155257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.039619 -0.015408 0.020177 Rot= 0.999999 0.000618 0.000425 -0.000759 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3004 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2851 2396. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20778357 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000910828 -0.000442799 -0.000476483 2 9 0.000010321 -0.000560378 -0.000200730 3 9 0.000777036 -0.000286379 -0.000424395 4 8 0.002494176 0.002279862 -0.003089578 5 7 0.002530630 0.000680649 0.000979835 6 7 -0.000392811 -0.001202721 0.001140995 7 7 0.000680934 0.001314210 -0.000576066 8 7 -0.000950100 -0.001005031 0.001099706 9 7 -0.000112888 -0.000179223 0.000167930 10 6 -0.002284980 -0.000142720 -0.001465891 11 6 -0.000050357 -0.000451166 0.000475800 12 6 -0.000345741 -0.000151776 -0.000415329 13 6 -0.000264182 0.000179648 0.000085834 14 6 0.000549942 0.000003744 -0.000518016 15 6 -0.000246621 -0.000007697 -0.000098591 16 6 -0.002461688 0.001124269 0.000135124 17 6 0.000447556 0.000043464 -0.000194668 18 6 0.000171856 -0.000286989 0.000839851 19 6 0.000389696 0.000286499 -0.000251585 20 6 0.000179567 -0.000094112 -0.000017881 21 6 -0.000115928 0.000089908 -0.000272041 22 6 0.000385819 -0.000204199 0.000066672 23 6 -0.000510693 0.000021156 0.000088292 24 6 0.000322022 -0.000197845 0.000221727 25 6 -0.000427943 0.000265878 0.000094063 26 6 -0.000002656 -0.000399640 0.000297837 27 6 -0.000094230 -0.000186903 0.000095117 28 6 -0.001167423 0.000429088 0.000811433 29 6 0.000443370 -0.000146362 -0.000296263 30 6 -0.000083200 -0.000021101 0.000104491 31 6 -0.000501715 0.000036642 0.000234416 32 1 -0.000206670 -0.000061363 -0.000087511 33 1 0.000291730 0.000247807 0.000065599 34 1 -0.000593182 -0.001307284 0.001761106 35 1 -0.000132153 0.000144903 -0.000146978 36 1 -0.000007115 0.000054396 -0.000103493 37 1 0.000020941 -0.000050219 -0.000016718 38 1 0.000002054 0.000001212 -0.000079113 39 1 -0.000094524 0.000027815 0.000033190 40 1 0.000087241 -0.000136776 0.000050269 41 1 0.000075021 -0.000062344 0.000038105 42 1 -0.000113684 0.000038405 0.000044754 43 1 0.000032329 0.000005480 -0.000048039 44 1 0.000355676 0.000283017 0.000012667 45 1 0.000185664 0.000067795 -0.000208826 46 1 -0.000063811 0.000000300 -0.000008407 47 1 -0.000089492 -0.000085181 -0.000013197 48 1 -0.000030622 0.000044063 0.000064987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089578 RMS 0.000684665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630556 RMS 0.000550833 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-3.52D-04 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3139D-01 Trust test= 5.31D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00252 0.00313 0.00487 0.00734 Eigenvalues --- 0.01079 0.01168 0.01269 0.01361 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01717 0.01791 Eigenvalues --- 0.01992 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02219 0.02230 0.02233 Eigenvalues --- 0.02246 0.02256 0.02260 0.02260 0.02345 Eigenvalues --- 0.02458 0.02509 0.02544 0.04190 0.04382 Eigenvalues --- 0.04653 0.05153 0.05387 0.05569 0.05610 Eigenvalues --- 0.05833 0.06554 0.07207 0.09562 0.12747 Eigenvalues --- 0.15391 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 0.16398 Eigenvalues --- 0.17277 0.17570 0.18675 0.21985 0.22106 Eigenvalues --- 0.22367 0.22859 0.23432 0.23528 0.23668 Eigenvalues --- 0.23820 0.24450 0.24524 0.24718 0.24992 Eigenvalues --- 0.24997 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25934 0.27230 0.29029 0.29226 Eigenvalues --- 0.30420 0.31126 0.33072 0.33890 0.34396 Eigenvalues --- 0.34491 0.34518 0.34552 0.34580 0.34821 Eigenvalues --- 0.35331 0.35414 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35666 0.35795 0.35827 0.35923 Eigenvalues --- 0.36057 0.38695 0.40966 0.41599 0.42347 Eigenvalues --- 0.42852 0.43074 0.44738 0.45363 0.45610 Eigenvalues --- 0.46621 0.46627 0.46884 0.46905 0.47444 Eigenvalues --- 0.47688 0.48011 0.48126 0.48914 0.51704 Eigenvalues --- 0.52276 0.53616 0.54193 0.56429 0.58949 Eigenvalues --- 0.61877 0.63875 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.51508073D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94430 0.05570 Iteration 1 RMS(Cart)= 0.05501322 RMS(Int)= 0.00057394 Iteration 2 RMS(Cart)= 0.00099027 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28836 -0.00095 0.00009 -0.00283 -0.00274 3.28562 R2 3.24070 0.00016 0.00014 -0.00121 -0.00107 3.23963 R3 2.56091 -0.00027 0.00016 -0.00200 -0.00184 2.55907 R4 2.53778 0.00093 -0.00031 0.00421 0.00390 2.54168 R5 2.65012 0.00071 -0.00028 0.00389 0.00361 2.65374 R6 1.84333 0.00223 -0.00014 0.00425 0.00411 1.84744 R7 2.55353 -0.00109 -0.00015 0.00021 0.00006 2.55359 R8 2.54424 0.00021 0.00028 -0.00258 -0.00230 2.54194 R9 2.73048 0.00068 -0.00031 0.00432 0.00401 2.73449 R10 2.49738 0.00000 -0.00003 0.00030 0.00027 2.49765 R11 2.56680 -0.00000 -0.00004 0.00041 0.00037 2.56716 R12 2.49788 -0.00072 -0.00039 0.00324 0.00285 2.50073 R13 2.46390 0.00115 -0.00007 0.00193 0.00186 2.46576 R14 2.60525 0.00030 -0.00005 0.00098 0.00092 2.60617 R15 2.19789 0.00010 -0.00006 0.00071 0.00064 2.19853 R16 2.04475 -0.00023 -0.00007 0.00026 0.00019 2.04494 R17 2.04303 -0.00013 0.00002 -0.00046 -0.00044 2.04259 R18 2.93771 0.00039 0.00002 0.00072 0.00074 2.93845 R19 2.06193 -0.00010 0.00010 -0.00123 -0.00113 2.06080 R20 2.06234 -0.00024 0.00005 -0.00100 -0.00095 2.06139 R21 2.95798 0.00186 0.00018 0.00291 0.00309 2.96107 R22 2.88358 -0.00103 -0.00012 -0.00108 -0.00120 2.88238 R23 2.89930 0.00008 0.00000 0.00017 0.00017 2.89947 R24 2.84136 0.00166 0.00003 0.00315 0.00318 2.84454 R25 2.06623 0.00022 0.00008 -0.00044 -0.00036 2.06587 R26 2.06432 -0.00005 -0.00003 0.00023 0.00020 2.06451 R27 2.06523 0.00012 0.00005 -0.00032 -0.00027 2.06496 R28 2.06516 -0.00005 -0.00001 -0.00003 -0.00004 2.06512 R29 2.59263 -0.00050 -0.00003 -0.00047 -0.00050 2.59213 R30 2.04215 -0.00009 -0.00003 0.00018 0.00015 2.04230 R31 2.77676 0.00021 0.00002 0.00015 0.00017 2.77693 R32 2.70042 0.00009 0.00012 -0.00111 -0.00098 2.69944 R33 2.65174 -0.00012 -0.00013 0.00114 0.00101 2.65275 R34 2.65097 -0.00016 -0.00015 0.00131 0.00116 2.65213 R35 2.61720 0.00024 0.00002 0.00015 0.00016 2.61736 R36 2.05064 -0.00004 0.00004 -0.00049 -0.00045 2.05020 R37 2.65159 -0.00032 -0.00013 0.00083 0.00070 2.65229 R38 2.04992 -0.00008 0.00001 -0.00022 -0.00022 2.04970 R39 2.64937 -0.00018 -0.00011 0.00081 0.00071 2.65008 R40 2.61891 0.00027 0.00003 0.00005 0.00008 2.61899 R41 2.05023 -0.00010 -0.00001 -0.00013 -0.00014 2.05010 R42 2.04889 -0.00004 0.00000 -0.00011 -0.00010 2.04879 R43 2.63854 -0.00036 -0.00008 0.00024 0.00016 2.63870 R44 2.63913 -0.00007 -0.00001 0.00003 0.00002 2.63915 R45 2.62102 -0.00024 0.00001 -0.00049 -0.00048 2.62054 R46 2.04601 0.00010 0.00001 0.00011 0.00011 2.04612 R47 2.62065 -0.00010 0.00001 -0.00027 -0.00026 2.62039 R48 2.62872 0.00021 0.00002 0.00015 0.00017 2.62889 R49 2.04897 -0.00004 -0.00001 0.00003 0.00002 2.04899 R50 2.61850 0.00006 -0.00003 0.00042 0.00039 2.61888 R51 2.04929 -0.00000 0.00001 -0.00013 -0.00012 2.04917 A1 1.56314 0.00067 -0.00004 0.00203 0.00199 1.56514 A2 1.85761 -0.00002 0.00048 -0.00493 -0.00445 1.85316 A3 1.91055 0.00092 0.00015 0.00083 0.00098 1.91153 A4 2.10741 -0.00034 -0.00039 0.00313 0.00274 2.11015 A5 2.26440 -0.00057 0.00023 -0.00380 -0.00357 2.26083 A6 1.79220 -0.00168 -0.00045 -0.00012 -0.00057 1.79162 A7 1.78891 -0.00147 -0.00029 -0.00106 -0.00136 1.78756 A8 1.95932 0.00096 0.00019 0.00101 0.00120 1.96052 A9 2.00529 0.00189 0.00052 0.00022 0.00073 2.00602 A10 2.12443 -0.00100 -0.00025 -0.00040 -0.00065 2.12378 A11 2.15345 -0.00089 -0.00026 0.00017 -0.00010 2.15335 A12 1.92782 0.00033 0.00008 0.00014 0.00022 1.92804 A13 2.14454 0.00019 0.00009 0.00011 0.00019 2.14473 A14 2.21078 -0.00053 -0.00016 -0.00030 -0.00047 2.21031 A15 1.96541 0.00093 0.00020 0.00074 0.00094 1.96635 A16 1.90364 -0.00053 0.00021 -0.00321 -0.00300 1.90063 A17 1.85755 -0.00039 -0.00037 0.00076 0.00039 1.85795 A18 1.92665 0.00018 -0.00013 0.00413 0.00400 1.93064 A19 1.91403 -0.00040 -0.00008 -0.00153 -0.00161 1.91242 A20 1.89417 0.00018 0.00016 -0.00111 -0.00095 1.89322 A21 1.92003 -0.00080 0.00016 -0.00212 -0.00196 1.91806 A22 1.91739 0.00199 0.00041 0.00809 0.00850 1.92589 A23 1.87435 -0.00076 -0.00040 -0.00201 -0.00240 1.87195 A24 1.90667 -0.00010 0.00021 -0.00058 -0.00037 1.90630 A25 1.91337 0.00124 -0.00004 0.00184 0.00180 1.91516 A26 1.93191 -0.00159 -0.00036 -0.00524 -0.00560 1.92632 A27 1.94438 -0.00056 -0.00006 0.00233 0.00223 1.94662 A28 1.91965 0.00263 0.00058 0.00997 0.01053 1.93017 A29 1.88936 -0.00085 -0.00028 -0.00452 -0.00479 1.88457 A30 1.91281 -0.00101 -0.00005 0.00116 0.00106 1.91387 A31 1.90479 0.00048 -0.00003 -0.00421 -0.00424 1.90055 A32 1.89190 -0.00071 -0.00017 -0.00513 -0.00528 1.88662 A33 1.92319 0.00005 -0.00019 0.00222 0.00203 1.92522 A34 1.92654 0.00006 0.00021 -0.00192 -0.00171 1.92483 A35 1.93101 -0.00010 -0.00005 0.00007 0.00002 1.93102 A36 1.89725 -0.00004 0.00006 -0.00074 -0.00067 1.89658 A37 1.89566 0.00004 -0.00012 0.00137 0.00125 1.89691 A38 1.88933 0.00000 0.00009 -0.00103 -0.00094 1.88840 A39 1.98280 -0.00110 -0.00009 -0.00185 -0.00197 1.98083 A40 2.13889 -0.00055 -0.00022 0.00061 0.00035 2.13924 A41 2.16143 0.00164 0.00030 0.00108 0.00134 2.16277 A42 1.92759 0.00020 0.00006 -0.00032 -0.00027 1.92731 A43 2.10775 -0.00017 0.00009 -0.00137 -0.00127 2.10648 A44 2.24757 -0.00003 -0.00015 0.00166 0.00151 2.24908 A45 1.99185 -0.00074 -0.00012 -0.00085 -0.00097 1.99088 A46 2.08727 0.00057 0.00005 0.00108 0.00113 2.08840 A47 2.20396 0.00016 0.00007 -0.00021 -0.00014 2.20382 A48 2.11588 -0.00017 0.00009 -0.00132 -0.00123 2.11465 A49 2.09238 0.00034 0.00003 0.00061 0.00064 2.09302 A50 2.07492 -0.00017 -0.00011 0.00071 0.00060 2.07551 A51 2.10850 0.00009 0.00007 -0.00042 -0.00035 2.10815 A52 2.09843 -0.00004 -0.00014 0.00132 0.00118 2.09961 A53 2.07609 -0.00005 0.00007 -0.00087 -0.00080 2.07529 A54 2.09056 0.00003 0.00012 -0.00121 -0.00109 2.08947 A55 2.09967 -0.00003 0.00014 -0.00153 -0.00139 2.09828 A56 2.09292 -0.00001 -0.00027 0.00275 0.00248 2.09540 A57 2.09380 0.00012 0.00009 -0.00064 -0.00055 2.09325 A58 2.09604 -0.00008 0.00017 -0.00193 -0.00176 2.09428 A59 2.09335 -0.00003 -0.00026 0.00257 0.00231 2.09566 A60 2.09043 -0.00000 0.00020 -0.00202 -0.00183 2.08860 A61 2.09298 0.00000 -0.00026 0.00269 0.00242 2.09540 A62 2.09977 -0.00000 0.00006 -0.00066 -0.00060 2.09917 A63 2.10855 0.00009 -0.00001 0.00040 0.00038 2.10894 A64 2.08200 0.00010 -0.00015 0.00205 0.00189 2.08390 A65 2.09260 -0.00019 0.00017 -0.00245 -0.00229 2.09031 A66 2.10090 -0.00028 -0.00017 0.00106 0.00087 2.10177 A67 2.14090 -0.00002 0.00005 -0.00053 -0.00050 2.14040 A68 2.04127 0.00031 0.00011 -0.00036 -0.00026 2.04100 A69 2.09581 -0.00017 -0.00001 -0.00051 -0.00051 2.09529 A70 2.08588 0.00009 -0.00012 0.00155 0.00143 2.08731 A71 2.10150 0.00008 0.00013 -0.00105 -0.00092 2.10058 A72 2.07120 -0.00020 0.00012 -0.00172 -0.00160 2.06960 A73 2.07642 -0.00001 -0.00002 0.00023 0.00021 2.07663 A74 2.13556 0.00021 -0.00009 0.00149 0.00139 2.13695 A75 2.06315 -0.00012 0.00008 -0.00112 -0.00104 2.06211 A76 2.09937 0.00018 -0.00018 0.00243 0.00225 2.10162 A77 2.12066 -0.00006 0.00009 -0.00130 -0.00121 2.11945 A78 2.08229 -0.00004 -0.00002 0.00016 0.00014 2.08243 A79 2.12011 -0.00004 0.00011 -0.00134 -0.00123 2.11888 A80 2.08079 0.00008 -0.00009 0.00118 0.00109 2.08188 A81 2.08336 -0.00007 0.00009 -0.00113 -0.00105 2.08232 A82 2.05152 0.00026 -0.00001 0.00080 0.00078 2.05230 A83 2.14829 -0.00019 -0.00008 0.00036 0.00027 2.14856 A84 3.14517 -0.00036 -0.00030 -0.01087 -0.01117 3.13400 A85 3.13744 0.00033 0.00040 0.00877 0.00917 3.14661 D1 -0.00329 0.00021 0.00015 0.00836 0.00850 0.00522 D2 3.12587 -0.00018 -0.00045 -0.00627 -0.00671 3.11917 D3 0.00915 -0.00014 -0.00010 -0.00578 -0.00589 0.00326 D4 -3.10917 -0.00006 0.00013 -0.00485 -0.00473 -3.11389 D5 1.23369 0.00028 -0.00273 0.04179 0.03906 1.27275 D6 -0.86587 -0.00036 -0.00336 0.03873 0.03537 -0.83051 D7 -2.96812 0.00087 -0.00292 0.04162 0.03870 -2.92942 D8 0.00367 -0.00004 0.00003 -0.00198 -0.00195 0.00172 D9 3.10576 0.00003 0.00002 0.00164 0.00167 3.10743 D10 -0.00386 -0.00004 -0.00013 0.00095 0.00082 -0.00304 D11 -3.13615 0.00010 -0.00032 0.00649 0.00617 -3.12998 D12 -3.10130 -0.00013 -0.00010 -0.00332 -0.00341 -3.10470 D13 0.04960 0.00001 -0.00028 0.00222 0.00194 0.05154 D14 -1.58672 0.00031 -0.00048 0.01353 0.01306 -1.57366 D15 2.55134 -0.00017 -0.00059 0.01006 0.00947 2.56080 D16 0.51101 0.00010 -0.00069 0.01258 0.01189 0.52289 D17 1.50643 0.00044 -0.00050 0.01814 0.01764 1.52407 D18 -0.63870 -0.00004 -0.00062 0.01467 0.01405 -0.62465 D19 -2.67903 0.00023 -0.00072 0.01718 0.01647 -2.66256 D20 -0.00243 0.00011 0.00008 0.00245 0.00253 0.00010 D21 3.13252 0.00001 0.00001 0.00024 0.00025 3.13277 D22 0.00022 -0.00013 -0.00015 -0.00191 -0.00207 -0.00185 D23 -3.13460 -0.00003 -0.00009 0.00035 0.00026 -3.13435 D24 0.00219 0.00009 0.00016 0.00051 0.00067 0.00286 D25 3.13404 -0.00005 0.00036 -0.00529 -0.00492 3.12912 D26 -0.00359 -0.00021 -0.00016 -0.00848 -0.00864 -0.01223 D27 -3.13257 0.00020 0.00045 0.00637 0.00682 -3.12575 D28 0.01101 0.00009 0.00008 0.00392 0.00400 0.01502 D29 3.13820 0.00009 -0.00006 0.00510 0.00504 -3.13994 D30 0.93137 -0.00102 -0.00330 0.00344 0.00014 0.93151 D31 3.03741 0.00087 -0.00256 0.01173 0.00917 3.04657 D32 -1.12601 -0.00037 -0.00289 0.00605 0.00316 -1.12285 D33 3.06357 -0.00093 -0.00299 0.00282 -0.00017 3.06340 D34 -1.11358 0.00097 -0.00224 0.01110 0.00886 -1.10473 D35 1.00619 -0.00027 -0.00258 0.00542 0.00285 1.00903 D36 -1.13348 -0.00085 -0.00292 0.00304 0.00013 -1.13335 D37 0.97255 0.00105 -0.00217 0.01133 0.00915 0.98170 D38 3.09232 -0.00019 -0.00251 0.00565 0.00314 3.09547 D39 -1.05403 0.00030 0.00103 0.02603 0.02706 -1.02697 D40 1.07054 0.00045 0.00133 0.03590 0.03725 1.10779 D41 3.13471 0.00059 0.00129 0.03272 0.03401 -3.11447 D42 3.12151 0.00011 0.00044 0.02398 0.02441 -3.13726 D43 -1.03710 0.00026 0.00074 0.03385 0.03460 -1.00250 D44 1.02707 0.00040 0.00070 0.03066 0.03136 1.05842 D45 1.01301 -0.00036 0.00058 0.02539 0.02595 1.03896 D46 3.13759 -0.00021 0.00087 0.03525 0.03613 -3.10947 D47 -1.08143 -0.00007 0.00083 0.03207 0.03289 -1.04854 D48 -0.00204 0.00029 -0.00136 -0.03324 -0.03460 -0.03664 D49 -3.12631 0.00007 -0.00123 -0.04473 -0.04595 3.11092 D50 2.08360 -0.00041 -0.00142 -0.03593 -0.03735 2.04624 D51 -1.04068 -0.00064 -0.00129 -0.04741 -0.04871 -1.08938 D52 -2.09507 -0.00074 -0.00141 -0.03880 -0.04022 -2.13529 D53 1.06384 -0.00097 -0.00128 -0.05029 -0.05157 1.01227 D54 1.00074 0.00111 -0.00008 0.01173 0.01165 1.01239 D55 3.09645 0.00113 0.00001 0.01101 0.01102 3.10747 D56 -1.09585 0.00110 0.00022 0.00853 0.00875 -1.08710 D57 -1.12779 -0.00115 -0.00074 -0.00320 -0.00393 -1.13172 D58 0.96792 -0.00113 -0.00064 -0.00392 -0.00456 0.96336 D59 3.05880 -0.00116 -0.00043 -0.00639 -0.00682 3.05197 D60 3.08605 0.00003 -0.00048 0.00485 0.00436 3.09041 D61 -1.10142 0.00004 -0.00039 0.00412 0.00373 -1.09769 D62 0.98945 0.00002 -0.00018 0.00165 0.00147 0.99092 D63 2.37901 -0.00001 -0.00136 0.00750 0.00612 2.38514 D64 -0.77629 -0.00046 -0.00203 -0.00867 -0.01072 -0.78701 D65 -1.76090 0.00035 -0.00109 0.01774 0.01666 -1.74423 D66 1.36698 -0.00010 -0.00176 0.00158 -0.00017 1.36681 D67 0.31641 -0.00007 -0.00125 0.01029 0.00905 0.32546 D68 -2.83889 -0.00052 -0.00192 -0.00587 -0.00779 -2.84668 D69 -0.01326 0.00007 0.00003 0.00243 0.00247 -0.01080 D70 -3.13932 0.00007 0.00019 0.00115 0.00134 -3.13798 D71 3.10268 -0.00002 -0.00021 0.00135 0.00113 3.10381 D72 -0.02338 -0.00002 -0.00006 0.00007 0.00000 -0.02337 D73 2.85831 -0.00001 -0.00007 0.00021 0.00014 2.85845 D74 -0.28498 -0.00001 -0.00018 0.00121 0.00103 -0.28395 D75 -0.29959 -0.00001 -0.00023 0.00154 0.00131 -0.29828 D76 2.84030 -0.00002 -0.00034 0.00255 0.00220 2.84251 D77 3.12793 0.00003 -0.00015 0.00241 0.00226 3.13019 D78 -0.03310 0.00002 -0.00034 0.00414 0.00381 -0.02929 D79 -0.01199 0.00003 -0.00004 0.00142 0.00138 -0.01061 D80 3.11017 0.00003 -0.00023 0.00315 0.00292 3.11310 D81 -3.13131 -0.00002 0.00017 -0.00247 -0.00230 -3.13361 D82 0.00220 -0.00005 0.00024 -0.00380 -0.00357 -0.00137 D83 0.00862 -0.00003 0.00006 -0.00149 -0.00143 0.00720 D84 -3.14105 -0.00005 0.00013 -0.00282 -0.00269 3.13944 D85 0.00687 -0.00001 -0.00003 0.00006 0.00003 0.00690 D86 3.13882 -0.00002 -0.00008 0.00031 0.00023 3.13905 D87 -3.11554 -0.00000 0.00016 -0.00167 -0.00152 -3.11705 D88 0.01641 -0.00001 0.00011 -0.00142 -0.00132 0.01510 D89 3.14030 -0.00003 0.00007 -0.00178 -0.00171 3.13860 D90 0.00174 -0.00002 0.00008 -0.00149 -0.00141 0.00033 D91 0.00832 -0.00002 0.00012 -0.00200 -0.00188 0.00643 D92 -3.13025 -0.00001 0.00013 -0.00171 -0.00159 -3.13183 D93 3.13957 0.00004 -0.00005 0.00170 0.00165 3.14123 D94 0.00183 0.00003 -0.00014 0.00238 0.00224 0.00407 D95 -0.00505 0.00003 -0.00006 0.00142 0.00136 -0.00369 D96 3.14039 0.00002 -0.00014 0.00209 0.00195 -3.14085 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13367 0.00002 -0.00008 0.00140 0.00132 -3.13235 D99 3.13752 0.00000 0.00007 -0.00058 -0.00051 3.13701 D100 0.00406 0.00003 0.00001 0.00073 0.00074 0.00480 D101 -3.12678 -0.00003 0.00012 -0.00387 -0.00375 -3.13053 D102 0.01426 -0.00011 -0.00025 -0.00267 -0.00293 0.01133 D103 -0.00155 0.00018 -0.00001 0.00698 0.00697 0.00542 D104 3.13949 0.00010 -0.00038 0.00817 0.00779 -3.13590 D105 -0.01101 -0.00021 -0.00021 -0.00199 -0.00220 -0.01321 D106 3.12566 0.00008 -0.00012 0.00524 0.00512 3.13078 D107 -3.13584 -0.00042 -0.00008 -0.01312 -0.01319 3.13416 D108 0.00084 -0.00014 0.00002 -0.00589 -0.00588 -0.00504 D109 -3.14122 -0.00007 0.00005 -0.00314 -0.00309 3.13888 D110 0.00117 -0.00010 -0.00000 -0.00347 -0.00347 -0.00230 D111 0.00093 0.00001 0.00042 -0.00435 -0.00392 -0.00299 D112 -3.13986 -0.00002 0.00037 -0.00467 -0.00430 3.13902 D113 -3.14078 -0.00006 -0.00005 -0.00192 -0.00197 3.14044 D114 -0.00009 0.00002 -0.00009 0.00149 0.00140 0.00131 D115 0.00001 -0.00004 0.00001 -0.00159 -0.00159 -0.00157 D116 3.14070 0.00004 -0.00004 0.00181 0.00178 -3.14070 D117 -0.00075 0.00008 0.00000 0.00280 0.00281 0.00206 D118 3.14152 0.00013 0.00003 0.00427 0.00430 -3.13736 D119 -3.14142 -0.00000 0.00005 -0.00065 -0.00060 3.14116 D120 0.00084 0.00005 0.00008 0.00082 0.00090 0.00175 D121 3.13707 0.00029 0.00008 0.00810 0.00818 -3.13793 D122 0.00032 0.00001 -0.00001 0.00100 0.00099 0.00130 D123 -0.00518 0.00024 0.00005 0.00666 0.00672 0.00154 D124 3.14125 -0.00004 -0.00004 -0.00043 -0.00048 3.14077 Item Value Threshold Converged? Maximum Force 0.002631 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.254808 0.000006 NO RMS Displacement 0.054849 0.000004 NO Predicted change in Energy=-2.324403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972286 7.927202 6.656467 2 9 0 -2.032663 10.770247 2.827818 3 9 0 2.356300 9.481643 -0.084822 4 8 0 1.100113 8.387970 4.416150 5 7 0 1.152899 11.156179 5.099819 6 7 0 2.174682 10.866040 5.935161 7 7 0 2.737554 12.574044 4.566846 8 7 0 -0.482822 7.372277 6.486307 9 7 0 3.739500 4.289142 12.046501 10 6 0 3.098568 11.740795 5.577214 11 6 0 1.506841 12.172345 4.292651 12 6 0 -0.072138 10.386537 5.128760 13 6 0 -0.038262 9.169737 4.161213 14 6 0 -1.338968 8.318286 4.357361 15 6 0 -1.357565 7.096530 3.429383 16 6 0 -1.466949 7.869214 5.788368 17 6 0 -2.197188 7.248034 8.026471 18 6 0 -0.870144 7.022233 7.762805 19 6 0 2.963477 4.756906 11.316762 20 6 0 0.114661 6.446980 8.689430 21 6 0 -0.133309 6.390780 10.069987 22 6 0 0.794623 5.834699 10.934899 23 6 0 2.001595 5.328102 10.428465 24 6 0 2.265581 5.385823 9.052383 25 6 0 1.327428 5.941034 8.196604 26 6 0 0.063038 9.660135 2.720467 27 6 0 1.177803 9.342124 1.942047 28 6 0 1.268038 9.803032 0.637270 29 6 0 0.279860 10.580982 0.053230 30 6 0 -0.838868 10.901911 0.815295 31 6 0 -0.926676 10.440775 2.119225 32 1 0 4.062050 11.782827 6.068081 33 1 0 0.844626 12.586225 3.545323 34 1 0 0.929207 7.925005 5.260069 35 1 0 -2.196921 8.953958 4.122945 36 1 0 -2.755507 7.034775 8.926911 37 1 0 -1.051769 6.799236 10.478201 38 1 0 0.594583 5.798158 12.000320 39 1 0 3.198293 4.993551 8.661101 40 1 0 1.526166 5.978661 7.131467 41 1 0 1.968666 8.734546 2.363657 42 1 0 0.383913 10.923081 -0.970392 43 1 0 -1.644833 11.503680 0.410124 44 1 0 -0.908305 11.044374 4.889325 45 1 0 -0.191806 10.034717 6.154351 46 1 0 -0.480194 6.470766 3.608778 47 1 0 -2.255278 6.499406 3.607172 48 1 0 -1.356974 7.408310 2.381987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860488 0.000000 3 F 8.732415 5.422819 0.000000 4 O 4.670734 4.244093 4.799257 0.000000 5 N 5.465034 3.931760 5.579672 2.851872 0.000000 6 N 5.970622 5.231301 6.179784 3.098859 1.351302 7 N 7.652576 5.388216 5.598777 4.497459 2.192152 8 N 2.556232 5.228073 7.462558 2.796939 4.349236 9 N 9.345374 12.661228 13.268168 9.054778 10.104607 10 C 7.250072 5.901752 6.141122 4.072264 2.086938 11 C 6.608437 4.079179 5.208043 3.808172 1.345135 12 C 4.097935 3.047167 5.822163 2.424099 1.447032 13 C 4.047058 2.883957 4.884672 1.404297 2.499160 14 C 2.847202 2.972007 5.894183 2.440784 3.848932 15 C 3.702892 3.783362 5.641913 2.946473 5.057028 16 C 1.738677 4.183405 7.191072 2.956670 4.259325 17 C 1.714338 6.281643 9.566417 5.020564 5.921315 18 C 2.542037 6.305010 8.834245 4.116704 5.317303 19 C 8.185500 11.540531 12.356695 8.017182 9.103806 20 C 3.981613 7.593427 9.551001 4.795777 6.011639 21 C 4.698138 8.673885 10.902831 6.121762 7.004708 22 C 6.072327 9.903430 11.712099 7.007610 7.905357 23 C 6.761862 10.181454 11.309594 6.806129 7.942370 24 C 6.295575 9.285049 10.013615 5.644985 7.082220 25 C 4.980404 7.964632 9.065125 4.508991 6.067806 26 C 5.263872 2.373991 3.627747 2.359930 3.014508 27 C 6.438244 3.623702 2.348727 2.652853 3.641832 28 C 7.598014 4.077822 1.344998 4.038630 4.664612 29 C 7.824432 3.616894 2.353552 4.951483 5.153747 30 C 6.893450 2.343658 3.610605 4.800594 4.731694 31 C 5.575763 1.354202 4.068868 3.687512 3.704103 32 H 8.043253 6.976399 6.786991 4.798646 3.129437 33 H 6.778977 3.477266 5.010143 4.295225 2.134601 34 H 4.143860 4.773250 5.746962 0.977622 3.242870 35 H 2.841505 2.236792 6.222184 3.358086 4.126179 36 H 2.449150 7.188545 10.645611 6.086370 6.848959 37 H 4.423386 8.675219 11.418742 6.625944 7.264331 38 H 6.768468 10.759130 12.756268 8.030089 8.754258 39 H 7.120457 9.734491 9.866260 5.826152 7.405698 40 H 4.925292 7.358393 8.064417 3.655029 5.574371 41 H 6.594924 4.513331 2.589105 2.255488 3.743843 42 H 8.854848 4.504398 2.598516 5.996212 6.123163 43 H 7.319161 2.556087 4.510285 5.769802 5.471864 44 H 4.135163 2.364135 6.151577 3.363647 2.074939 45 H 3.524884 3.872412 6.762101 2.720694 2.044003 46 H 4.197634 4.637412 5.545607 2.612448 5.181051 47 H 3.442513 4.347072 6.617493 3.934434 5.960638 48 H 4.598876 3.458026 4.916529 3.336890 5.266175 6 7 8 9 10 6 N 0.000000 7 N 2.259732 0.000000 8 N 4.424079 6.411984 0.000000 9 N 9.113326 11.206638 7.632134 0.000000 10 C 1.321699 1.358483 5.721605 9.888862 0.000000 11 C 2.202336 1.323329 5.640172 11.280596 2.090438 12 C 2.434832 3.604900 3.331270 9.978073 3.476852 13 C 3.304763 4.411236 2.972299 10.013463 4.295940 14 C 4.618034 5.896896 2.482001 10.057222 5.735271 15 C 5.741507 6.933035 3.191551 10.397895 6.785241 16 C 4.718474 6.426927 1.304826 8.893157 5.989798 17 C 6.047875 8.042827 2.307941 7.756285 7.364020 18 C 5.233173 7.352023 1.379128 6.860660 6.541584 19 C 8.179569 10.330540 6.484631 1.163414 9.040762 20 C 5.599801 7.836847 2.463110 5.391256 6.827449 21 C 6.515486 8.761231 3.732058 4.829300 7.697577 22 C 7.226087 9.473428 4.877087 3.506666 8.300297 23 C 7.133617 9.349004 5.088378 2.591870 8.115456 24 C 6.305404 8.486066 4.252583 3.512818 7.290839 25 C 5.485221 7.691581 2.872381 4.834102 6.605707 26 C 4.030819 4.364976 4.440024 11.372724 4.658819 27 C 4.388741 4.446088 5.223818 11.584253 4.759980 28 C 5.479018 5.027878 6.571554 12.910525 5.613272 29 C 6.186172 5.512285 7.229243 13.978373 6.309095 30 C 5.941027 5.446187 6.689205 13.814128 6.235623 31 C 4.935650 4.895740 5.355754 12.576430 5.463546 32 H 2.102457 2.152677 6.346947 9.591708 1.082134 33 H 3.231008 2.151008 6.131620 12.226688 3.150172 34 H 3.264452 5.036292 1.950128 8.195908 4.400792 35 H 5.104028 6.136050 3.320442 10.944603 6.158211 36 H 6.923577 8.936855 3.351946 7.710736 8.224189 37 H 6.898412 9.091286 4.072749 5.631731 8.103331 38 H 8.060167 10.284041 5.834637 3.488519 9.101713 39 H 6.554743 8.627808 4.892717 3.500004 7.419273 40 H 5.073282 7.179402 2.528721 5.648972 6.171737 41 H 4.164294 4.492991 4.986163 10.800691 4.543254 42 H 7.134197 6.239095 8.304324 14.990284 7.135065 43 H 6.746948 6.134275 7.439003 14.712099 7.018183 44 H 3.260427 3.966884 4.026870 10.883952 4.124709 45 H 2.517818 4.189213 2.698791 9.120539 3.751047 46 H 5.637273 6.965758 3.015444 9.682999 6.667494 47 H 6.641655 7.921526 3.491837 10.585126 7.747057 48 H 6.087162 6.944320 4.196533 11.362486 6.987973 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.379390 1.554959 0.000000 14 C 4.791303 2.545108 1.566932 0.000000 15 C 5.891854 3.919739 2.564044 1.534333 0.000000 16 C 5.440362 2.952541 2.525894 1.505266 2.484716 17 C 7.204865 4.771034 4.826398 3.917186 4.675590 18 C 6.649488 4.346671 4.274958 3.673772 4.361382 19 C 10.317396 8.899386 8.926667 8.923437 9.292793 20 C 7.351845 5.313508 5.285975 4.937777 5.500679 21 C 8.336318 6.354961 6.530332 6.148413 6.789294 22 C 9.208283 7.428442 7.595985 7.347409 7.909292 23 C 9.205251 7.614131 7.628736 7.547109 7.962314 24 C 8.323918 6.772509 6.599184 6.605705 6.904480 25 C 7.355425 5.579690 5.345466 5.244118 5.592026 26 C 3.296593 2.519089 1.525288 2.538819 3.015418 27 C 3.693745 3.578867 2.536381 3.635398 3.699047 28 C 4.362623 4.723350 3.811254 4.779124 4.691997 29 C 4.691546 5.091436 4.355266 5.125031 5.120642 30 C 4.382734 4.411289 3.851826 4.412646 4.645796 31 C 3.693795 3.128974 2.564086 3.111944 3.617479 32 H 3.135756 4.463570 5.222734 6.640828 7.635204 33 H 1.080891 2.861181 3.582067 4.862385 5.916066 34 H 4.394253 2.660653 1.921675 2.472684 3.044192 35 H 4.909650 2.752935 2.169754 1.093212 2.153041 36 H 8.126413 5.732427 5.886709 4.953258 5.672818 37 H 8.583578 6.514976 6.822814 6.313056 7.061709 38 H 10.043438 8.289516 8.556847 8.276744 8.885810 39 H 8.572016 7.228931 6.940087 7.082569 7.249086 40 H 6.813293 5.098507 4.631717 4.623689 4.823999 41 H 3.968974 3.813102 2.729168 3.884401 3.857807 42 H 5.524603 6.139668 5.439285 6.175615 6.085495 43 H 5.045213 5.097735 4.700961 5.081433 5.349898 44 H 2.731532 1.090529 2.191206 2.810695 4.233053 45 H 3.304661 1.090841 2.178156 2.737021 4.173415 46 H 6.076511 4.220203 2.790148 2.170530 1.092494 47 H 6.841466 4.710745 3.514654 2.170423 1.092729 48 H 5.877764 4.250342 2.829713 2.174968 1.092815 16 17 18 19 20 16 C 0.000000 17 C 2.434793 0.000000 18 C 2.229788 1.371697 0.000000 19 C 7.738106 6.607890 5.697277 0.000000 20 C 3.597277 2.534927 1.469487 4.227881 0.000000 21 C 4.721930 3.028274 2.502948 3.716729 1.403775 22 C 5.978356 4.405384 3.774104 2.451813 2.424740 23 C 6.326021 5.204373 4.268806 1.428480 2.799402 24 C 5.545521 4.943343 3.764787 2.451532 2.425746 25 C 4.162453 3.762993 2.487266 3.716747 1.403447 26 C 3.867852 6.251443 5.766675 10.312638 6.779053 27 C 4.894728 7.266085 6.592208 10.587641 7.418848 28 C 6.144397 8.551964 7.942161 11.932706 8.799468 29 C 6.580033 8.989821 8.568825 12.961050 9.576075 30 C 5.858600 8.197372 7.957435 12.747538 9.097122 31 C 4.513029 6.833985 6.598456 11.490620 7.759019 32 H 6.779708 7.973563 7.061295 8.838500 7.136148 33 H 5.711814 7.604578 7.189270 11.233122 8.042699 34 H 2.454338 4.229139 3.211908 7.131525 3.822115 35 H 2.117348 4.260011 4.329028 9.797753 5.699223 36 H 3.493869 1.080736 2.215828 6.603549 2.939348 37 H 4.828225 2.743061 2.730584 4.582194 2.164335 38 H 6.864950 5.068295 4.647614 2.676400 3.407828 39 H 6.187610 5.881894 4.634077 2.676505 3.409112 40 H 3.786402 4.034316 2.688853 4.590778 2.153814 41 H 4.927565 7.185507 6.335744 9.847302 6.977513 42 H 7.644124 10.055426 9.646658 13.987495 10.649889 43 H 6.493573 8.742102 8.645544 13.627554 9.859662 44 H 3.346939 5.090687 4.943275 9.789530 6.051718 45 H 2.539555 3.910497 3.481713 8.028798 4.403681 46 H 2.771273 4.802939 4.208576 8.614476 5.115412 47 H 2.693594 4.482635 4.411488 9.471510 5.607915 48 H 3.439180 5.708927 5.416573 10.272607 6.547802 21 22 23 24 25 21 C 0.000000 22 C 1.385047 0.000000 23 C 2.411557 1.403531 0.000000 24 C 2.792871 2.430858 1.402363 0.000000 25 C 2.417765 2.791675 2.410683 1.385911 0.000000 26 C 8.046284 9.090989 9.051947 7.950730 6.739323 27 C 8.746019 9.660240 9.423921 8.209291 7.121045 28 C 10.128346 11.045947 10.790301 9.556200 8.488939 29 C 10.865722 11.882882 11.755961 10.579108 9.430856 30 C 10.319759 11.434654 11.469464 10.388188 9.153516 31 C 8.958041 10.094301 10.186151 9.154874 7.890703 32 H 7.917731 8.351181 8.057413 7.283888 6.792298 33 H 9.050477 10.009567 10.069586 9.175653 8.125643 34 H 5.159273 6.049065 5.882707 4.755522 3.566225 35 H 6.796741 8.067331 8.398449 7.546183 6.171989 36 H 2.932111 4.251543 5.272326 5.286408 4.289519 37 H 1.084917 2.132620 3.389652 3.877564 3.406285 38 H 2.146442 1.084654 2.161335 3.413589 3.876305 39 H 3.877729 3.413988 2.160459 1.084865 2.147934 40 H 3.399794 3.875819 3.394032 2.141987 1.084172 41 H 8.324605 9.124345 8.754774 7.486064 6.499089 42 H 11.945678 12.953619 12.800571 11.604220 10.475916 43 H 11.033558 12.200785 12.320769 11.287522 10.020311 44 H 7.006840 8.160247 8.474984 7.708683 6.479249 45 H 5.349196 6.439474 6.725421 6.004128 4.820488 46 H 6.471008 7.463363 7.346637 6.192674 4.959461 47 H 6.803126 7.964880 8.125451 7.164395 5.848969 48 H 7.850992 8.958679 8.963987 7.855415 6.570288 26 27 28 29 30 26 C 0.000000 27 C 1.396341 0.000000 28 C 2.410841 1.386731 0.000000 29 C 2.830039 2.430782 1.386652 0.000000 30 C 2.446451 2.787376 2.382914 1.391148 0.000000 31 C 1.396576 2.380600 2.723908 2.396607 1.385853 32 H 5.630669 5.594647 6.420266 7.206096 7.237871 33 H 3.138991 3.633964 4.047495 4.066285 3.622722 34 H 3.195388 3.616531 5.001206 5.881074 5.634188 35 H 2.751917 4.036799 4.987664 5.034305 4.071778 36 H 7.304564 8.341649 9.621346 10.026527 9.188392 37 H 8.343259 9.181677 10.547427 11.169371 10.499953 38 H 10.065440 10.680295 12.066958 12.872740 12.377716 39 H 8.179118 8.254584 9.551904 10.669212 10.619042 40 H 5.928821 6.193894 7.541024 8.534405 8.350198 41 H 2.148359 1.082761 2.147779 3.405799 3.870031 42 H 3.914132 3.407636 2.149596 1.084279 2.164329 43 H 3.413673 3.871225 3.380624 2.164068 1.084375 44 H 2.750194 3.991985 4.935319 5.001428 4.077111 45 H 3.463642 4.483193 5.711656 6.143660 5.447590 46 H 3.355037 3.711016 4.794806 5.487575 5.250451 47 H 4.018837 4.758123 5.669923 5.976345 5.402115 48 H 2.683603 3.218428 3.958462 4.262415 3.863704 31 32 33 34 35 31 C 0.000000 32 H 6.502458 0.000000 33 H 3.126375 4.166722 0.000000 34 H 4.431512 5.034917 4.967341 0.000000 35 H 2.799829 7.138682 4.772632 3.482021 0.000000 36 H 7.828795 8.786124 8.528835 5.274026 5.203207 37 H 9.118603 8.392644 9.227694 5.693902 6.807604 38 H 11.022893 9.112138 10.845615 7.075765 8.933343 39 H 9.459586 7.318750 9.453022 5.030825 8.086286 40 H 7.144891 6.422604 7.548829 2.765275 5.636042 41 H 3.369565 5.234217 4.182730 3.181985 4.527179 42 H 3.390574 7.987988 4.834251 6.935737 6.039886 43 H 2.136947 8.041077 4.147141 6.553973 4.537722 44 H 2.835158 5.161318 2.693773 3.639281 2.572491 45 H 4.121548 4.599850 3.793601 2.550941 3.052071 46 H 4.263694 7.409328 6.257636 2.613040 3.062313 47 H 4.417416 8.595304 6.831003 3.860744 2.508835 48 H 3.074093 7.879691 5.745538 3.711732 2.474970 36 37 38 39 40 36 H 0.000000 37 H 2.316182 0.000000 38 H 4.711493 2.455500 0.000000 39 H 6.299602 4.962397 4.310115 0.000000 40 H 4.761482 4.303454 4.960460 2.471079 0.000000 41 H 8.263372 8.872106 10.167387 7.427303 5.524737 42 H 11.087447 12.253063 13.948068 11.655287 9.559924 43 H 9.681960 11.128777 13.111087 11.572220 9.260535 44 H 5.982569 7.019780 8.963688 8.228177 6.051057 45 H 4.822789 5.468414 7.262382 6.571904 4.511959 46 H 5.811858 6.900982 8.486785 6.421791 4.083746 47 H 5.369960 6.982075 8.891479 7.586253 5.195301 48 H 6.703093 8.124826 9.945527 8.124580 5.737069 41 42 43 44 45 41 H 0.000000 42 H 4.291504 0.000000 43 H 4.953965 2.521653 0.000000 44 H 4.471159 6.001735 4.562529 0.000000 45 H 4.552740 7.202958 6.104530 1.770048 0.000000 46 H 3.559766 6.445043 6.076017 4.768749 4.389174 47 H 4.938004 6.891177 5.969633 4.910701 4.821251 48 H 3.580380 5.159724 4.554466 4.439483 4.741979 46 47 48 46 H 0.000000 47 H 1.775317 0.000000 48 H 1.775598 1.770349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318319 0.0724231 0.0651423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5435372528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= 0.021734 0.004477 -0.006168 Rot= 1.000000 -0.000083 0.000530 -0.000396 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3563. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2857 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3634 724. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20773286 A.U. after 10 cycles NFock= 10 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 -0.000077893 0.000589792 -0.000214965 2 9 0.000011650 0.001077689 0.000168631 3 9 -0.000514407 0.000110982 0.000255209 4 8 -0.000881422 -0.000751026 0.001346261 5 7 0.001093475 -0.000316358 0.001096331 6 7 -0.000349707 -0.001413751 0.000898126 7 7 -0.000529780 0.000534126 -0.000715297 8 7 0.000089453 0.000041496 -0.000846110 9 7 -0.000179637 0.000346549 -0.000611343 10 6 -0.002422144 0.000173663 -0.001273093 11 6 0.001500227 0.000735890 0.000452260 12 6 0.001253375 0.000036955 -0.000417190 13 6 -0.000935955 -0.000053807 0.000023690 14 6 0.000237356 0.000044401 0.000564417 15 6 0.000131781 0.000005268 0.000176811 16 6 -0.000141766 -0.000728815 0.000087676 17 6 -0.000042736 -0.000141102 -0.000211847 18 6 0.000611972 -0.000141272 -0.000192355 19 6 0.000263190 -0.000645045 0.001229076 20 6 0.000363771 -0.000076591 0.000031959 21 6 0.000338510 -0.000211876 -0.000692477 22 6 0.000477547 -0.000132385 -0.000562920 23 6 0.000121255 0.000127971 -0.000230936 24 6 -0.000619049 0.000174912 0.000559356 25 6 -0.000673148 0.000241023 0.000192008 26 6 -0.000279115 -0.000927947 -0.000435368 27 6 0.000014354 0.000129764 0.000324336 28 6 0.000345260 0.000058093 -0.000151938 29 6 0.000264754 -0.000168032 -0.000114202 30 6 0.000012380 -0.000070336 0.000182611 31 6 0.000038890 -0.000000437 -0.000138241 32 1 -0.000247583 -0.000054068 -0.000131471 33 1 0.000215881 0.000145785 -0.000271660 34 1 0.000470777 0.000965686 -0.000074951 35 1 0.000214914 -0.000125820 0.000143050 36 1 0.000074699 -0.000015688 -0.000121182 37 1 -0.000101869 0.000121924 -0.000082391 38 1 0.000261335 -0.000099870 0.000020853 39 1 -0.000012870 0.000017817 0.000236557 40 1 -0.000154061 0.000130764 -0.000008816 41 1 0.000018124 0.000008300 0.000062308 42 1 0.000060342 -0.000029655 0.000083475 43 1 -0.000067582 0.000001562 0.000051603 44 1 -0.000397461 0.000416052 -0.000596410 45 1 0.000204056 -0.000006314 0.000050596 46 1 -0.000094456 -0.000004949 -0.000160891 47 1 -0.000141068 -0.000163650 -0.000004821 48 1 0.000174382 0.000042326 0.000023673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422144 RMS 0.000501997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111126 RMS 0.000472999 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= 5.07D-05 DEPred=-2.32D-04 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00207 0.00288 0.00314 0.00595 0.00776 Eigenvalues --- 0.01055 0.01167 0.01253 0.01447 0.01531 Eigenvalues --- 0.01690 0.01702 0.01705 0.01792 0.01816 Eigenvalues --- 0.02000 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 0.02200 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02342 0.02455 Eigenvalues --- 0.02496 0.02529 0.02554 0.04180 0.04453 Eigenvalues --- 0.04798 0.05378 0.05430 0.05547 0.05615 Eigenvalues --- 0.05835 0.06584 0.07208 0.09563 0.12606 Eigenvalues --- 0.14929 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 0.16491 Eigenvalues --- 0.17418 0.17677 0.19525 0.21948 0.22099 Eigenvalues --- 0.22298 0.22674 0.23313 0.23514 0.23688 Eigenvalues --- 0.23726 0.24370 0.24624 0.24855 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25885 0.27180 0.28150 0.29024 0.29199 Eigenvalues --- 0.30333 0.31388 0.33298 0.33983 0.34420 Eigenvalues --- 0.34489 0.34529 0.34570 0.34710 0.34981 Eigenvalues --- 0.35329 0.35415 0.35421 0.35450 0.35485 Eigenvalues --- 0.35499 0.35667 0.35797 0.35838 0.35923 Eigenvalues --- 0.36056 0.38477 0.41007 0.41592 0.42357 Eigenvalues --- 0.42839 0.43012 0.44358 0.45368 0.45881 Eigenvalues --- 0.46623 0.46641 0.46861 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48211 0.49023 0.51616 Eigenvalues --- 0.52052 0.53607 0.54173 0.56194 0.59285 Eigenvalues --- 0.62382 0.63955 1.26076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.71339309D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37848 0.33930 0.28222 Iteration 1 RMS(Cart)= 0.10124511 RMS(Int)= 0.00094614 Iteration 2 RMS(Cart)= 0.00289495 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28562 -0.00042 0.00215 -0.00504 -0.00289 3.28273 R2 3.23963 0.00035 0.00136 -0.00206 -0.00071 3.23892 R3 2.55907 0.00034 0.00196 -0.00352 -0.00156 2.55751 R4 2.54168 -0.00058 -0.00398 0.00733 0.00336 2.54504 R5 2.65374 -0.00022 -0.00367 0.00695 0.00328 2.65702 R6 1.84744 -0.00060 -0.00326 0.00634 0.00307 1.85051 R7 2.55359 -0.00127 -0.00080 0.00030 -0.00050 2.55310 R8 2.54194 0.00098 0.00285 -0.00455 -0.00171 2.54023 R9 2.73449 -0.00073 -0.00407 0.00718 0.00311 2.73760 R10 2.49765 -0.00007 -0.00032 0.00055 0.00023 2.49788 R11 2.56716 -0.00013 -0.00044 0.00067 0.00024 2.56740 R12 2.50073 -0.00201 -0.00375 0.00557 0.00182 2.50255 R13 2.46576 -0.00045 -0.00150 0.00282 0.00132 2.46709 R14 2.60617 -0.00051 -0.00085 0.00126 0.00042 2.60659 R15 2.19853 -0.00064 -0.00073 0.00117 0.00045 2.19898 R16 2.04494 -0.00028 -0.00046 0.00044 -0.00001 2.04492 R17 2.04259 0.00011 0.00038 -0.00065 -0.00027 2.04232 R18 2.93845 -0.00037 -0.00035 0.00033 -0.00002 2.93842 R19 2.06080 0.00069 0.00121 -0.00153 -0.00032 2.06049 R20 2.06139 0.00003 0.00085 -0.00168 -0.00083 2.06056 R21 2.96107 -0.00069 -0.00102 0.00196 0.00094 2.96201 R22 2.88238 -0.00022 0.00015 -0.00110 -0.00095 2.88142 R23 2.89947 0.00008 -0.00011 0.00035 0.00024 2.89971 R24 2.84454 -0.00128 -0.00183 0.00262 0.00080 2.84534 R25 2.06587 -0.00027 0.00065 -0.00145 -0.00080 2.06508 R26 2.06451 -0.00010 -0.00029 0.00040 0.00012 2.06463 R27 2.06496 0.00020 0.00044 -0.00054 -0.00010 2.06486 R28 2.06512 -0.00001 -0.00001 -0.00002 -0.00003 2.06510 R29 2.59213 0.00037 0.00018 -0.00020 -0.00002 2.59211 R30 2.04230 -0.00014 -0.00027 0.00031 0.00004 2.04234 R31 2.77693 0.00011 0.00001 0.00020 0.00020 2.77713 R32 2.69944 0.00056 0.00124 -0.00174 -0.00051 2.69893 R33 2.65275 -0.00060 -0.00128 0.00183 0.00055 2.65331 R34 2.65213 -0.00091 -0.00149 0.00194 0.00045 2.65258 R35 2.61736 0.00031 -0.00001 0.00036 0.00035 2.61771 R36 2.05020 0.00010 0.00048 -0.00080 -0.00033 2.04987 R37 2.65229 -0.00080 -0.00108 0.00121 0.00013 2.65242 R38 2.04970 -0.00002 0.00017 -0.00039 -0.00021 2.04948 R39 2.65008 -0.00051 -0.00097 0.00132 0.00035 2.65043 R40 2.61899 0.00038 0.00011 0.00020 0.00031 2.61930 R41 2.05010 -0.00010 0.00005 -0.00026 -0.00021 2.04989 R42 2.04879 -0.00002 0.00008 -0.00018 -0.00010 2.04868 R43 2.63870 -0.00030 -0.00049 0.00053 0.00004 2.63875 R44 2.63915 0.00042 -0.00008 0.00052 0.00043 2.63958 R45 2.62054 -0.00020 0.00036 -0.00095 -0.00059 2.61995 R46 2.04612 0.00003 -0.00003 0.00013 0.00011 2.04623 R47 2.62039 -0.00030 0.00023 -0.00074 -0.00051 2.61989 R48 2.62889 0.00017 -0.00002 0.00025 0.00024 2.62912 R49 2.04899 -0.00008 -0.00007 0.00001 -0.00006 2.04893 R50 2.61888 -0.00012 -0.00040 0.00069 0.00029 2.61918 R51 2.04917 0.00003 0.00014 -0.00022 -0.00009 2.04909 A1 1.56514 -0.00072 -0.00143 0.00198 0.00055 1.56569 A2 1.85316 -0.00000 0.00518 -0.00977 -0.00459 1.84858 A3 1.91153 0.00085 0.00016 0.00170 0.00186 1.91339 A4 2.11015 -0.00046 -0.00366 0.00592 0.00226 2.11241 A5 2.26083 -0.00038 0.00340 -0.00738 -0.00398 2.25685 A6 1.79162 -0.00186 -0.00194 -0.00045 -0.00240 1.78923 A7 1.78756 -0.00113 -0.00065 -0.00184 -0.00249 1.78507 A8 1.96052 -0.00015 0.00020 -0.00007 0.00014 1.96066 A9 2.00602 0.00191 0.00217 0.00050 0.00267 2.00869 A10 2.12378 -0.00098 -0.00088 -0.00076 -0.00164 2.12214 A11 2.15335 -0.00092 -0.00128 0.00025 -0.00103 2.15232 A12 1.92804 0.00023 0.00025 0.00010 0.00035 1.92839 A13 2.14473 0.00021 0.00033 0.00024 0.00057 2.14530 A14 2.21031 -0.00044 -0.00054 -0.00045 -0.00099 2.20932 A15 1.96635 0.00083 0.00044 0.00119 0.00162 1.96798 A16 1.90063 -0.00028 0.00291 -0.00671 -0.00380 1.89684 A17 1.85795 -0.00031 -0.00210 0.00297 0.00086 1.85881 A18 1.93064 -0.00043 -0.00315 0.00524 0.00209 1.93274 A19 1.91242 -0.00011 0.00062 -0.00144 -0.00082 1.91160 A20 1.89322 0.00030 0.00140 -0.00148 -0.00008 1.89314 A21 1.91806 -0.00010 0.00202 -0.00511 -0.00309 1.91498 A22 1.92589 -0.00087 -0.00320 0.00615 0.00296 1.92885 A23 1.87195 0.00050 -0.00053 0.00033 -0.00020 1.87175 A24 1.90630 0.00093 0.00131 0.00044 0.00176 1.90806 A25 1.91516 -0.00085 -0.00130 0.00138 0.00009 1.91525 A26 1.92632 0.00037 0.00165 -0.00324 -0.00160 1.92472 A27 1.94662 0.00042 -0.00167 0.00255 0.00089 1.94751 A28 1.93017 -0.00054 -0.00362 0.00761 0.00400 1.93417 A29 1.88457 0.00003 0.00155 -0.00308 -0.00154 1.88303 A30 1.91387 -0.00052 -0.00092 -0.00110 -0.00200 1.91187 A31 1.90055 -0.00014 0.00248 -0.00523 -0.00275 1.89780 A32 1.88662 0.00078 0.00243 -0.00110 0.00133 1.88795 A33 1.92522 0.00019 -0.00222 0.00465 0.00243 1.92765 A34 1.92483 0.00011 0.00212 -0.00350 -0.00137 1.92346 A35 1.93102 -0.00014 -0.00029 -0.00002 -0.00031 1.93072 A36 1.89658 -0.00010 0.00074 -0.00148 -0.00074 1.89584 A37 1.89691 -0.00011 -0.00137 0.00200 0.00064 1.89755 A38 1.88840 0.00004 0.00103 -0.00173 -0.00070 1.88770 A39 1.98083 0.00085 0.00078 -0.00088 -0.00010 1.98072 A40 2.13924 0.00126 -0.00135 0.00416 0.00279 2.14203 A41 2.16277 -0.00211 0.00069 -0.00378 -0.00311 2.15966 A42 1.92731 0.00039 0.00045 -0.00000 0.00045 1.92776 A43 2.10648 -0.00018 0.00124 -0.00278 -0.00154 2.10494 A44 2.24908 -0.00021 -0.00171 0.00282 0.00112 2.25020 A45 1.99088 -0.00037 0.00001 -0.00110 -0.00109 1.98979 A46 2.08840 0.00020 -0.00046 0.00155 0.00109 2.08948 A47 2.20382 0.00017 0.00043 -0.00043 0.00000 2.20382 A48 2.11465 0.00018 0.00120 -0.00206 -0.00086 2.11379 A49 2.09302 0.00017 -0.00026 0.00098 0.00073 2.09375 A50 2.07551 -0.00035 -0.00094 0.00108 0.00014 2.07565 A51 2.10815 0.00024 0.00055 -0.00059 -0.00004 2.10811 A52 2.09961 -0.00026 -0.00144 0.00213 0.00069 2.10030 A53 2.07529 0.00002 0.00086 -0.00150 -0.00064 2.07465 A54 2.08947 0.00025 0.00131 -0.00203 -0.00072 2.08875 A55 2.09828 0.00016 0.00159 -0.00250 -0.00091 2.09737 A56 2.09540 -0.00041 -0.00290 0.00453 0.00163 2.09703 A57 2.09325 0.00013 0.00082 -0.00124 -0.00042 2.09283 A58 2.09428 0.00049 0.00194 -0.00291 -0.00097 2.09331 A59 2.09566 -0.00061 -0.00276 0.00415 0.00139 2.09704 A60 2.08860 0.00043 0.00213 -0.00325 -0.00112 2.08748 A61 2.09540 -0.00043 -0.00283 0.00440 0.00157 2.09698 A62 2.09917 -0.00000 0.00070 -0.00115 -0.00045 2.09872 A63 2.10894 0.00004 -0.00030 0.00066 0.00036 2.10930 A64 2.08390 -0.00022 -0.00196 0.00327 0.00132 2.08521 A65 2.09031 0.00018 0.00227 -0.00395 -0.00168 2.08863 A66 2.10177 -0.00114 -0.00140 0.00057 -0.00082 2.10095 A67 2.14040 0.00103 0.00058 0.00051 0.00110 2.14150 A68 2.04100 0.00011 0.00074 -0.00104 -0.00029 2.04071 A69 2.09529 0.00007 0.00027 -0.00056 -0.00029 2.09500 A70 2.08731 -0.00008 -0.00151 0.00274 0.00124 2.08854 A71 2.10058 0.00001 0.00122 -0.00218 -0.00095 2.09963 A72 2.06960 0.00004 0.00159 -0.00302 -0.00143 2.06817 A73 2.07663 -0.00008 -0.00026 0.00039 0.00013 2.07677 A74 2.13695 0.00003 -0.00133 0.00263 0.00130 2.13825 A75 2.06211 0.00000 0.00108 -0.00212 -0.00104 2.06107 A76 2.10162 -0.00006 -0.00229 0.00431 0.00202 2.10364 A77 2.11945 0.00006 0.00121 -0.00219 -0.00098 2.11847 A78 2.08243 0.00011 -0.00017 0.00056 0.00039 2.08282 A79 2.11888 0.00003 0.00131 -0.00244 -0.00113 2.11775 A80 2.08188 -0.00013 -0.00114 0.00188 0.00074 2.08262 A81 2.08232 0.00068 0.00111 -0.00108 0.00003 2.08235 A82 2.05230 -0.00036 -0.00054 0.00056 0.00002 2.05232 A83 2.14856 -0.00032 -0.00058 0.00053 -0.00005 2.14851 A84 3.13400 0.00065 0.00540 0.00189 0.00729 3.14129 A85 3.14661 -0.00029 -0.00367 0.00308 -0.00060 3.14602 D1 0.00522 -0.00015 -0.00450 0.00766 0.00316 0.00838 D2 3.11917 -0.00029 0.00191 -0.01190 -0.01001 3.10915 D3 0.00326 0.00013 0.00315 -0.00449 -0.00135 0.00192 D4 -3.11389 0.00007 0.00360 -0.00610 -0.00250 -3.11640 D5 1.27275 -0.00009 -0.03812 0.06234 0.02421 1.29696 D6 -0.83051 -0.00063 -0.03902 0.06115 0.02213 -0.80838 D7 -2.92942 -0.00087 -0.03886 0.06134 0.02248 -2.90694 D8 0.00172 0.00007 0.00137 -0.00186 -0.00049 0.00123 D9 3.10743 0.00010 -0.00096 0.00430 0.00335 3.11077 D10 -0.00304 -0.00006 -0.00118 0.00121 0.00003 -0.00301 D11 -3.12998 -0.00009 -0.00543 0.00951 0.00409 -3.12589 D12 -3.10470 -0.00010 0.00163 -0.00603 -0.00440 -3.10911 D13 0.05154 -0.00013 -0.00262 0.00227 -0.00034 0.05120 D14 -1.57366 -0.00010 -0.01052 0.02115 0.01062 -1.56303 D15 2.56080 0.00008 -0.00890 0.01847 0.00958 2.57039 D16 0.52289 0.00004 -0.01088 0.02201 0.01113 0.53402 D17 1.52407 -0.00004 -0.01350 0.02897 0.01547 1.53954 D18 -0.62465 0.00015 -0.01188 0.02630 0.01442 -0.61023 D19 -2.66256 0.00011 -0.01386 0.02983 0.01597 -2.64660 D20 0.00010 -0.00006 -0.00118 0.00199 0.00081 0.00091 D21 3.13277 0.00001 -0.00009 0.00048 0.00039 3.13315 D22 -0.00185 0.00003 0.00051 -0.00130 -0.00080 -0.00264 D23 -3.13435 -0.00005 -0.00061 0.00025 -0.00036 -3.13470 D24 0.00286 0.00002 0.00042 0.00001 0.00043 0.00329 D25 3.12912 0.00006 0.00487 -0.00868 -0.00380 3.12532 D26 -0.01223 0.00013 0.00454 -0.00859 -0.00406 -0.01629 D27 -3.12575 0.00020 -0.00194 0.01112 0.00916 -3.11659 D28 0.01502 -0.00003 -0.00206 0.00508 0.00301 0.01803 D29 -3.13994 -0.00005 -0.00342 0.00648 0.00306 -3.13688 D30 0.93151 0.00026 -0.01682 0.02372 0.00690 0.93842 D31 3.04657 -0.00029 -0.01865 0.02838 0.00973 3.05630 D32 -1.12285 0.00022 -0.01660 0.02553 0.00893 -1.11392 D33 3.06340 0.00016 -0.01504 0.01970 0.00467 3.06807 D34 -1.10473 -0.00038 -0.01687 0.02437 0.00750 -1.09723 D35 1.00903 0.00012 -0.01482 0.02152 0.00669 1.01573 D36 -1.13335 0.00019 -0.01487 0.02022 0.00535 -1.12801 D37 0.98170 -0.00035 -0.01670 0.02488 0.00818 0.98988 D38 3.09547 0.00015 -0.01466 0.02203 0.00737 3.10284 D39 -1.02697 -0.00048 -0.01158 -0.06542 -0.07699 -1.10396 D40 1.10779 -0.00124 -0.01642 -0.05969 -0.07612 1.03168 D41 -3.11447 -0.00058 -0.01461 -0.05854 -0.07316 3.09556 D42 -3.13726 -0.00041 -0.01292 -0.06324 -0.07616 3.06976 D43 -1.00250 -0.00116 -0.01776 -0.05752 -0.07529 -1.07779 D44 1.05842 -0.00051 -0.01596 -0.05637 -0.07233 0.98609 D45 1.03896 -0.00018 -0.01320 -0.06320 -0.07639 0.96256 D46 -3.10947 -0.00094 -0.01804 -0.05748 -0.07552 3.09820 D47 -1.04854 -0.00028 -0.01623 -0.05633 -0.07256 -1.12110 D48 -0.03664 0.00032 0.01461 0.00740 0.02201 -0.01463 D49 3.11092 0.00067 0.02234 0.00046 0.02281 3.13373 D50 2.04624 0.00002 0.01600 0.00224 0.01824 2.06448 D51 -1.08938 0.00037 0.02374 -0.00470 0.01904 -1.07034 D52 -2.13529 0.00086 0.01785 0.00162 0.01947 -2.11582 D53 1.01227 0.00122 0.02558 -0.00532 0.02027 1.03254 D54 1.01239 -0.00036 -0.00764 0.01568 0.00803 1.02042 D55 3.10747 -0.00029 -0.00679 0.01457 0.00779 3.11526 D56 -1.08710 -0.00025 -0.00431 0.01015 0.00584 -1.08126 D57 -1.13172 0.00041 -0.00129 0.00504 0.00375 -1.12797 D58 0.96336 0.00047 -0.00043 0.00393 0.00350 0.96686 D59 3.05197 0.00051 0.00204 -0.00049 0.00156 3.05353 D60 3.09041 -0.00016 -0.00516 0.01007 0.00490 3.09532 D61 -1.09769 -0.00009 -0.00431 0.00897 0.00466 -1.09303 D62 0.99092 -0.00005 -0.00183 0.00455 0.00272 0.99364 D63 2.38514 -0.00005 -0.01072 0.01038 -0.00033 2.38481 D64 -0.78701 -0.00015 -0.00364 -0.01116 -0.01479 -0.80180 D65 -1.74423 -0.00023 -0.01586 0.01799 0.00212 -1.74211 D66 1.36681 -0.00033 -0.00878 -0.00356 -0.01234 1.35446 D67 0.32546 -0.00024 -0.01197 0.01043 -0.00155 0.32392 D68 -2.84668 -0.00034 -0.00489 -0.01111 -0.01601 -2.86269 D69 -0.01080 -0.00009 -0.00136 0.00076 -0.00059 -0.01139 D70 -3.13798 -0.00006 0.00012 -0.00077 -0.00065 -3.13863 D71 3.10381 -0.00001 -0.00179 0.00243 0.00064 3.10445 D72 -0.02337 0.00001 -0.00032 0.00090 0.00058 -0.02279 D73 2.85845 0.00004 -0.00044 0.00214 0.00171 2.86015 D74 -0.28395 0.00003 -0.00155 0.00388 0.00232 -0.28163 D75 -0.29828 0.00001 -0.00198 0.00373 0.00175 -0.29653 D76 2.84251 -0.00000 -0.00310 0.00546 0.00237 2.84487 D77 3.13019 -0.00001 -0.00218 0.00397 0.00179 3.13198 D78 -0.02929 -0.00004 -0.00407 0.00692 0.00285 -0.02644 D79 -0.01061 0.00000 -0.00107 0.00226 0.00119 -0.00942 D80 3.11310 -0.00003 -0.00296 0.00520 0.00224 3.11534 D81 -3.13361 0.00002 0.00229 -0.00402 -0.00172 -3.13533 D82 -0.00137 0.00004 0.00341 -0.00587 -0.00246 -0.00383 D83 0.00720 0.00001 0.00120 -0.00232 -0.00112 0.00607 D84 3.13944 0.00003 0.00232 -0.00418 -0.00186 3.13758 D85 0.00690 -0.00001 -0.00015 -0.00005 -0.00020 0.00670 D86 3.13905 -0.00002 -0.00054 0.00057 0.00003 3.13908 D87 -3.11705 0.00002 0.00174 -0.00299 -0.00125 -3.11831 D88 0.01510 0.00001 0.00135 -0.00237 -0.00102 0.01408 D89 3.13860 0.00002 0.00142 -0.00258 -0.00116 3.13743 D90 0.00033 0.00002 0.00127 -0.00214 -0.00088 -0.00054 D91 0.00643 0.00002 0.00177 -0.00316 -0.00138 0.00505 D92 -3.13183 0.00002 0.00162 -0.00272 -0.00109 -3.13293 D93 3.14123 -0.00001 -0.00128 0.00251 0.00123 -3.14073 D94 0.00407 -0.00003 -0.00208 0.00361 0.00153 0.00560 D95 -0.00369 -0.00001 -0.00114 0.00208 0.00094 -0.00275 D96 -3.14085 -0.00003 -0.00193 0.00317 0.00124 -3.13961 D97 -0.00014 -0.00000 -0.00011 0.00017 0.00007 -0.00007 D98 -3.13235 -0.00002 -0.00121 0.00200 0.00079 -3.13156 D99 3.13701 0.00002 0.00068 -0.00091 -0.00023 3.13678 D100 0.00480 -0.00000 -0.00042 0.00091 0.00049 0.00529 D101 -3.13053 0.00007 0.00293 -0.00306 -0.00012 -3.13066 D102 0.01133 0.00016 0.00055 0.00255 0.00311 0.01444 D103 0.00542 -0.00026 -0.00437 0.00350 -0.00087 0.00455 D104 -3.13590 -0.00017 -0.00675 0.00911 0.00236 -3.13354 D105 -0.01321 0.00040 0.00030 0.00387 0.00417 -0.00904 D106 3.13078 -0.00012 -0.00377 0.00417 0.00042 3.13119 D107 3.13416 0.00075 0.00780 -0.00285 0.00495 3.13910 D108 -0.00504 0.00023 0.00374 -0.00255 0.00119 -0.00385 D109 3.13888 0.00012 0.00218 -0.00209 0.00009 3.13896 D110 -0.00230 0.00010 0.00214 -0.00234 -0.00020 -0.00249 D111 -0.00299 0.00003 0.00459 -0.00775 -0.00316 -0.00615 D112 3.13902 0.00001 0.00455 -0.00799 -0.00344 3.13558 D113 3.14044 0.00008 0.00097 -0.00027 0.00070 3.14114 D114 0.00131 -0.00007 -0.00133 0.00145 0.00012 0.00143 D115 -0.00157 0.00010 0.00101 -0.00003 0.00099 -0.00059 D116 -3.14070 -0.00005 -0.00129 0.00170 0.00040 -3.14030 D117 0.00206 -0.00014 -0.00173 0.00105 -0.00067 0.00139 D118 -3.13736 -0.00025 -0.00251 0.00070 -0.00180 -3.13916 D119 3.14116 0.00002 0.00060 -0.00068 -0.00008 3.14108 D120 0.00175 -0.00009 -0.00018 -0.00103 -0.00121 0.00053 D121 -3.13793 -0.00055 -0.00468 0.00057 -0.00412 3.14114 D122 0.00130 -0.00003 -0.00069 0.00027 -0.00042 0.00089 D123 0.00154 -0.00044 -0.00391 0.00090 -0.00301 -0.00147 D124 3.14077 0.00007 0.00008 0.00061 0.00069 3.14146 Item Value Threshold Converged? Maximum Force 0.002111 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.388822 0.000006 NO RMS Displacement 0.101556 0.000004 NO Predicted change in Energy=-2.423094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967949 7.964757 6.722838 2 9 0 -1.995260 10.793019 2.754186 3 9 0 2.433956 9.295579 0.006619 4 8 0 1.082518 8.470184 4.534060 5 7 0 1.100165 11.275251 5.067349 6 7 0 2.113822 11.033325 5.927162 7 7 0 2.670482 12.695123 4.497283 8 7 0 -0.488279 7.385427 6.509770 9 7 0 3.770700 4.140686 11.948174 10 6 0 3.028740 11.907230 5.544513 11 6 0 1.448778 12.262834 4.224670 12 6 0 -0.118775 10.493618 5.110975 13 6 0 -0.055199 9.229290 4.208040 14 6 0 -1.357828 8.381341 4.410457 15 6 0 -1.396021 7.171471 3.467417 16 6 0 -1.474892 7.912317 5.836434 17 6 0 -2.184848 7.245769 8.067264 18 6 0 -0.863627 7.010898 7.783130 19 6 0 2.985388 4.631649 11.243670 20 6 0 0.125105 6.404043 8.685264 21 6 0 -0.109670 6.318609 10.066927 22 6 0 0.822035 5.735010 10.909662 23 6 0 2.019061 5.229779 10.378662 24 6 0 2.270107 5.314926 9.001396 25 6 0 1.327940 5.897711 8.168398 26 6 0 0.082603 9.645858 2.747751 27 6 0 1.209136 9.274655 2.010888 28 6 0 1.333255 9.668272 0.687324 29 6 0 0.369641 10.428290 0.042434 30 6 0 -0.760078 10.802450 0.763112 31 6 0 -0.882419 10.409095 2.086488 32 1 0 3.984938 11.982896 6.045471 33 1 0 0.789213 12.638683 3.455431 34 1 0 0.879089 8.034225 5.386987 35 1 0 -2.214129 9.024063 4.191713 36 1 0 -2.736119 7.019774 8.968965 37 1 0 -1.020484 6.724392 10.494044 38 1 0 0.631448 5.676407 11.975716 39 1 0 3.194422 4.922786 8.590833 40 1 0 1.516768 5.955668 7.102427 41 1 0 1.981526 8.676268 2.477621 42 1 0 0.499148 10.717325 -0.994525 43 1 0 -1.547330 11.394796 0.310198 44 1 0 -0.953869 11.132548 4.822399 45 1 0 -0.256865 10.192909 6.149956 46 1 0 -0.524756 6.532754 3.630557 47 1 0 -2.298852 6.582355 3.645694 48 1 0 -1.402094 7.496698 2.424150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.969445 0.000000 3 F 8.721196 5.423043 0.000000 4 O 4.631683 4.246908 4.796392 0.000000 5 N 5.499959 3.894217 5.595452 2.855364 0.000000 6 N 5.989458 5.197122 6.178598 3.094190 1.351040 7 N 7.689041 5.331560 5.637278 4.513656 2.192467 8 N 2.555344 5.290282 7.380996 2.747277 4.442348 9 N 9.345429 12.729071 13.075188 8.996664 10.265453 10 C 7.272676 5.853885 6.151647 4.077018 2.084823 11 C 6.649946 4.022944 5.250441 3.822834 1.344232 12 C 4.136548 3.027423 5.831482 2.422854 1.448677 13 C 4.050600 2.884922 4.883874 1.406034 2.501846 14 C 2.848356 2.994285 5.882793 2.445090 3.853304 15 C 3.701084 3.739438 5.581907 2.994586 5.062779 16 C 1.737147 4.250821 7.153967 2.923652 4.304849 17 C 1.713963 6.391222 9.513625 4.965723 6.002292 18 C 2.542093 6.393380 8.750311 4.058750 5.423711 19 C 8.184727 11.612092 12.178984 7.960788 9.264904 20 C 3.981699 7.677027 9.434546 4.734774 6.145626 21 C 4.697072 8.777925 10.795470 6.055015 7.143372 22 C 6.071676 10.001619 11.582413 6.942430 8.056317 23 C 6.761318 10.256560 11.148189 6.748089 8.099514 24 C 6.296877 9.339726 9.837604 5.596705 7.236778 25 C 4.981665 8.020062 8.909737 4.459402 6.211789 26 C 5.285194 2.373507 3.628410 2.360707 3.011792 27 C 6.431667 3.622992 2.348982 2.651339 3.654615 28 C 7.604586 4.076270 1.346775 4.036788 4.671331 29 C 7.863605 3.616543 2.354934 4.951472 5.147891 30 C 6.960281 2.343104 3.611758 4.801528 4.712801 31 C 5.640918 1.353378 4.069904 3.689304 3.683259 32 H 8.058964 6.929007 6.789326 4.800786 3.127204 33 H 6.829186 3.413430 5.076990 4.315767 2.133991 34 H 4.072963 4.775402 5.740817 0.979249 3.264244 35 H 2.845517 2.289889 6.260465 3.360338 4.101113 36 H 2.447821 7.308196 10.593990 6.029434 6.931722 37 H 4.421892 8.798257 11.337118 6.556815 7.393003 38 H 6.766457 10.868115 12.633555 7.961589 8.904621 39 H 7.121643 9.770306 9.663765 5.788055 7.560070 40 H 4.928814 7.391989 7.895995 3.620480 5.710784 41 H 6.559376 4.513530 2.587293 2.253803 3.773355 42 H 8.896913 4.503402 2.601372 5.996266 6.117092 43 H 7.409809 2.556532 4.511043 5.771522 5.445549 44 H 4.207504 2.340359 6.167945 3.364252 2.073504 45 H 3.555676 3.861788 6.766558 2.715299 2.045735 46 H 4.193093 4.591325 5.433241 2.674563 5.214980 47 H 3.439119 4.314701 6.557738 3.973255 5.966380 48 H 4.598880 3.365487 4.878085 3.401867 5.246452 6 7 8 9 10 6 N 0.000000 7 N 2.261857 0.000000 8 N 4.518575 6.497750 0.000000 9 N 9.300877 11.397573 7.631742 0.000000 10 C 1.321819 1.358608 5.809290 10.093394 0.000000 11 C 2.202829 1.324293 5.723895 11.446097 2.089191 12 C 2.437609 3.605995 3.428413 10.111135 3.477514 13 C 3.303722 4.418710 2.980830 10.022029 4.297465 14 C 4.624475 5.902842 2.480942 10.054956 5.741076 15 C 5.769165 6.935979 3.182088 10.382866 6.805899 16 C 4.756867 6.469365 1.305526 8.893526 6.027209 17 C 6.115896 8.124928 2.307301 7.757033 7.434715 18 C 5.337578 7.456349 1.379349 6.860226 6.643493 19 C 8.366979 10.518200 6.485327 1.163652 9.242097 20 C 5.743899 7.974699 2.464169 5.390708 6.969970 21 C 6.656584 8.911235 3.732936 4.831120 7.844395 22 C 7.386891 9.642538 4.878509 3.509274 8.470577 23 C 7.314777 9.526087 5.089390 2.591859 8.305227 24 C 6.494260 8.655324 4.254864 3.509148 7.482248 25 C 5.658205 7.841194 2.874543 4.831244 6.774350 26 C 4.019897 4.365318 4.425861 11.338288 4.649237 27 C 4.387321 4.474069 5.166269 11.474707 4.767380 28 C 5.470700 5.046364 6.513850 12.778971 5.610694 29 C 6.167517 5.502552 7.198713 13.886966 6.287364 30 C 5.914391 5.412484 6.691337 13.784508 6.199796 31 C 4.910998 4.864254 5.372461 12.577652 5.431345 32 H 2.101608 2.152197 6.431327 9.817742 1.082127 33 H 3.231287 2.151236 6.209482 12.378687 3.148773 34 H 3.288002 5.071945 1.884483 8.159059 4.432379 35 H 5.077409 6.117964 3.322210 10.946609 6.134362 36 H 6.991644 9.024238 3.351735 7.713853 8.297452 37 H 7.017635 9.232227 4.073653 5.634312 8.231397 38 H 8.214561 10.456912 5.835333 3.494867 9.269873 39 H 6.752890 8.800050 4.894661 3.495071 7.621678 40 H 5.245981 7.316973 2.532916 5.644080 6.335160 41 H 4.180019 4.550263 4.901473 10.651950 4.576200 42 H 7.114547 6.227867 8.269885 14.881824 7.111521 43 H 6.714535 6.083787 7.458641 14.708706 6.971446 44 H 3.262066 3.960209 4.135809 11.044653 4.121014 45 H 2.525093 4.190676 2.839890 9.298926 3.755084 46 H 5.700144 6.995396 3.003040 9.662075 6.721277 47 H 6.669927 7.923725 3.482245 10.570354 7.768079 48 H 6.094300 6.921516 4.188046 11.345821 6.987257 11 12 13 14 15 11 C 0.000000 12 C 2.524457 0.000000 13 C 3.385944 1.554947 0.000000 14 C 4.793489 2.547095 1.567429 0.000000 15 C 5.881181 3.920371 2.565335 1.534461 0.000000 16 C 5.483851 3.004739 2.530140 1.505688 2.483408 17 C 7.289698 4.853537 4.833567 3.917361 4.667586 18 C 6.752235 4.452478 4.284400 3.673863 4.351391 19 C 10.481532 9.033740 8.937761 8.922809 9.279955 20 C 7.481607 5.436878 5.297175 4.937892 5.488962 21 C 8.479064 6.480142 6.542292 6.148854 6.777581 22 C 9.364529 7.560043 7.608631 7.348097 7.897481 23 C 9.362729 7.747700 7.640367 7.546866 7.949733 24 C 8.471429 6.903693 6.611017 6.606174 6.892908 25 C 7.488817 5.706416 5.356952 5.244415 5.580471 26 C 3.300953 2.518746 1.524783 2.537408 2.971000 27 C 3.726590 3.586051 2.535366 3.625638 3.651261 28 C 4.388384 4.728454 3.809980 4.770727 4.627297 29 C 4.692674 5.092438 4.355498 5.123844 5.045289 30 C 4.358228 4.405741 3.852170 4.418393 4.571837 31 C 3.666422 3.120548 2.564608 3.120678 3.557100 32 H 3.134612 4.464493 5.223142 6.647527 7.664914 33 H 1.080748 2.857721 3.592132 4.862799 5.887767 34 H 4.422291 2.668432 1.921195 2.465340 3.099229 35 H 4.889541 2.719401 2.168724 1.092791 2.150815 36 H 8.216531 5.813964 5.893700 4.953135 5.664443 37 H 8.722193 6.633067 6.835213 6.314215 7.050844 38 H 10.204301 8.419800 8.569204 8.276897 8.873388 39 H 8.717049 7.356688 6.950891 7.082381 7.237275 40 H 6.932997 5.218608 4.643830 4.625353 4.814127 41 H 4.024856 3.827347 2.729182 3.869642 3.827785 42 H 5.525431 6.140766 5.439506 6.174060 6.006136 43 H 5.005322 5.089239 4.702025 5.092047 5.275168 44 H 2.721679 1.090362 2.192587 2.811053 4.209704 45 H 3.301595 1.090402 2.177216 2.742217 4.197950 46 H 6.089469 4.247930 2.797370 2.172448 1.092556 47 H 6.829918 4.711450 3.515178 2.169502 1.092677 48 H 5.838270 4.224627 2.828120 2.174849 1.092802 16 17 18 19 20 16 C 0.000000 17 C 2.434117 0.000000 18 C 2.230656 1.371686 0.000000 19 C 7.739192 6.607157 5.696585 0.000000 20 C 3.598710 2.535017 1.469595 4.227061 0.000000 21 C 4.722373 3.027316 2.502687 3.716174 1.404069 22 C 5.979480 4.404880 3.774195 2.451340 2.425131 23 C 6.327365 5.203809 4.268379 1.428212 2.798850 24 C 5.548733 4.944430 3.765738 2.450773 2.426345 25 C 4.165641 3.763930 2.488088 3.715823 1.403687 26 C 3.869227 6.260909 5.761372 10.283438 6.765001 27 C 4.867727 7.232924 6.537562 10.486031 7.345940 28 C 6.122287 8.526961 7.889130 11.812432 8.722492 29 C 6.580490 9.002874 8.550900 12.880639 9.536922 30 C 5.882382 8.248065 7.979175 12.725934 9.104396 31 C 4.543899 6.890038 6.633236 11.497513 7.784561 32 H 6.813446 8.037057 7.158827 9.058764 7.279452 33 H 5.756203 7.693994 7.289226 11.383868 8.164737 34 H 2.399602 4.146476 3.134607 7.093290 3.755612 35 H 2.118386 4.264163 4.333009 9.800938 5.703379 36 H 3.492862 1.080759 2.216419 6.604019 2.940444 37 H 4.828145 2.741686 2.730521 4.581323 2.164874 38 H 6.864892 5.066599 4.646923 2.677395 3.407772 39 H 6.190840 5.882765 4.634690 2.676939 3.409362 40 H 3.792261 4.036983 2.691309 4.589092 2.154795 41 H 4.879762 7.116819 6.246341 9.706199 6.866160 42 H 7.643749 10.068343 9.625070 13.892094 10.603897 43 H 6.532395 8.820029 8.690841 13.631820 9.891733 44 H 3.416083 5.210711 5.075635 9.950486 6.200377 45 H 2.604416 4.009840 3.627756 8.208882 4.574844 46 H 2.769810 4.790477 4.193724 8.596209 5.097936 47 H 2.692035 4.472515 4.400215 9.458207 5.595054 48 H 3.438273 5.702666 5.407829 10.258774 6.536649 21 22 23 24 25 21 C 0.000000 22 C 1.385231 0.000000 23 C 2.411271 1.403600 0.000000 24 C 2.793936 2.432050 1.402546 0.000000 25 C 2.418324 2.792300 2.410196 1.386074 0.000000 26 C 8.042256 9.080654 9.026761 7.915189 6.706928 27 C 8.682005 9.584733 9.329342 8.103845 7.023731 28 C 10.063757 10.964857 10.681412 9.431495 8.377567 29 C 10.844799 11.846020 11.686860 10.489102 9.352849 30 C 10.348373 11.451397 11.455874 10.352017 9.124393 31 C 9.000923 10.129197 10.198237 9.149039 7.888467 32 H 8.063626 8.526452 8.261101 7.492660 6.971079 33 H 9.190386 10.160085 10.214475 9.305277 8.242754 34 H 5.081616 5.982440 5.837917 4.732174 3.535875 35 H 6.801939 8.072608 8.402073 7.549777 6.175303 36 H 2.931789 4.251750 5.272861 5.288654 4.291446 37 H 1.084744 2.132250 3.389102 3.878477 3.406923 38 H 2.145963 1.084541 2.162297 3.415033 3.876821 39 H 3.878685 3.415391 2.161492 1.084755 2.147716 40 H 3.400777 3.876388 3.393070 2.141063 1.084117 41 H 8.217617 9.005262 8.620101 7.344490 6.366514 42 H 11.919525 12.908810 12.718988 11.499593 10.386276 43 H 11.091812 12.247273 12.332904 11.272735 10.011815 44 H 7.168804 8.327186 8.634411 7.855111 6.618602 45 H 5.511309 6.609969 6.906116 6.189589 5.003443 46 H 6.453295 7.445510 7.328415 6.175782 4.942446 47 H 6.789279 7.951299 8.112132 7.152993 5.837569 48 H 7.840299 8.947302 8.950837 7.842535 6.557914 26 27 28 29 30 26 C 0.000000 27 C 1.396365 0.000000 28 C 2.410392 1.386420 0.000000 29 C 2.830782 2.431139 1.386384 0.000000 30 C 2.446754 2.787276 2.382046 1.391272 0.000000 31 C 1.396806 2.380604 2.723176 2.397119 1.386008 32 H 5.618267 5.596205 6.410823 7.177996 7.198052 33 H 3.155489 3.685068 4.096552 4.087839 3.608411 34 H 3.193323 3.611875 4.996319 5.878378 5.632952 35 H 2.783278 4.066637 5.027890 5.085689 4.127011 36 H 7.317446 8.310498 9.599996 10.047223 9.249292 37 H 8.352055 9.134494 10.506106 11.175306 10.554118 38 H 10.060473 10.610321 11.993970 12.847263 12.407060 39 H 8.132185 8.134850 9.404734 10.552965 10.558490 40 H 5.885366 6.085563 7.414219 8.435861 8.298327 41 H 2.149182 1.082817 2.146972 3.405567 3.869959 42 H 3.914866 3.408502 2.150549 1.084249 2.163835 43 H 3.414254 3.871104 3.379479 2.163471 1.084330 44 H 2.754757 4.004366 4.947108 5.009563 4.077294 45 H 3.462586 4.486004 5.713499 6.144082 5.444525 46 H 3.292362 3.625980 4.684687 5.371198 5.148584 47 H 3.982798 4.714557 5.609548 5.907246 5.337256 48 H 2.632096 3.185976 3.900568 4.172032 3.754893 31 32 33 34 35 31 C 0.000000 32 H 6.468506 0.000000 33 H 3.104741 4.165456 0.000000 34 H 4.431276 5.066744 4.993997 0.000000 35 H 2.850217 7.114742 4.756852 3.460702 0.000000 36 H 7.892540 8.851667 8.625495 5.189356 5.206899 37 H 9.180583 8.514454 9.369947 5.604113 6.814152 38 H 11.067383 9.283615 11.004246 7.002285 8.938391 39 H 9.435397 7.546451 9.575617 5.030551 8.088582 40 H 7.123816 6.598219 7.648045 2.769435 5.639761 41 H 3.370142 5.260894 4.251877 3.176790 4.545613 42 H 3.390630 7.957006 4.855704 6.933042 6.093116 43 H 2.137503 7.990320 4.110861 6.553985 4.596863 44 H 2.830847 5.158567 2.678688 3.643913 2.536086 45 H 4.117017 4.605200 3.786364 2.555862 3.005296 46 H 4.187850 7.474838 6.248164 2.703746 3.061944 47 H 4.368220 8.626169 6.800842 3.903759 2.503449 48 H 2.977605 7.890504 5.683782 3.777716 2.473161 36 37 38 39 40 36 H 0.000000 37 H 2.314416 0.000000 38 H 4.710170 2.454079 0.000000 39 H 6.301719 4.963207 4.312101 0.000000 40 H 4.764802 4.304840 4.960919 2.469153 0.000000 41 H 8.193760 8.779803 10.051651 7.275376 5.385768 42 H 11.109004 12.257243 13.916016 11.520428 9.448257 43 H 9.773857 11.216103 13.173130 11.529962 9.225355 44 H 6.106173 7.183582 9.135243 8.364840 6.172735 45 H 4.915516 5.611134 7.424781 6.755994 4.691182 46 H 5.798786 6.884035 8.468283 6.405359 4.068751 47 H 5.359081 6.968091 8.876749 7.575264 5.186588 48 H 6.696394 8.115743 9.933840 8.110546 5.725453 41 42 43 44 45 41 H 0.000000 42 H 4.291754 0.000000 43 H 4.953881 2.519789 0.000000 44 H 4.488635 6.010014 4.558610 0.000000 45 H 4.560334 7.203483 6.100214 1.769504 0.000000 46 H 3.493618 6.320632 5.975775 4.771031 4.451503 47 H 4.906170 6.816041 5.903381 4.888545 4.845321 48 H 3.583732 5.067001 4.436784 4.378574 4.739487 46 47 48 46 H 0.000000 47 H 1.774854 0.000000 48 H 1.776043 1.769850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2274168 0.0719265 0.0653883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9619335992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= -0.030555 -0.002933 0.000818 Rot= 0.999999 -0.000143 -0.000466 0.000881 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1447 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3663 734. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20774753 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000451238 0.000883794 -0.000222597 2 9 -0.000733431 0.000510521 0.000592938 3 9 -0.001566677 0.000513986 0.000750313 4 8 -0.002489281 0.000540688 0.000257045 5 7 -0.000623488 -0.001613893 0.001308626 6 7 -0.000247781 -0.000787738 0.000322813 7 7 -0.001480780 -0.000516594 -0.000475025 8 7 -0.000503673 0.000915895 0.000723937 9 7 -0.000745401 0.000635606 -0.000715409 10 6 -0.001360576 0.000287593 -0.000808097 11 6 0.002293204 0.001737024 0.000318238 12 6 0.001620863 0.000009496 -0.000363794 13 6 0.001041888 -0.000262544 0.000313406 14 6 0.000734756 0.000012371 0.000269171 15 6 -0.000154992 -0.000329461 0.000275926 16 6 0.000478364 -0.000693127 -0.000633114 17 6 -0.000026665 -0.000223010 -0.000080997 18 6 0.000441535 -0.000036916 -0.000235233 19 6 0.001176866 -0.001132324 0.001268221 20 6 0.000428241 -0.000039889 0.000120811 21 6 0.000576386 -0.000368231 -0.000856061 22 6 0.000316155 0.000020647 -0.001136977 23 6 0.000100715 0.000118574 0.000062954 24 6 -0.001170249 0.000401561 0.000729981 25 6 -0.000679258 0.000196330 0.000236177 26 6 0.000050853 -0.000088950 -0.000731997 27 6 -0.000214364 0.000011544 0.000298691 28 6 0.001596441 -0.000395560 -0.000991906 29 6 0.000026065 -0.000099879 0.000001292 30 6 0.000095289 -0.000104602 0.000198577 31 6 0.000748509 0.000075210 -0.000384534 32 1 -0.000177133 -0.000022048 -0.000125223 33 1 0.000160803 0.000039256 -0.000384241 34 1 0.001251260 -0.000547844 -0.000756868 35 1 -0.000245432 0.000389848 -0.000151640 36 1 0.000145598 -0.000081744 -0.000104203 37 1 -0.000175613 0.000235976 -0.000122487 38 1 0.000397087 -0.000166121 0.000083032 39 1 0.000070022 -0.000022323 0.000349119 40 1 -0.000292393 0.000290051 -0.000135502 41 1 -0.000039070 0.000213545 0.000207201 42 1 0.000195448 -0.000088810 0.000093787 43 1 -0.000157251 0.000018224 0.000126504 44 1 -0.000431651 0.000286887 -0.000579085 45 1 -0.000056741 -0.000376041 0.000787608 46 1 0.000148417 0.000197159 0.000019612 47 1 -0.000133622 -0.000350968 0.000065521 48 1 0.000061996 -0.000193169 0.000213489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489281 RMS 0.000649605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002536216 RMS 0.000473302 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-05 DEPred=-2.42D-04 R= 6.06D-02 Trust test= 6.06D-02 RLast= 2.41D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00445 0.00608 0.00805 Eigenvalues --- 0.01081 0.01167 0.01262 0.01489 0.01573 Eigenvalues --- 0.01693 0.01704 0.01755 0.01792 0.01833 Eigenvalues --- 0.02001 0.02069 0.02077 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02175 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02343 0.02466 Eigenvalues --- 0.02498 0.02526 0.02549 0.04178 0.04492 Eigenvalues --- 0.04896 0.05371 0.05449 0.05550 0.05629 Eigenvalues --- 0.05902 0.06592 0.07230 0.09603 0.12598 Eigenvalues --- 0.15474 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16392 0.16511 Eigenvalues --- 0.17639 0.18755 0.20175 0.21898 0.22070 Eigenvalues --- 0.22306 0.22708 0.23221 0.23520 0.23697 Eigenvalues --- 0.23729 0.24312 0.24618 0.24935 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25166 Eigenvalues --- 0.26087 0.27220 0.27978 0.29018 0.29125 Eigenvalues --- 0.30297 0.31041 0.33345 0.34117 0.34420 Eigenvalues --- 0.34486 0.34566 0.34657 0.34663 0.35225 Eigenvalues --- 0.35362 0.35415 0.35422 0.35451 0.35493 Eigenvalues --- 0.35500 0.35672 0.35809 0.35866 0.35946 Eigenvalues --- 0.36027 0.39161 0.41106 0.41620 0.42361 Eigenvalues --- 0.42852 0.42958 0.44410 0.45370 0.46212 Eigenvalues --- 0.46624 0.46672 0.46859 0.46887 0.47496 Eigenvalues --- 0.47735 0.48022 0.48262 0.49189 0.51718 Eigenvalues --- 0.52010 0.53642 0.54163 0.56386 0.59418 Eigenvalues --- 0.62794 0.63891 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.91736244D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31602 0.23211 0.16865 0.28322 Iteration 1 RMS(Cart)= 0.05948087 RMS(Int)= 0.00029869 Iteration 2 RMS(Cart)= 0.00096744 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28273 0.00012 0.00366 0.00000 0.00366 3.28639 R2 3.23892 0.00041 0.00166 0.00000 0.00166 3.24059 R3 2.55751 0.00104 0.00272 0.00000 0.00272 2.56023 R4 2.54504 -0.00180 -0.00562 0.00000 -0.00562 2.53942 R5 2.65702 -0.00111 -0.00530 0.00000 -0.00530 2.65171 R6 1.85051 -0.00068 -0.00467 0.00000 -0.00467 1.84584 R7 2.55310 -0.00092 -0.00045 0.00000 -0.00045 2.55264 R8 2.54023 0.00139 0.00363 0.00000 0.00363 2.54386 R9 2.73760 -0.00169 -0.00552 0.00000 -0.00552 2.73208 R10 2.49788 -0.00008 -0.00043 0.00000 -0.00043 2.49744 R11 2.56740 -0.00033 -0.00054 0.00000 -0.00054 2.56686 R12 2.50255 -0.00243 -0.00452 0.00000 -0.00452 2.49803 R13 2.46709 -0.00061 -0.00209 0.00000 -0.00210 2.46499 R14 2.60659 -0.00076 -0.00098 0.00000 -0.00097 2.60562 R15 2.19898 -0.00120 -0.00093 0.00000 -0.00093 2.19806 R16 2.04492 -0.00022 -0.00041 0.00000 -0.00041 2.04451 R17 2.04232 0.00019 0.00049 0.00000 0.00049 2.04281 R18 2.93842 -0.00076 -0.00021 0.00000 -0.00021 2.93822 R19 2.06049 0.00065 0.00124 0.00000 0.00124 2.06173 R20 2.06056 0.00086 0.00126 0.00000 0.00126 2.06182 R21 2.96201 -0.00077 -0.00113 0.00000 -0.00113 2.96088 R22 2.88142 0.00000 0.00059 0.00000 0.00059 2.88201 R23 2.89971 0.00019 -0.00024 0.00000 -0.00024 2.89947 R24 2.84534 -0.00093 -0.00183 0.00000 -0.00183 2.84351 R25 2.06508 0.00045 0.00113 0.00000 0.00113 2.06621 R26 2.06463 0.00001 -0.00033 0.00000 -0.00033 2.06430 R27 2.06486 0.00031 0.00046 0.00000 0.00046 2.06532 R28 2.06510 -0.00026 0.00000 0.00000 0.00000 2.06510 R29 2.59211 0.00011 0.00011 0.00000 0.00011 2.59222 R30 2.04234 -0.00014 -0.00027 0.00000 -0.00027 2.04207 R31 2.77713 -0.00014 -0.00010 0.00000 -0.00010 2.77703 R32 2.69893 0.00083 0.00142 0.00000 0.00142 2.70035 R33 2.65331 -0.00094 -0.00149 0.00000 -0.00149 2.65182 R34 2.65258 -0.00124 -0.00160 0.00000 -0.00160 2.65098 R35 2.61771 0.00021 -0.00022 0.00000 -0.00022 2.61749 R36 2.04987 0.00019 0.00063 0.00000 0.00063 2.05050 R37 2.65242 -0.00093 -0.00105 0.00000 -0.00105 2.65137 R38 2.04948 0.00002 0.00028 0.00000 0.00028 2.04977 R39 2.65043 -0.00070 -0.00109 0.00000 -0.00109 2.64933 R40 2.61930 0.00033 -0.00008 0.00000 -0.00008 2.61922 R41 2.04989 -0.00006 0.00017 0.00000 0.00017 2.05006 R42 2.04868 0.00010 0.00013 0.00000 0.00013 2.04882 R43 2.63875 -0.00045 -0.00049 0.00000 -0.00049 2.63825 R44 2.63958 -0.00009 -0.00037 0.00000 -0.00038 2.63921 R45 2.61995 0.00007 0.00068 0.00000 0.00068 2.62064 R46 2.04623 -0.00006 -0.00008 0.00000 -0.00008 2.04615 R47 2.61989 -0.00016 0.00053 0.00000 0.00053 2.62042 R48 2.62912 0.00022 -0.00015 0.00000 -0.00015 2.62897 R49 2.04893 -0.00009 -0.00002 0.00000 -0.00002 2.04891 R50 2.61918 -0.00027 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0.00198 2.09934 A56 2.09703 -0.00065 -0.00360 0.00000 -0.00360 2.09343 A57 2.09283 0.00035 0.00102 0.00000 0.00102 2.09384 A58 2.09331 0.00059 0.00231 0.00000 0.00231 2.09562 A59 2.09704 -0.00093 -0.00333 0.00000 -0.00333 2.09372 A60 2.08748 0.00065 0.00259 0.00000 0.00259 2.09007 A61 2.09698 -0.00068 -0.00350 0.00000 -0.00350 2.09348 A62 2.09872 0.00003 0.00091 0.00000 0.00091 2.09962 A63 2.10930 -0.00006 -0.00048 0.00000 -0.00048 2.10881 A64 2.08521 -0.00039 -0.00254 0.00000 -0.00254 2.08268 A65 2.08863 0.00044 0.00303 0.00000 0.00303 2.09166 A66 2.10095 -0.00019 -0.00070 0.00000 -0.00069 2.10026 A67 2.14150 -0.00015 -0.00025 0.00000 -0.00025 2.14126 A68 2.04071 0.00034 0.00090 0.00000 0.00090 2.04161 A69 2.09500 -0.00007 0.00038 0.00000 0.00038 2.09539 A70 2.08854 -0.00017 -0.00211 0.00000 -0.00211 2.08644 A71 2.09963 0.00023 0.00172 0.00000 0.00173 2.10136 A72 2.06817 0.00028 0.00230 0.00000 0.00230 2.07047 A73 2.07677 -0.00015 -0.00031 0.00000 -0.00031 2.07646 A74 2.13825 -0.00014 -0.00199 0.00000 -0.00199 2.13626 A75 2.06107 0.00009 0.00162 0.00000 0.00162 2.06268 A76 2.10364 -0.00026 -0.00329 0.00000 -0.00329 2.10035 A77 2.11847 0.00018 0.00168 0.00000 0.00168 2.12015 A78 2.08282 -0.00001 -0.00041 0.00000 -0.00041 2.08241 A79 2.11775 0.00020 0.00187 0.00000 0.00187 2.11962 A80 2.08262 -0.00019 -0.00146 0.00000 -0.00146 2.08115 A81 2.08235 0.00010 0.00092 0.00000 0.00092 2.08327 A82 2.05232 0.00011 -0.00042 0.00000 -0.00042 2.05191 A83 2.14851 -0.00021 -0.00050 0.00000 -0.00050 2.14801 A84 3.14129 0.00001 -0.00149 0.00000 -0.00149 3.13980 A85 3.14602 -0.00026 -0.00170 0.00000 -0.00170 3.14431 D1 0.00838 -0.00037 -0.00521 0.00000 -0.00521 0.00316 D2 3.10915 0.00006 0.00761 0.00000 0.00762 3.11678 D3 0.00192 0.00030 0.00307 0.00000 0.00307 0.00499 D4 -3.11640 0.00015 0.00451 0.00000 0.00451 -3.11189 D5 1.29696 -0.00018 -0.04810 0.00000 -0.04810 1.24885 D6 -0.80838 0.00081 -0.04822 0.00000 -0.04822 -0.85660 D7 -2.90694 -0.00006 -0.04772 0.00000 -0.04772 -2.95466 D8 0.00123 0.00006 0.00137 0.00000 0.00138 0.00261 D9 3.11077 0.00009 -0.00296 0.00000 -0.00297 3.10780 D10 -0.00301 -0.00001 -0.00106 0.00000 -0.00106 -0.00408 D11 -3.12589 -0.00017 -0.00719 0.00000 -0.00718 -3.13308 D12 -3.10911 -0.00003 0.00406 0.00000 0.00406 -3.10505 D13 0.05120 -0.00019 -0.00206 0.00000 -0.00206 0.04913 D14 -1.56303 -0.00003 -0.01558 0.00000 -0.01558 -1.57862 D15 2.57039 0.00008 -0.01385 0.00000 -0.01385 2.55653 D16 0.53402 -0.00006 -0.01649 0.00000 -0.01649 0.51753 D17 1.53954 0.00000 -0.02110 0.00000 -0.02110 1.51844 D18 -0.61023 0.00012 -0.01937 0.00000 -0.01937 -0.62960 D19 -2.64660 -0.00003 -0.02200 0.00000 -0.02200 -2.66860 D20 0.00091 -0.00010 -0.00131 0.00000 -0.00131 -0.00039 D21 3.13315 0.00002 -0.00031 0.00000 -0.00031 3.13284 D22 -0.00264 0.00009 0.00070 0.00000 0.00070 -0.00194 D23 -3.13470 -0.00003 -0.00032 0.00000 -0.00032 -3.13502 D24 0.00329 -0.00005 0.00024 0.00000 0.00024 0.00353 D25 3.12532 0.00012 0.00664 0.00000 0.00664 3.13195 D26 -0.01629 0.00033 0.00584 0.00000 0.00584 -0.01045 D27 -3.11659 -0.00010 -0.00704 0.00000 -0.00703 -3.12362 D28 0.01803 -0.00010 -0.00344 0.00000 -0.00344 0.01459 D29 -3.13688 -0.00014 -0.00466 0.00000 -0.00466 -3.14154 D30 0.93842 -0.00011 -0.02157 0.00000 -0.02157 0.91685 D31 3.05630 -0.00043 -0.02380 0.00000 -0.02380 3.03251 D32 -1.11392 0.00009 -0.02222 0.00000 -0.02222 -1.13615 D33 3.06807 -0.00000 -0.01831 0.00000 -0.01831 3.04975 D34 -1.09723 -0.00032 -0.02054 0.00000 -0.02054 -1.11777 D35 1.01573 0.00020 -0.01897 0.00000 -0.01896 0.99676 D36 -1.12801 -0.00008 -0.01856 0.00000 -0.01856 -1.14657 D37 0.98988 -0.00040 -0.02078 0.00000 -0.02078 0.96910 D38 3.10284 0.00012 -0.01921 0.00000 -0.01921 3.08363 D39 -1.10396 0.00083 0.04569 0.00000 0.04569 -1.05827 D40 1.03168 0.00088 0.04199 0.00000 0.04198 1.07366 D41 3.09556 0.00031 0.04122 0.00000 0.04122 3.13677 D42 3.06976 0.00067 0.04332 0.00000 0.04332 3.11308 D43 -1.07779 0.00072 0.03961 0.00000 0.03961 -1.03817 D44 0.98609 0.00014 0.03884 0.00000 0.03884 1.02494 D45 0.96256 0.00077 0.04347 0.00000 0.04347 1.00603 D46 3.09820 0.00081 0.03976 0.00000 0.03976 3.13796 D47 -1.12110 0.00024 0.03899 0.00000 0.03899 -1.08211 D48 -0.01463 -0.00009 -0.00634 0.00000 -0.00634 -0.02097 D49 3.13373 0.00013 -0.00108 0.00000 -0.00107 3.13266 D50 2.06448 0.00052 -0.00283 0.00000 -0.00283 2.06165 D51 -1.07034 0.00073 0.00243 0.00000 0.00243 -1.06791 D52 -2.11582 -0.00028 -0.00231 0.00000 -0.00231 -2.11813 D53 1.03254 -0.00007 0.00295 0.00000 0.00295 1.03549 D54 1.02042 -0.00046 -0.01116 0.00000 -0.01116 1.00926 D55 3.11526 -0.00051 -0.01024 0.00000 -0.01024 3.10502 D56 -1.08126 -0.00031 -0.00682 0.00000 -0.00682 -1.08808 D57 -1.12797 0.00012 -0.00453 0.00000 -0.00453 -1.13251 D58 0.96686 0.00008 -0.00361 0.00000 -0.00361 0.96325 D59 3.05353 0.00028 -0.00019 0.00000 -0.00019 3.05334 D60 3.09532 0.00006 -0.00779 0.00000 -0.00779 3.08753 D61 -1.09303 0.00001 -0.00687 0.00000 -0.00687 -1.09990 D62 0.99364 0.00021 -0.00344 0.00000 -0.00344 0.99020 D63 2.38481 -0.00038 -0.00948 0.00000 -0.00948 2.37533 D64 -0.80180 0.00011 0.00463 0.00000 0.00463 -0.79717 D65 -1.74211 -0.00003 -0.01451 0.00000 -0.01451 -1.75662 D66 1.35446 0.00045 -0.00040 0.00000 -0.00040 1.35406 D67 0.32392 0.00012 -0.00940 0.00000 -0.00940 0.31451 D68 -2.86269 0.00061 0.00470 0.00000 0.00470 -2.85799 D69 -0.01139 -0.00018 -0.00054 0.00000 -0.00054 -0.01192 D70 -3.13863 -0.00014 0.00079 0.00000 0.00079 -3.13784 D71 3.10445 -0.00001 -0.00204 0.00000 -0.00204 3.10241 D72 -0.02279 0.00003 -0.00071 0.00000 -0.00072 -0.02351 D73 2.86015 0.00007 -0.00158 0.00000 -0.00158 2.85857 D74 -0.28163 0.00006 -0.00297 0.00000 -0.00297 -0.28459 D75 -0.29653 0.00003 -0.00296 0.00000 -0.00296 -0.29949 D76 2.84487 0.00001 -0.00435 0.00000 -0.00435 2.84052 D77 3.13198 -0.00003 -0.00302 0.00000 -0.00302 3.12896 D78 -0.02644 -0.00007 -0.00538 0.00000 -0.00538 -0.03181 D79 -0.00942 -0.00002 -0.00165 0.00000 -0.00165 -0.01107 D80 3.11534 -0.00006 -0.00400 0.00000 -0.00400 3.11134 D81 -3.13533 0.00004 0.00308 0.00000 0.00308 -3.13225 D82 -0.00383 0.00008 0.00449 0.00000 0.00449 0.00067 D83 0.00607 0.00002 0.00173 0.00000 0.00173 0.00780 D84 3.13758 0.00007 0.00314 0.00000 0.00314 3.14072 D85 0.00670 -0.00001 -0.00001 0.00000 -0.00001 0.00669 D86 3.13908 -0.00002 -0.00052 0.00000 -0.00052 3.13856 D87 -3.11831 0.00004 0.00234 0.00000 0.00234 -3.11597 D88 0.01408 0.00003 0.00183 0.00000 0.00183 0.01591 D89 3.13743 0.00003 0.00192 0.00000 0.00192 3.13936 D90 -0.00054 0.00003 0.00163 0.00000 0.00163 0.00108 D91 0.00505 0.00004 0.00240 0.00000 0.00240 0.00745 D92 -3.13293 0.00004 0.00210 0.00000 0.00211 -3.13082 D93 -3.14073 -0.00002 -0.00185 0.00000 -0.00184 3.14061 D94 0.00560 -0.00005 -0.00275 0.00000 -0.00275 0.00286 D95 -0.00275 -0.00003 -0.00155 0.00000 -0.00155 -0.00430 D96 -3.13961 -0.00005 -0.00245 0.00000 -0.00245 3.14113 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13156 -0.00004 -0.00153 0.00000 -0.00153 -3.13308 D99 3.13678 0.00002 0.00076 0.00000 0.00075 3.13753 D100 0.00529 -0.00002 -0.00063 0.00000 -0.00063 0.00466 D101 -3.13066 0.00005 0.00238 0.00000 0.00239 -3.12827 D102 0.01444 0.00001 -0.00207 0.00000 -0.00207 0.01236 D103 0.00455 -0.00015 -0.00259 0.00000 -0.00259 0.00196 D104 -3.13354 -0.00019 -0.00705 0.00000 -0.00705 -3.14059 D105 -0.00904 0.00005 -0.00294 0.00000 -0.00293 -0.01197 D106 3.13119 -0.00006 -0.00318 0.00000 -0.00318 3.12801 D107 3.13910 0.00026 0.00217 0.00000 0.00217 3.14128 D108 -0.00385 0.00015 0.00193 0.00000 0.00192 -0.00193 D109 3.13896 0.00007 0.00160 0.00000 0.00160 3.14056 D110 -0.00249 0.00005 0.00169 0.00000 0.00169 -0.00081 D111 -0.00615 0.00011 0.00609 0.00000 0.00609 -0.00006 D112 3.13558 0.00010 0.00618 0.00000 0.00618 -3.14143 D113 3.14114 0.00004 0.00016 0.00000 0.00016 3.14130 D114 0.00143 -0.00004 -0.00118 0.00000 -0.00118 0.00025 D115 -0.00059 0.00006 0.00007 0.00000 0.00007 -0.00052 D116 -3.14030 -0.00002 -0.00127 0.00000 -0.00127 -3.14157 D117 0.00139 -0.00006 -0.00079 0.00000 -0.00079 0.00060 D118 -3.13916 -0.00009 -0.00054 0.00000 -0.00054 -3.13971 D119 3.14108 0.00002 0.00056 0.00000 0.00056 -3.14155 D120 0.00053 -0.00001 0.00081 0.00000 0.00081 0.00134 D121 3.14114 -0.00015 -0.00048 0.00000 -0.00048 3.14066 D122 0.00089 -0.00004 -0.00023 0.00000 -0.00023 0.00065 D123 -0.00147 -0.00012 -0.00071 0.00000 -0.00072 -0.00219 D124 3.14146 -0.00002 -0.00047 0.00000 -0.00047 3.14098 Item Value Threshold Converged? Maximum Force 0.002536 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.248776 0.000006 NO RMS Displacement 0.059656 0.000004 NO Predicted change in Energy=-1.924106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969678 7.952532 6.687372 2 9 0 -2.015236 10.798993 2.790088 3 9 0 2.382616 9.382663 -0.049054 4 8 0 1.083087 8.429660 4.466508 5 7 0 1.118087 11.204629 5.094556 6 7 0 2.113451 10.935073 5.967054 7 7 0 2.721498 12.602579 4.565162 8 7 0 -0.485443 7.380584 6.493073 9 7 0 3.764441 4.220410 11.989486 10 6 0 3.048713 11.797484 5.609096 11 6 0 1.499271 12.196210 4.267759 12 6 0 -0.108274 10.439166 5.112344 13 6 0 -0.055160 9.197776 4.177653 14 6 0 -1.352878 8.342701 4.376971 15 6 0 -1.370401 7.123051 3.446206 16 6 0 -1.471649 7.887890 5.806383 17 6 0 -2.187554 7.257474 8.045999 18 6 0 -0.864142 7.024655 7.770211 19 6 0 2.981786 4.700058 11.275107 20 6 0 0.124311 6.435558 8.684256 21 6 0 -0.111171 6.371080 10.066134 22 6 0 0.819588 5.800648 10.918682 23 6 0 2.017392 5.287000 10.399106 24 6 0 2.268558 5.353765 9.021438 25 6 0 1.328050 5.923415 8.177624 26 6 0 0.063817 9.652204 2.726703 27 6 0 1.182995 9.303948 1.968241 28 6 0 1.292655 9.733581 0.654257 29 6 0 0.320142 10.510318 0.042912 30 6 0 -0.801561 10.863785 0.786054 31 6 0 -0.908853 10.433392 2.098872 32 1 0 3.997836 11.851250 6.125622 33 1 0 0.861652 12.588620 3.487991 34 1 0 0.915928 8.004279 5.329759 35 1 0 -2.213634 8.976712 4.147547 36 1 0 -2.739289 7.040539 8.949468 37 1 0 -1.022130 6.785741 10.485180 38 1 0 0.629933 5.757893 11.985807 39 1 0 3.194975 4.956930 8.619989 40 1 0 1.517287 5.968670 7.111040 41 1 0 1.962343 8.698363 2.413532 42 1 0 0.440098 10.827815 -0.986833 43 1 0 -1.594940 11.468057 0.360171 44 1 0 -0.937546 11.091539 4.834786 45 1 0 -0.252624 10.114255 6.143861 46 1 0 -0.488540 6.502246 3.620026 47 1 0 -2.264071 6.520158 3.626076 48 1 0 -1.375095 7.437663 2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919565 0.000000 3 F 8.721912 5.422898 0.000000 4 O 4.645943 4.245436 4.794506 0.000000 5 N 5.461046 3.910604 5.601367 2.845369 0.000000 6 N 5.937391 5.211304 6.219002 3.096835 1.350801 7 N 7.649587 5.370331 5.636815 4.484125 2.192133 8 N 2.556618 5.266677 7.418457 2.769081 4.376126 9 N 9.348235 12.700840 13.171360 9.027881 10.164771 10 C 7.222697 5.881102 6.187867 4.063426 2.084117 11 C 6.620788 4.060479 5.227927 3.794682 1.346152 12 C 4.105081 3.026360 5.827586 2.423749 1.445757 13 C 4.042738 2.886370 4.882826 1.403227 2.498936 14 C 2.846793 2.998381 5.884312 2.439160 3.848536 15 C 3.708218 3.789308 5.604268 2.961055 5.056571 16 C 1.739083 4.227061 7.167695 2.935210 4.267809 17 C 1.714844 6.340083 9.535867 4.988373 5.934502 18 C 2.542986 6.353918 8.788774 4.084139 5.344208 19 C 8.188152 11.582867 12.268758 7.991997 9.164172 20 C 3.982653 7.639270 9.489788 4.762887 6.051246 21 C 4.699796 8.727699 10.844613 6.084391 7.042078 22 C 6.073971 9.954583 11.643243 6.972208 7.950633 23 C 6.764089 10.224545 11.228174 6.778271 7.997834 24 C 6.296075 9.318322 9.925666 5.622620 7.139790 25 C 4.980826 7.998398 8.986475 4.484825 6.118874 26 C 5.270472 2.375206 3.626886 2.358060 3.021297 27 C 6.429713 3.624814 2.348353 2.648717 3.659324 28 C 7.598558 4.079095 1.343803 4.034524 4.680887 29 C 7.843088 3.617223 2.352416 4.947669 5.161191 30 C 6.928324 2.343791 3.609724 4.798188 4.729102 31 C 5.608565 1.354817 4.068339 3.686254 3.698299 32 H 8.003862 6.956297 6.843206 4.791210 3.126366 33 H 6.812373 3.459236 5.010207 4.278256 2.135939 34 H 4.116275 4.780385 5.743061 0.976777 3.215344 35 H 2.840996 2.280957 6.237128 3.356988 4.118350 36 H 2.449875 7.251771 10.615688 6.052862 6.861439 37 H 4.424668 8.735382 11.371296 6.584742 7.291498 38 H 6.771045 10.815306 12.690497 7.992718 8.797419 39 H 7.121207 9.760315 9.767259 5.811310 7.468326 40 H 4.924231 7.381149 7.979416 3.638481 5.625019 41 H 6.568622 4.513932 2.590217 2.249445 3.765903 42 H 8.876218 4.504956 2.596396 5.991954 6.130656 43 H 7.367652 2.555150 4.509688 5.767642 5.462995 44 H 4.173128 2.329762 6.147815 3.362170 2.075065 45 H 3.514374 3.850125 6.769927 2.726811 2.041766 46 H 4.203330 4.634828 5.477453 2.627064 5.183425 47 H 3.452696 4.366833 6.579682 3.944108 5.961518 48 H 4.603486 3.443942 4.888733 3.361322 5.260070 6 7 8 9 10 6 N 0.000000 7 N 2.261769 0.000000 8 N 4.434562 6.424215 0.000000 9 N 9.169632 11.245847 7.632743 0.000000 10 C 1.321590 1.358324 5.725441 9.931450 0.000000 11 C 2.203471 1.321901 5.664041 11.330024 2.087806 12 C 2.431566 3.603800 3.376920 10.048180 3.472514 13 C 3.305002 4.410519 2.974642 10.019393 4.294362 14 C 4.611312 5.897670 2.481129 10.056372 5.729543 15 C 5.746600 6.929713 3.183217 10.381693 6.786530 16 C 4.707875 6.430505 1.304418 8.893695 5.979759 17 C 6.028714 8.048923 2.307362 7.758936 7.346338 18 C 5.235342 7.364943 1.378833 6.862204 6.539171 19 C 8.234371 10.370196 6.486506 1.163162 9.081940 20 C 5.620098 7.857765 2.462957 5.392770 6.838055 21 C 6.525445 8.781588 3.731748 4.831669 7.700384 22 C 7.249484 9.500039 4.877019 3.509406 8.314009 23 C 7.180045 9.383409 5.089634 2.592122 8.148265 24 C 6.364301 8.521083 4.252663 3.511619 7.333092 25 C 5.533552 7.720286 2.872249 4.833892 6.637975 26 C 4.043097 4.375832 4.432549 11.357735 4.671190 27 C 4.417785 4.471236 5.192025 11.529595 4.791080 28 C 5.508457 5.056472 6.541406 12.844928 5.647465 29 C 6.204179 5.531257 7.214484 13.933656 6.331216 30 C 5.945177 5.451330 6.693480 13.802162 6.241645 31 C 4.934454 4.895652 5.367301 12.580344 5.463035 32 H 2.101292 2.151411 6.342054 9.626478 1.081908 33 H 3.232177 2.149306 6.161884 12.277155 3.147732 34 H 3.229514 4.998905 1.925132 8.172126 4.360643 35 H 5.086202 6.138146 3.322011 10.947866 6.146964 36 H 6.900092 8.943076 3.351019 7.713193 8.202900 37 H 6.889288 9.104777 4.071706 5.635168 8.091077 38 H 8.076472 10.309721 5.835008 3.491276 9.109863 39 H 6.629175 8.667281 4.893194 3.495749 7.475296 40 H 5.131206 7.206966 2.527115 5.648482 6.210972 41 H 4.201574 4.522027 4.936684 10.723735 4.582180 42 H 7.153192 6.259330 8.287884 14.936328 7.159008 43 H 6.743395 6.131943 7.453248 14.713678 7.015928 44 H 3.258081 3.967939 4.089681 10.977742 4.121671 45 H 2.510641 4.186819 2.765702 9.222014 3.744070 46 H 5.650562 6.957850 3.004311 9.661391 6.671439 47 H 6.643369 7.920456 3.481885 10.563068 7.746497 48 H 6.093273 6.938856 4.189343 11.345920 6.991313 11 12 13 14 15 11 C 0.000000 12 C 2.526802 0.000000 13 C 3.378607 1.554837 0.000000 14 C 4.795437 2.546562 1.566828 0.000000 15 C 5.886163 3.919898 2.563075 1.534332 0.000000 16 C 5.454846 2.974809 2.524876 1.504719 2.483076 17 C 7.229031 4.801343 4.824518 3.916142 4.673747 18 C 6.678164 4.392548 4.275906 3.672899 4.354653 19 C 10.367887 8.970256 8.934560 8.924262 9.279231 20 C 7.387900 5.370431 5.288811 4.936800 5.490353 21 C 8.375369 6.410099 6.532040 6.147821 6.780455 22 C 9.252024 7.489348 7.599153 7.346810 7.898272 23 C 9.251975 7.682000 7.635189 7.547327 7.949280 24 C 8.367097 6.840442 6.605932 6.604514 6.888803 25 C 7.393532 5.643667 5.351119 5.242641 5.577372 26 C 3.302628 2.517977 1.525096 2.538741 2.995210 27 C 3.708503 3.583501 2.534917 3.627206 3.668859 28 C 4.377742 4.725991 3.810251 4.774095 4.658509 29 C 4.699139 5.088000 4.354274 5.126561 5.090572 30 C 4.380805 4.402015 3.851707 4.422047 4.625265 31 C 3.689263 3.118008 2.564541 3.123761 3.603706 32 H 3.132647 4.458795 5.221330 6.633086 7.638920 33 H 1.081010 2.863465 3.579665 4.870549 5.903918 34 H 4.363533 2.650459 1.922185 2.483911 3.090572 35 H 4.915820 2.739004 2.169973 1.093392 2.153829 36 H 8.152590 5.761633 5.884592 4.952322 5.671557 37 H 8.618988 6.561251 6.821865 6.312190 7.055652 38 H 10.088406 8.348877 8.559755 8.276905 8.876361 39 H 8.615364 7.298626 6.948561 7.081639 7.232065 40 H 6.845934 5.159706 4.637291 4.620498 4.806490 41 H 3.985916 3.821182 2.726143 3.869402 3.828212 42 H 5.532187 6.136100 5.438219 6.177454 6.054339 43 H 5.037221 5.084481 4.700880 5.095206 5.334146 44 H 2.734939 1.091018 2.190152 2.817482 4.226632 45 H 3.305062 1.091069 2.178279 2.733288 4.180200 46 H 6.065655 4.227405 2.786511 2.169635 1.092378 47 H 6.840473 4.713287 3.514706 2.171584 1.092923 48 H 5.864764 4.239386 2.828676 2.174686 1.092803 16 17 18 19 20 16 C 0.000000 17 C 2.434302 0.000000 18 C 2.229543 1.371745 0.000000 19 C 7.739658 6.609811 5.699054 0.000000 20 C 3.597015 2.535279 1.469542 4.229614 0.000000 21 C 4.721980 3.029523 2.503076 3.717569 1.403281 22 C 5.978457 4.406535 3.774388 2.452232 2.424702 23 C 6.327017 5.205906 4.270102 1.428963 2.800652 24 C 5.545044 4.942927 3.764472 2.452561 2.425234 25 C 4.161762 3.762514 2.486849 3.718313 1.402838 26 C 3.867156 6.252865 5.762127 10.301142 6.770740 27 C 4.876853 7.244847 6.561159 10.537990 7.379250 28 C 6.131260 8.537025 7.913713 11.874004 8.759159 29 C 6.580672 8.995495 8.559412 12.923068 9.555880 30 C 5.874408 8.223944 7.970024 12.740702 9.102089 31 C 4.532324 6.862205 6.617067 11.498326 7.772863 32 H 6.762056 7.940382 7.045532 8.870688 7.133058 33 H 5.737255 7.648150 7.230040 11.285547 8.087336 34 H 2.437466 4.191334 3.175550 7.108644 3.786845 35 H 2.118445 4.260797 4.330745 9.802259 5.701331 36 H 3.493407 1.080614 2.215192 6.604329 2.938800 37 H 4.827830 2.744148 2.730036 4.583165 2.163396 38 H 6.865771 5.070410 4.648461 2.674944 3.408096 39 H 6.187430 5.881632 4.634009 2.676021 3.408731 40 H 3.784082 4.032494 2.687157 4.592777 2.152528 41 H 4.894957 7.143003 6.283655 9.775133 6.915246 42 H 7.644980 10.062005 9.635917 13.941477 10.626458 43 H 6.518744 8.783630 8.671020 13.634078 9.877868 44 H 3.390078 5.155042 5.016139 9.883822 6.133850 45 H 2.560588 3.939959 3.544658 8.130476 4.486480 46 H 2.768875 4.800651 4.199764 8.596006 5.101613 47 H 2.693021 4.481652 4.403200 9.451955 5.594346 48 H 3.437680 5.707317 5.410567 10.259147 6.538220 21 22 23 24 25 21 C 0.000000 22 C 1.385114 0.000000 23 C 2.411821 1.403042 0.000000 24 C 2.790955 2.428735 1.401968 0.000000 25 C 2.416243 2.790520 2.411473 1.386030 0.000000 26 C 8.041371 9.083733 9.040865 7.934806 6.724188 27 C 8.709332 9.618501 9.376118 8.156591 7.071456 28 C 10.092599 11.002280 10.735893 9.494466 8.433248 29 C 10.852848 11.862243 11.722392 10.535668 9.393035 30 C 10.333485 11.442623 11.465505 10.373403 9.142090 31 C 8.978638 10.111324 10.195203 9.155352 7.892709 32 H 7.902141 8.347722 8.079245 7.320755 6.817455 33 H 9.103634 10.064467 10.119926 9.216373 8.163035 34 H 5.114247 6.008438 5.856203 4.741658 3.551081 35 H 6.799952 8.070693 8.402235 7.547887 6.173141 36 H 2.932938 4.252145 5.272795 5.284782 4.288001 37 H 1.085076 2.133133 3.390033 3.875787 3.404668 38 H 2.147179 1.084690 2.159723 3.411143 3.875180 39 H 3.875792 3.411498 2.158914 1.084845 2.148299 40 H 3.397998 3.874681 3.395020 2.142927 1.084187 41 H 8.263052 9.057605 8.683883 7.412457 6.428640 42 H 11.930401 12.928948 12.760412 11.553094 10.432108 43 H 11.062842 12.224223 12.330233 11.284003 10.019955 44 H 7.094549 8.251959 8.566562 7.792894 6.558734 45 H 5.423614 6.523477 6.823670 6.107297 4.919133 46 H 6.458477 7.448074 7.328878 6.172183 4.940318 47 H 6.792021 7.950392 8.107129 7.142487 5.828895 48 H 7.842806 8.948174 8.951264 7.840057 6.556261 26 27 28 29 30 26 C 0.000000 27 C 1.396104 0.000000 28 C 2.410745 1.386781 0.000000 29 C 2.829274 2.430378 1.386667 0.000000 30 C 2.446001 2.787314 2.383374 1.391193 0.000000 31 C 1.396608 2.380869 2.724570 2.396522 1.385727 32 H 5.644905 5.629911 6.460523 7.233456 7.247087 33 H 3.136660 3.633452 4.045622 4.059697 3.611342 34 H 3.196507 3.613900 4.999273 5.880982 5.636648 35 H 2.768008 4.048894 5.006993 5.061620 4.105439 36 H 7.307599 8.321350 9.608307 10.036245 9.220267 37 H 8.342054 9.151076 10.521171 11.167593 10.523884 38 H 10.060674 10.641053 12.027024 12.857459 12.391681 39 H 8.159692 8.196974 9.480933 10.614661 10.594044 40 H 5.907911 6.138747 7.477637 8.486351 8.327343 41 H 2.147624 1.082775 2.148303 3.405855 3.870000 42 H 3.913310 3.406835 2.148809 1.084236 2.164749 43 H 3.413103 3.871199 3.381287 2.164592 1.084423 44 H 2.741975 3.988641 4.928962 4.988151 4.057412 45 H 3.462745 4.489255 5.715641 6.140563 5.437759 46 H 3.320446 3.656769 4.733916 5.432712 5.210797 47 H 4.004704 4.730769 5.639867 5.953033 5.391824 48 H 2.661128 3.195776 3.928693 4.227221 3.830280 31 32 33 34 35 31 C 0.000000 32 H 6.503894 0.000000 33 H 3.115982 4.163708 0.000000 34 H 4.434980 4.993069 4.940773 0.000000 35 H 2.832215 7.124472 4.789392 3.483878 0.000000 36 H 7.860828 8.746764 8.577628 5.233708 5.204183 37 H 9.145948 8.358539 9.283463 5.640857 6.810700 38 H 11.044439 9.100194 10.905292 7.030719 8.937840 39 H 9.452937 7.375507 9.488124 5.030507 8.087919 40 H 7.137347 6.459792 7.574963 2.770974 5.634747 41 H 3.369437 5.278592 4.183309 3.175077 4.530239 42 H 3.390695 8.018225 4.827234 6.935280 6.068833 43 H 2.136429 8.041543 4.132041 6.557365 4.575347 44 H 2.814109 5.157655 2.700411 3.634768 2.563824 45 H 4.110283 4.591720 3.797070 2.545639 3.020734 46 H 4.236093 7.417372 6.235735 2.674288 3.062222 47 H 4.413884 8.595333 6.827550 3.900967 2.511799 48 H 3.046680 7.888648 5.720123 3.762339 2.475248 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.713406 2.457166 0.000000 39 H 6.298054 4.960591 4.306938 0.000000 40 H 4.758903 4.301287 4.959353 2.472890 0.000000 41 H 8.220230 8.815708 10.101986 7.351041 5.451227 42 H 11.098740 12.250859 13.929448 11.590844 9.505113 43 H 9.730800 11.169960 13.141973 11.556931 9.246807 44 H 6.048758 7.104506 9.057696 8.308966 6.119748 45 H 4.847954 5.524327 7.340649 6.679458 4.610195 46 H 5.810213 6.891693 8.472976 6.399681 4.061431 47 H 5.369835 6.975691 8.879268 7.562012 5.171825 48 H 6.702122 8.119414 9.936578 8.107515 5.720202 41 42 43 44 45 41 H 0.000000 42 H 4.291186 0.000000 43 H 4.953965 2.523036 0.000000 44 H 4.472037 5.988214 4.538295 0.000000 45 H 4.563571 7.199711 6.089800 1.771406 0.000000 46 H 3.505052 6.387180 6.042355 4.768528 4.412710 47 H 4.906875 6.866394 5.966204 4.911026 4.827286 48 H 3.567639 5.124112 4.522390 4.412708 4.737401 46 47 48 46 H 0.000000 47 H 1.775632 0.000000 48 H 1.774888 1.770915 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298900 0.0722790 0.0653964 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9968057167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000849 0.004520 -0.003636 Rot= 1.000000 -0.000045 -0.000052 -0.000192 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2128 321. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20792886 A.U. after 10 cycles NFock= 10 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 0.000266723 0.000178712 -0.000053765 2 9 0.000182230 0.000163758 0.000028631 3 9 0.000269257 -0.000095758 -0.000156551 4 8 0.000307442 0.000451178 0.000147849 5 7 0.000750184 0.000042592 0.000292139 6 7 -0.000054673 -0.000397329 0.000155494 7 7 0.000223041 0.000211319 -0.000131171 8 7 0.000338718 0.000216539 0.000014811 9 7 -0.000005981 0.000095811 -0.000097837 10 6 -0.000617527 0.000138715 -0.000341345 11 6 -0.000290643 -0.000096613 0.000251825 12 6 0.000015193 -0.000286771 -0.000311718 13 6 -0.000529600 0.000079248 -0.000135795 14 6 0.000381022 0.000159537 0.000138649 15 6 0.000020731 -0.000046497 0.000076458 16 6 -0.000766372 -0.000049169 -0.000069043 17 6 0.000009645 -0.000097346 -0.000147760 18 6 0.000192662 -0.000010560 0.000001352 19 6 0.000047405 -0.000199644 0.000225724 20 6 0.000142743 -0.000037210 -0.000041681 21 6 0.000014504 -0.000006987 -0.000229167 22 6 0.000227224 -0.000088100 -0.000068019 23 6 -0.000087672 0.000105834 -0.000054762 24 6 -0.000012451 -0.000019647 0.000186058 25 6 -0.000299802 0.000146323 0.000045045 26 6 -0.000092310 -0.000251085 -0.000128771 27 6 0.000080067 0.000049752 0.000089812 28 6 -0.000513046 0.000227161 0.000296954 29 6 0.000278001 -0.000127690 -0.000171690 30 6 -0.000031821 -0.000042795 0.000126647 31 6 -0.000153409 0.000164869 0.000035876 32 1 -0.000045217 -0.000022512 -0.000021158 33 1 0.000073851 0.000045259 -0.000073275 34 1 -0.000131324 -0.000616462 0.000169377 35 1 0.000048691 0.000031575 0.000000147 36 1 -0.000043160 0.000024536 -0.000055941 37 1 -0.000015179 0.000000338 -0.000020910 38 1 0.000038803 -0.000013925 -0.000020846 39 1 -0.000033602 0.000013483 0.000045423 40 1 -0.000011182 0.000017706 -0.000022566 41 1 0.000003347 -0.000008643 -0.000028318 42 1 -0.000041827 0.000013832 0.000036846 43 1 0.000000278 0.000003175 -0.000014173 44 1 -0.000025461 0.000167961 -0.000184327 45 1 -0.000075185 -0.000070878 0.000136914 46 1 0.000008918 -0.000044248 -0.000011423 47 1 -0.000033088 -0.000070028 0.000023867 48 1 -0.000010152 -0.000049316 0.000066113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766372 RMS 0.000193949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682646 RMS 0.000151360 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.81D-04 DEPred=-1.92D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.1213D-01 5.2391D-01 Trust test= 9.42D-01 RLast= 1.75D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00492 0.00692 0.00834 Eigenvalues --- 0.01090 0.01167 0.01282 0.01481 0.01631 Eigenvalues --- 0.01694 0.01707 0.01745 0.01792 0.01920 Eigenvalues --- 0.01997 0.02069 0.02076 0.02131 0.02138 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02343 0.02467 Eigenvalues --- 0.02516 0.02521 0.02550 0.04184 0.04493 Eigenvalues --- 0.04906 0.05381 0.05455 0.05577 0.05615 Eigenvalues --- 0.05901 0.06700 0.07220 0.09591 0.12687 Eigenvalues --- 0.15646 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16035 0.16427 0.16582 Eigenvalues --- 0.17518 0.18712 0.20073 0.21889 0.22033 Eigenvalues --- 0.22342 0.22805 0.23161 0.23511 0.23705 Eigenvalues --- 0.23758 0.24239 0.24622 0.24844 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25109 Eigenvalues --- 0.25913 0.26324 0.27276 0.29036 0.29430 Eigenvalues --- 0.30444 0.30709 0.33289 0.34193 0.34424 Eigenvalues --- 0.34494 0.34564 0.34616 0.34664 0.35334 Eigenvalues --- 0.35402 0.35414 0.35450 0.35468 0.35496 Eigenvalues --- 0.35534 0.35680 0.35811 0.35841 0.35951 Eigenvalues --- 0.36333 0.39084 0.41034 0.41619 0.42347 Eigenvalues --- 0.42848 0.42981 0.44744 0.45369 0.45760 Eigenvalues --- 0.46625 0.46646 0.46887 0.46896 0.47470 Eigenvalues --- 0.47704 0.48012 0.48105 0.49116 0.51949 Eigenvalues --- 0.52009 0.53629 0.54156 0.56559 0.59068 Eigenvalues --- 0.62345 0.63595 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.65763307D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64472 -0.46257 -0.18117 -0.71154 Iteration 1 RMS(Cart)= 0.02458309 RMS(Int)= 0.00013552 Iteration 2 RMS(Cart)= 0.00021973 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28639 -0.00038 -0.00016 -0.00289 -0.00306 3.28334 R2 3.24059 0.00002 -0.00033 0.00015 -0.00018 3.24040 R3 2.56023 -0.00009 -0.00038 -0.00066 -0.00104 2.55919 R4 2.53942 0.00033 0.00071 0.00164 0.00235 2.54177 R5 2.65171 0.00030 0.00065 0.00145 0.00210 2.65381 R6 1.84584 0.00044 0.00028 0.00287 0.00315 1.84899 R7 2.55264 -0.00031 0.00040 -0.00148 -0.00109 2.55156 R8 2.54386 -0.00007 -0.00068 -0.00032 -0.00100 2.54286 R9 2.73208 -0.00001 0.00073 0.00086 0.00158 2.73367 R10 2.49744 0.00004 0.00008 0.00007 0.00015 2.49759 R11 2.56686 -0.00006 0.00010 -0.00003 0.00007 2.56693 R12 2.49803 -0.00016 0.00096 -0.00052 0.00044 2.49848 R13 2.46499 0.00013 0.00014 0.00103 0.00117 2.46616 R14 2.60562 -0.00019 0.00013 -0.00013 -0.00000 2.60561 R15 2.19806 -0.00010 0.00015 0.00001 0.00017 2.19823 R16 2.04451 -0.00005 0.00017 -0.00040 -0.00023 2.04428 R17 2.04281 0.00003 -0.00005 -0.00007 -0.00012 2.04269 R18 2.93822 -0.00035 -0.00006 -0.00124 -0.00130 2.93692 R19 2.06173 0.00017 -0.00025 0.00039 0.00014 2.06187 R20 2.06182 0.00016 -0.00011 0.00006 -0.00005 2.06177 R21 2.96088 -0.00050 -0.00051 -0.00085 -0.00136 2.95951 R22 2.88201 -0.00008 0.00033 -0.00191 -0.00157 2.88044 R23 2.89947 0.00007 -0.00001 0.00027 0.00026 2.89973 R24 2.84351 -0.00043 -0.00012 -0.00010 -0.00022 2.84329 R25 2.06621 -0.00002 -0.00021 -0.00004 -0.00025 2.06596 R26 2.06430 0.00003 0.00008 0.00005 0.00013 2.06443 R27 2.06532 0.00007 -0.00014 0.00031 0.00017 2.06549 R28 2.06510 -0.00008 0.00002 -0.00021 -0.00020 2.06490 R29 2.59222 0.00010 0.00008 -0.00010 -0.00003 2.59220 R30 2.04207 -0.00003 0.00009 -0.00018 -0.00009 2.04198 R31 2.77703 -0.00003 -0.00006 0.00013 0.00007 2.77710 R32 2.70035 0.00015 -0.00030 0.00036 0.00006 2.70041 R33 2.65182 -0.00017 0.00032 -0.00041 -0.00010 2.65172 R34 2.65098 -0.00028 0.00038 -0.00072 -0.00034 2.65064 R35 2.61749 0.00013 -0.00005 0.00051 0.00046 2.61794 R36 2.05050 0.00001 -0.00009 -0.00007 -0.00017 2.05033 R37 2.65137 -0.00024 0.00032 -0.00081 -0.00049 2.65087 R38 2.04977 -0.00003 -0.00001 -0.00019 -0.00021 2.04956 R39 2.64933 -0.00012 0.00026 -0.00037 -0.00010 2.64923 R40 2.61922 0.00016 -0.00009 0.00062 0.00053 2.61975 R41 2.05006 -0.00005 0.00002 -0.00029 -0.00027 2.04979 R42 2.04882 0.00002 -0.00001 0.00002 0.00001 2.04883 R43 2.63825 -0.00010 0.00020 -0.00052 -0.00032 2.63793 R44 2.63921 0.00007 0.00003 0.00022 0.00025 2.63946 R45 2.62064 -0.00010 -0.00002 -0.00054 -0.00056 2.62008 R46 2.04615 -0.00000 -0.00003 0.00014 0.00012 2.04627 R47 2.62042 -0.00016 -0.00003 -0.00050 -0.00052 2.61990 R48 2.62897 0.00011 -0.00005 0.00046 0.00041 2.62939 R49 2.04891 -0.00004 0.00003 -0.00016 -0.00013 2.04878 R50 2.61864 -0.00003 0.00007 0.00007 0.00015 2.61879 R51 2.04926 0.00001 -0.00003 0.00000 -0.00003 2.04923 A1 1.56421 -0.00014 0.00007 -0.00005 0.00001 1.56423 A2 1.85615 0.00027 -0.00113 -0.00161 -0.00275 1.85340 A3 1.91245 0.00031 -0.00043 0.00307 0.00264 1.91509 A4 2.10766 0.00017 0.00095 0.00056 0.00150 2.10916 A5 2.26237 -0.00049 -0.00051 -0.00347 -0.00399 2.25838 A6 1.78882 -0.00047 0.00122 -0.00531 -0.00409 1.78472 A7 1.78588 -0.00035 0.00081 -0.00421 -0.00340 1.78249 A8 1.96097 -0.00008 -0.00051 0.00088 0.00037 1.96134 A9 2.00917 0.00046 -0.00139 0.00579 0.00440 2.01356 A10 2.12227 -0.00025 0.00069 -0.00318 -0.00249 2.11977 A11 2.15172 -0.00021 0.00070 -0.00260 -0.00190 2.14982 A12 1.92845 0.00004 -0.00020 0.00066 0.00046 1.92890 A13 2.14528 0.00008 -0.00023 0.00116 0.00092 2.14620 A14 2.20938 -0.00012 0.00046 -0.00185 -0.00140 2.20797 A15 1.96746 0.00027 -0.00055 0.00249 0.00194 1.96940 A16 1.90184 -0.00018 -0.00046 -0.00249 -0.00294 1.89889 A17 1.85618 -0.00000 0.00094 -0.00063 0.00031 1.85648 A18 1.92883 -0.00003 0.00027 0.00128 0.00155 1.93038 A19 1.91251 -0.00013 0.00022 -0.00168 -0.00145 1.91105 A20 1.89444 0.00008 -0.00041 0.00092 0.00051 1.89495 A21 1.91878 0.00014 -0.00034 -0.00156 -0.00191 1.91687 A22 1.92509 -0.00017 -0.00120 0.00216 0.00095 1.92604 A23 1.87095 -0.00001 0.00106 -0.00091 0.00015 1.87110 A24 1.90811 -0.00023 -0.00057 -0.00039 -0.00096 1.90715 A25 1.91420 -0.00010 0.00007 0.00102 0.00109 1.91529 A26 1.92650 0.00038 0.00102 -0.00032 0.00070 1.92720 A27 1.94561 0.00037 0.00012 0.00141 0.00153 1.94714 A28 1.92962 -0.00056 -0.00167 -0.00018 -0.00185 1.92777 A29 1.88481 0.00007 0.00080 -0.00047 0.00034 1.88515 A30 1.91251 0.00004 0.00017 -0.00118 -0.00102 1.91148 A31 1.90144 -0.00008 0.00016 -0.00001 0.00016 1.90160 A32 1.88857 0.00016 0.00048 0.00041 0.00089 1.88946 A33 1.92410 0.00003 0.00045 0.00071 0.00116 1.92526 A34 1.92623 0.00001 -0.00051 0.00004 -0.00047 1.92576 A35 1.93065 0.00004 0.00015 -0.00020 -0.00006 1.93059 A36 1.89697 -0.00004 -0.00016 -0.00049 -0.00064 1.89634 A37 1.89596 -0.00003 0.00029 0.00008 0.00036 1.89632 A38 1.88905 -0.00002 -0.00021 -0.00016 -0.00037 1.88868 A39 1.98125 0.00022 0.00027 -0.00000 0.00025 1.98150 A40 2.13884 0.00046 0.00058 0.00278 0.00333 2.14217 A41 2.16272 -0.00068 -0.00072 -0.00280 -0.00356 2.15917 A42 1.92786 0.00013 -0.00014 0.00099 0.00084 1.92870 A43 2.10702 -0.00013 -0.00020 -0.00124 -0.00144 2.10558 A44 2.24798 0.00001 0.00036 0.00035 0.00071 2.24869 A45 1.99038 -0.00013 0.00033 -0.00184 -0.00151 1.98887 A46 2.08847 0.00001 -0.00015 0.00113 0.00098 2.08945 A47 2.20423 0.00012 -0.00017 0.00071 0.00054 2.20476 A48 2.11537 0.00003 -0.00020 -0.00037 -0.00057 2.11480 A49 2.09310 0.00004 -0.00009 0.00088 0.00079 2.09390 A50 2.07471 -0.00006 0.00029 -0.00051 -0.00022 2.07449 A51 2.10863 0.00006 -0.00017 0.00038 0.00022 2.10885 A52 2.09858 -0.00005 0.00034 -0.00028 0.00006 2.09865 A53 2.07581 -0.00000 -0.00017 -0.00011 -0.00028 2.07554 A54 2.09037 0.00004 -0.00030 0.00008 -0.00022 2.09015 A55 2.09934 0.00002 -0.00035 0.00000 -0.00034 2.09900 A56 2.09343 -0.00006 0.00065 -0.00009 0.00056 2.09399 A57 2.09384 0.00004 -0.00023 0.00021 -0.00002 2.09382 A58 2.09562 0.00008 -0.00041 0.00012 -0.00028 2.09534 A59 2.09372 -0.00012 0.00064 -0.00034 0.00030 2.09402 A60 2.09007 0.00008 -0.00048 0.00018 -0.00029 2.08978 A61 2.09348 -0.00007 0.00063 -0.00013 0.00050 2.09398 A62 2.09962 -0.00001 -0.00015 -0.00005 -0.00021 2.09942 A63 2.10881 0.00001 0.00002 0.00021 0.00023 2.10904 A64 2.08268 -0.00003 0.00036 0.00034 0.00070 2.08338 A65 2.09166 0.00002 -0.00039 -0.00054 -0.00093 2.09073 A66 2.10026 -0.00012 0.00046 -0.00114 -0.00070 2.09956 A67 2.14126 0.00008 -0.00014 0.00047 0.00032 2.14157 A68 2.04161 0.00005 -0.00028 0.00063 0.00033 2.04195 A69 2.09539 -0.00004 0.00003 -0.00060 -0.00057 2.09482 A70 2.08644 0.00004 0.00029 0.00064 0.00092 2.08736 A71 2.10136 -0.00001 -0.00031 -0.00004 -0.00036 2.10100 A72 2.07047 -0.00008 -0.00027 -0.00082 -0.00109 2.06938 A73 2.07646 -0.00004 0.00006 -0.00011 -0.00005 2.07640 A74 2.13626 0.00012 0.00021 0.00093 0.00114 2.13741 A75 2.06268 -0.00008 -0.00019 -0.00061 -0.00080 2.06188 A76 2.10035 0.00008 0.00041 0.00111 0.00152 2.10187 A77 2.12015 -0.00001 -0.00021 -0.00050 -0.00071 2.11943 A78 2.08241 0.00003 0.00003 0.00023 0.00027 2.08268 A79 2.11962 -0.00003 -0.00025 -0.00050 -0.00075 2.11887 A80 2.08115 0.00000 0.00022 0.00027 0.00049 2.08164 A81 2.08327 0.00003 -0.00022 -0.00002 -0.00025 2.08301 A82 2.05191 0.00004 0.00002 0.00060 0.00062 2.05253 A83 2.14801 -0.00008 0.00021 -0.00058 -0.00037 2.14764 A84 3.13980 0.00012 0.00082 0.00410 0.00492 3.14473 A85 3.14431 -0.00013 -0.00114 -0.00195 -0.00309 3.14123 D1 0.00316 -0.00013 -0.00054 -0.00332 -0.00386 -0.00069 D2 3.11678 -0.00003 0.00138 -0.00441 -0.00305 3.11373 D3 0.00499 0.00012 0.00035 0.00412 0.00447 0.00946 D4 -3.11189 0.00003 -0.00026 0.00016 -0.00009 -3.11198 D5 1.24885 0.00018 0.00638 0.02288 0.02926 1.27811 D6 -0.85660 0.00049 0.00809 0.02299 0.03108 -0.82552 D7 -2.95466 0.00014 0.00690 0.02269 0.02960 -2.92507 D8 0.00261 0.00003 -0.00005 0.00051 0.00045 0.00306 D9 3.10780 0.00005 -0.00012 0.00450 0.00442 3.11221 D10 -0.00408 -0.00001 0.00034 -0.00081 -0.00047 -0.00455 D11 -3.13308 -0.00002 0.00071 0.00107 0.00177 -3.13131 D12 -3.10505 -0.00005 0.00033 -0.00539 -0.00504 -3.11010 D13 0.04913 -0.00006 0.00070 -0.00352 -0.00281 0.04633 D14 -1.57862 0.00006 0.00096 0.00970 0.01066 -1.56796 D15 2.55653 0.00004 0.00133 0.00816 0.00948 2.56602 D16 0.51753 0.00004 0.00152 0.00867 0.01020 0.52773 D17 1.51844 0.00010 0.00091 0.01476 0.01568 1.53411 D18 -0.62960 0.00009 0.00128 0.01322 0.01450 -0.61510 D19 -2.66860 0.00009 0.00148 0.01373 0.01521 -2.65339 D20 -0.00039 -0.00004 -0.00024 -0.00008 -0.00031 -0.00071 D21 3.13284 0.00001 -0.00004 0.00050 0.00046 3.13330 D22 -0.00194 0.00004 0.00044 -0.00038 0.00005 -0.00189 D23 -3.13502 -0.00001 0.00023 -0.00096 -0.00073 -3.13576 D24 0.00353 -0.00002 -0.00044 0.00068 0.00024 0.00377 D25 3.13195 -0.00000 -0.00083 -0.00125 -0.00207 3.12988 D26 -0.01045 0.00011 0.00057 0.00154 0.00211 -0.00834 D27 -3.12362 -0.00002 -0.00135 0.00253 0.00116 -3.12246 D28 0.01459 -0.00002 -0.00030 0.00174 0.00144 0.01603 D29 -3.14154 -0.00002 0.00006 0.00196 0.00202 -3.13952 D30 0.91685 0.00014 0.00851 -0.01487 -0.00636 0.91048 D31 3.03251 -0.00014 0.00643 -0.01344 -0.00700 3.02551 D32 -1.13615 0.00012 0.00738 -0.01344 -0.00606 -1.14221 D33 3.04975 0.00007 0.00773 -0.01539 -0.00767 3.04209 D34 -1.11777 -0.00020 0.00565 -0.01396 -0.00831 -1.12608 D35 0.99676 0.00006 0.00660 -0.01396 -0.00737 0.98940 D36 -1.14657 0.00006 0.00754 -0.01452 -0.00699 -1.15356 D37 0.96910 -0.00021 0.00546 -0.01309 -0.00763 0.96147 D38 3.08363 0.00005 0.00640 -0.01309 -0.00669 3.07694 D39 -1.05827 0.00008 -0.00202 0.00507 0.00305 -1.05522 D40 1.07366 -0.00001 -0.00292 0.00441 0.00150 1.07516 D41 3.13677 -0.00009 -0.00280 0.00453 0.00173 3.13850 D42 3.11308 0.00016 -0.00045 0.00589 0.00543 3.11852 D43 -1.03817 0.00007 -0.00136 0.00524 0.00389 -1.03429 D44 1.02494 -0.00000 -0.00124 0.00535 0.00411 1.02905 D45 1.00603 0.00019 -0.00082 0.00508 0.00426 1.01029 D46 3.13796 0.00010 -0.00172 0.00443 0.00271 3.14067 D47 -1.08211 0.00003 -0.00160 0.00454 0.00294 -1.07917 D48 -0.02097 0.00006 0.00364 0.01547 0.01912 -0.00185 D49 3.13266 0.00017 0.00341 0.01965 0.02307 -3.12746 D50 2.06165 0.00017 0.00389 0.01363 0.01752 2.07917 D51 -1.06791 0.00027 0.00366 0.01782 0.02147 -1.04644 D52 -2.11813 0.00006 0.00387 0.01360 0.01747 -2.10066 D53 1.03549 0.00017 0.00364 0.01778 0.02142 1.05691 D54 1.00926 -0.00023 -0.00003 -0.00058 -0.00060 1.00865 D55 3.10502 -0.00025 -0.00025 -0.00071 -0.00096 3.10406 D56 -1.08808 -0.00024 -0.00075 -0.00101 -0.00176 -1.08984 D57 -1.13251 0.00020 0.00191 -0.00049 0.00142 -1.13109 D58 0.96325 0.00018 0.00169 -0.00062 0.00107 0.96432 D59 3.05334 0.00019 0.00119 -0.00092 0.00026 3.05361 D60 3.08753 0.00003 0.00115 -0.00030 0.00085 3.08838 D61 -1.09990 0.00001 0.00093 -0.00043 0.00050 -1.09940 D62 0.99020 0.00002 0.00043 -0.00073 -0.00031 0.98989 D63 2.37533 -0.00009 0.00349 0.00548 0.00897 2.38430 D64 -0.79717 0.00004 0.00560 0.00434 0.00993 -0.78724 D65 -1.75662 0.00003 0.00262 0.00634 0.00896 -1.74766 D66 1.35406 0.00016 0.00473 0.00520 0.00993 1.36399 D67 0.31451 0.00005 0.00318 0.00590 0.00908 0.32360 D68 -2.85799 0.00018 0.00529 0.00476 0.01005 -2.84794 D69 -0.01192 -0.00008 -0.00011 -0.00420 -0.00431 -0.01623 D70 -3.13784 -0.00008 -0.00049 -0.00444 -0.00494 3.14041 D71 3.10241 0.00001 0.00054 0.00015 0.00069 3.10310 D72 -0.02351 0.00001 0.00015 -0.00010 0.00006 -0.02345 D73 2.85857 0.00003 0.00016 0.00181 0.00197 2.86054 D74 -0.28459 0.00003 0.00043 0.00276 0.00318 -0.28141 D75 -0.29949 0.00003 0.00056 0.00205 0.00261 -0.29688 D76 2.84052 0.00003 0.00084 0.00299 0.00383 2.84435 D77 3.12896 0.00001 0.00035 0.00182 0.00217 3.13113 D78 -0.03181 0.00001 0.00079 0.00156 0.00235 -0.02946 D79 -0.01107 0.00001 0.00008 0.00088 0.00096 -0.01011 D80 3.11134 0.00000 0.00053 0.00062 0.00115 3.11249 D81 -3.13225 -0.00001 -0.00040 -0.00162 -0.00202 -3.13427 D82 0.00067 -0.00000 -0.00054 -0.00152 -0.00206 -0.00140 D83 0.00780 -0.00000 -0.00013 -0.00070 -0.00083 0.00697 D84 3.14072 0.00001 -0.00028 -0.00060 -0.00088 3.13984 D85 0.00669 -0.00000 0.00007 -0.00035 -0.00028 0.00641 D86 3.13856 -0.00000 0.00020 -0.00057 -0.00037 3.13819 D87 -3.11597 -0.00000 -0.00038 -0.00009 -0.00047 -3.11644 D88 0.01591 -0.00000 -0.00025 -0.00031 -0.00056 0.01535 D89 3.13936 -0.00000 -0.00015 -0.00097 -0.00112 3.13824 D90 0.00108 0.00000 -0.00017 -0.00037 -0.00055 0.00053 D91 0.00745 -0.00000 -0.00027 -0.00076 -0.00103 0.00642 D92 -3.13082 0.00000 -0.00029 -0.00016 -0.00046 -3.13128 D93 3.14061 0.00000 0.00010 0.00116 0.00125 -3.14132 D94 0.00286 -0.00000 0.00031 0.00075 0.00106 0.00392 D95 -0.00430 -0.00000 0.00012 0.00056 0.00068 -0.00362 D96 3.14113 -0.00000 0.00033 0.00016 0.00049 -3.14157 D97 -0.00021 0.00000 0.00003 -0.00002 0.00001 -0.00020 D98 -3.13308 -0.00001 0.00018 -0.00012 0.00005 -3.13303 D99 3.13753 0.00001 -0.00018 0.00039 0.00021 3.13774 D100 0.00466 -0.00000 -0.00003 0.00028 0.00025 0.00491 D101 -3.12827 0.00002 -0.00026 0.00152 0.00125 -3.12702 D102 0.01236 0.00005 0.00064 0.00282 0.00346 0.01582 D103 0.00196 -0.00008 -0.00004 -0.00243 -0.00248 -0.00052 D104 -3.14059 -0.00004 0.00086 -0.00113 -0.00027 -3.14086 D105 -0.01197 0.00009 0.00053 0.00153 0.00205 -0.00992 D106 3.12801 -0.00002 0.00025 -0.00090 -0.00067 3.12735 D107 3.14128 0.00019 0.00028 0.00559 0.00588 -3.13602 D108 -0.00193 0.00008 0.00000 0.00316 0.00316 0.00124 D109 3.14056 0.00003 -0.00010 0.00070 0.00060 3.14116 D110 -0.00081 0.00002 0.00005 0.00008 0.00012 -0.00068 D111 -0.00006 -0.00001 -0.00103 -0.00061 -0.00163 -0.00170 D112 -3.14143 -0.00001 -0.00088 -0.00123 -0.00211 3.13965 D113 3.14130 0.00003 0.00014 0.00109 0.00123 -3.14065 D114 0.00025 -0.00001 0.00022 -0.00032 -0.00010 0.00016 D115 -0.00052 0.00004 -0.00001 0.00171 0.00171 0.00119 D116 -3.14157 -0.00001 0.00007 0.00031 0.00038 -3.14119 D117 0.00060 -0.00004 -0.00003 -0.00104 -0.00107 -0.00048 D118 -3.13971 -0.00007 -0.00011 -0.00219 -0.00230 3.14118 D119 -3.14155 0.00001 -0.00012 0.00038 0.00027 -3.14127 D120 0.00134 -0.00002 -0.00019 -0.00077 -0.00096 0.00038 D121 3.14066 -0.00013 -0.00025 -0.00383 -0.00408 3.13659 D122 0.00065 -0.00002 0.00003 -0.00143 -0.00140 -0.00075 D123 -0.00219 -0.00010 -0.00017 -0.00271 -0.00288 -0.00506 D124 3.14098 0.00001 0.00011 -0.00031 -0.00020 3.14079 Item Value Threshold Converged? Maximum Force 0.000683 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.103380 0.000006 NO RMS Displacement 0.024606 0.000004 NO Predicted change in Energy=-3.789762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978774 7.938031 6.678501 2 9 0 -1.987701 10.846689 2.806112 3 9 0 2.364074 9.345089 -0.060386 4 8 0 1.075867 8.416766 4.461179 5 7 0 1.121142 11.184308 5.108555 6 7 0 2.114473 10.897493 5.976967 7 7 0 2.725038 12.589967 4.601083 8 7 0 -0.491316 7.383419 6.484975 9 7 0 3.790505 4.275116 11.986616 10 6 0 3.048805 11.766050 5.631365 11 6 0 1.502338 12.188488 4.297994 12 6 0 -0.110486 10.425558 5.113513 13 6 0 -0.061078 9.189150 4.173176 14 6 0 -1.361380 8.338530 4.369016 15 6 0 -1.382336 7.118151 3.439048 16 6 0 -1.481836 7.883681 5.798152 17 6 0 -2.193164 7.243025 8.035018 18 6 0 -0.867161 7.022591 7.761578 19 6 0 2.998490 4.742771 11.274462 20 6 0 0.125709 6.442785 8.676835 21 6 0 -0.112937 6.373385 10.057879 22 6 0 0.822761 5.814137 10.912818 23 6 0 2.028398 5.316833 10.396168 24 6 0 2.282629 5.387634 9.019319 25 6 0 1.337028 5.946178 8.173314 26 6 0 0.060880 9.648445 2.724883 27 6 0 1.169676 9.280973 1.960576 28 6 0 1.283325 9.716245 0.649102 29 6 0 0.326228 10.517096 0.045216 30 6 0 -0.784141 10.891694 0.795405 31 6 0 -0.895870 10.456481 2.106343 32 1 0 3.997981 11.809740 6.148490 33 1 0 0.864640 12.595630 3.525972 34 1 0 0.892448 7.967496 5.310808 35 1 0 -2.219732 8.975250 4.138714 36 1 0 -2.745048 7.021258 8.937165 37 1 0 -1.030503 6.775212 10.474778 38 1 0 0.630192 5.768058 11.979170 39 1 0 3.214889 5.003063 8.619854 40 1 0 1.529315 5.994147 7.107389 41 1 0 1.936975 8.654583 2.398097 42 1 0 0.448385 10.838258 -0.983060 43 1 0 -1.564454 11.517177 0.376092 44 1 0 -0.932166 11.087179 4.834969 45 1 0 -0.263836 10.094987 6.141898 46 1 0 -0.503426 6.493265 3.613621 47 1 0 -2.278587 6.518906 3.618807 48 1 0 -1.385621 7.432047 2.392412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.943471 0.000000 3 F 8.714265 5.423058 0.000000 4 O 4.646053 4.246083 4.792266 0.000000 5 N 5.460068 3.883315 5.625438 2.842611 0.000000 6 N 5.932261 5.185049 6.238741 3.087122 1.350226 7 N 7.647852 5.335809 5.691118 4.489427 2.192234 8 N 2.555874 5.269481 7.405616 2.760365 4.352161 9 N 9.349661 12.682858 13.147988 9.008591 10.107925 10 C 7.216780 5.847535 6.223016 4.059498 2.080298 11 C 6.619181 4.025731 5.274749 3.799263 1.345622 12 C 4.106586 3.004228 5.836102 2.422440 1.446594 13 C 4.044119 2.885858 4.881468 1.404338 2.500646 14 C 2.847820 3.020895 5.874671 2.440243 3.848153 15 C 3.703359 3.830022 5.589354 2.962079 5.058486 16 C 1.737466 4.241181 7.158855 2.934880 4.259715 17 C 1.714746 6.353744 9.524844 4.983629 5.923050 18 C 2.543619 6.358929 8.775990 4.075747 5.320881 19 C 8.189031 11.568615 12.250004 7.975935 9.112423 20 C 3.983329 7.637163 9.474844 4.750911 6.017105 21 C 4.699078 8.724295 10.832631 6.075501 7.011686 22 C 6.073882 9.947057 11.629895 6.961421 7.913105 23 C 6.764872 10.213584 11.210666 6.763208 7.950423 24 C 6.298120 9.308111 9.905005 5.604333 7.088340 25 C 4.982779 7.992227 8.966674 4.466761 6.072674 26 C 5.272201 2.374673 3.626906 2.358380 3.027362 27 C 6.424324 3.624283 2.348400 2.647389 3.678969 28 C 7.594813 4.078016 1.345045 4.032818 4.697684 29 C 7.846978 3.617381 2.353204 4.947128 5.168603 30 C 6.939118 2.343828 3.610488 4.798208 4.724297 31 C 5.620116 1.354266 4.069046 3.686928 3.689356 32 H 7.996634 6.922958 6.877085 4.785190 3.122313 33 H 6.812011 3.422403 5.067177 4.287440 2.135929 34 H 4.105826 4.781057 5.737000 0.978445 3.231267 35 H 2.846486 2.309101 6.227398 3.358103 4.120917 36 H 2.448809 7.266176 10.604680 6.048246 6.851034 37 H 4.422627 8.735078 11.362970 6.579883 7.270904 38 H 6.769824 10.806981 12.678817 7.983387 8.762543 39 H 7.123507 9.747538 9.742876 5.789936 7.410856 40 H 4.928032 7.376825 7.956295 3.616230 5.576712 41 H 6.557430 4.513855 2.589082 2.248194 3.796272 42 H 8.880104 4.504710 2.598219 5.991418 6.138414 43 H 7.384506 2.556108 4.510190 5.768170 5.451553 44 H 4.183819 2.299619 6.153419 3.361997 2.073730 45 H 3.508744 3.829391 6.777653 2.726911 2.042690 46 H 4.196210 4.669844 5.463861 2.629139 5.184585 47 H 3.444692 4.413025 6.563388 3.945101 5.961835 48 H 4.600512 3.491909 4.871977 3.362796 5.266950 6 7 8 9 10 6 N 0.000000 7 N 2.265020 0.000000 8 N 4.404194 6.403290 0.000000 9 N 9.098398 11.172200 7.633059 0.000000 10 C 1.321668 1.358361 5.698119 9.851570 0.000000 11 C 2.204615 1.322136 5.643246 11.268188 2.085159 12 C 2.432841 3.603810 3.358652 10.014250 3.470764 13 C 3.302290 4.417138 2.964824 10.001612 4.293960 14 C 4.606013 5.901473 2.479219 10.053908 5.726355 15 C 5.740395 6.939857 3.184643 10.387591 6.785589 16 C 4.695581 6.424943 1.305036 8.894741 5.968862 17 C 6.012192 8.035571 2.306216 7.760664 7.328952 18 C 5.204791 7.340865 1.378831 6.862464 6.509455 19 C 8.168571 10.304720 6.487754 1.163251 9.009635 20 C 5.575742 7.820238 2.463689 5.392974 6.793860 21 C 6.487123 8.745092 3.732156 4.833179 7.659731 22 C 7.202198 9.453493 4.878037 3.511286 8.262825 23 C 7.119025 9.325599 5.090891 2.592242 8.083129 24 C 6.296248 8.461096 4.254507 3.509450 7.262882 25 C 5.472101 7.669899 2.873847 4.832522 6.577431 26 C 4.043935 4.389808 4.424200 11.338538 4.675423 27 C 4.431385 4.510086 5.179748 11.508641 4.814709 28 C 5.520172 5.094603 6.530608 12.823068 5.669353 29 C 6.207108 5.550406 7.208245 13.912604 6.338561 30 C 5.937220 5.448087 6.690661 13.782224 6.232373 31 C 4.923250 4.887378 5.364680 12.561496 5.449881 32 H 2.099814 2.150257 6.313425 9.534008 1.081787 33 H 3.233130 2.148715 6.145035 12.221871 3.145069 34 H 3.243763 5.022881 1.906467 8.160810 4.379685 35 H 5.085226 6.142533 3.320585 10.945491 6.146059 36 H 6.884978 8.929388 3.350180 7.717117 8.185969 37 H 6.863992 9.078312 4.071753 5.637220 8.062746 38 H 8.033719 10.264648 5.835526 3.495212 9.062021 39 H 6.552868 8.599511 4.894871 3.492324 7.395718 40 H 5.065873 7.156547 2.529907 5.645786 6.148362 41 H 4.227347 4.578367 4.920877 10.703037 4.622923 42 H 7.156908 6.279673 8.281937 14.914995 7.167537 43 H 6.729659 6.115650 7.453726 14.694465 6.997284 44 H 3.259164 3.960835 4.078566 10.947779 4.116216 45 H 2.515467 4.187172 2.742635 9.190718 3.745221 46 H 5.642342 6.969063 3.006192 9.667733 6.670224 47 H 6.635656 7.928362 3.486637 10.577746 7.743643 48 H 6.091717 6.955566 4.189418 11.349328 6.995608 11 12 13 14 15 11 C 0.000000 12 C 2.524717 0.000000 13 C 3.384653 1.554149 0.000000 14 C 4.798761 2.544542 1.566108 0.000000 15 C 5.896393 3.919231 2.563923 1.534472 0.000000 16 C 5.448590 2.968243 2.522568 1.504602 2.482199 17 C 7.216626 4.795962 4.821516 3.915554 4.668616 18 C 6.655632 4.377784 4.268533 3.672251 4.354171 19 C 10.312530 8.939636 8.919613 8.923179 9.285891 20 C 7.354078 5.349349 5.278290 4.935847 5.492242 21 C 8.342711 6.392720 6.523876 6.146834 6.780485 22 C 9.211410 7.467803 7.589114 7.346045 7.900642 23 C 9.202397 7.653779 7.621441 7.546377 7.954833 24 C 8.315731 6.809038 6.590112 6.603931 6.896816 25 C 7.349277 5.614492 5.335979 5.241892 5.584061 26 C 3.317273 2.517702 1.524263 2.538085 2.999215 27 C 3.745375 3.590251 2.533532 3.618705 3.657381 28 C 4.412977 4.730413 3.808458 4.767633 4.651843 29 C 4.718358 5.087900 4.353562 5.127320 5.098050 30 C 4.379245 4.395128 3.851080 4.429735 4.646108 31 C 3.681655 3.108192 2.564139 3.134024 3.627286 32 H 3.129860 4.457201 5.219705 6.628618 7.635437 33 H 1.080945 2.860135 3.588863 4.877375 5.921084 34 H 4.383438 2.662117 1.922460 2.470704 3.065862 35 H 4.919763 2.739077 2.169499 1.093261 2.153969 36 H 8.140176 5.757646 5.882095 4.951538 5.665303 37 H 8.594853 6.550925 6.817409 6.311400 7.052864 38 H 10.049031 8.329355 8.550746 8.275756 8.877314 39 H 8.558133 7.263332 6.930239 7.080762 7.242156 40 H 6.801712 5.128537 4.620281 4.620707 4.816412 41 H 4.035716 3.834310 2.725598 3.855328 3.802897 42 H 5.551889 6.136030 5.437452 6.178075 6.061829 43 H 5.023662 5.074329 4.700819 5.107688 5.363422 44 H 2.725442 1.091095 2.190725 2.820710 4.231363 45 H 3.301833 1.091040 2.176584 2.726326 4.173486 46 H 6.076760 4.226937 2.788650 2.170647 1.092447 47 H 6.848420 4.711341 3.514950 2.171431 1.093012 48 H 5.881776 4.241635 2.830715 2.174687 1.092698 16 17 18 19 20 16 C 0.000000 17 C 2.433104 0.000000 18 C 2.230324 1.371731 0.000000 19 C 7.741357 6.610487 5.699227 0.000000 20 C 3.598221 2.535643 1.469578 4.229726 0.000000 21 C 4.722304 3.029123 2.502663 3.717520 1.403229 22 C 5.979464 4.406729 3.774455 2.452021 2.425015 23 C 6.328681 5.206422 4.270238 1.428995 2.800732 24 C 5.547735 4.944092 3.765125 2.452341 2.425478 25 C 4.164290 3.763402 2.487296 3.718301 1.402657 26 C 3.865145 6.250143 5.755403 10.285450 6.760635 27 C 4.869284 7.236074 6.549857 10.520851 7.365685 28 C 6.125123 8.529628 7.903650 11.856455 8.746435 29 C 6.580292 8.994654 8.554413 12.906579 9.546992 30 C 5.878980 8.228617 7.968967 12.725101 9.096019 31 C 4.537853 6.867202 6.616201 11.483333 7.766901 32 H 6.750191 7.921121 7.013448 8.787299 7.084577 33 H 5.733342 7.637541 7.210982 11.236539 8.058220 34 H 2.425233 4.179376 3.161542 7.099256 3.773960 35 H 2.118902 4.264093 4.332144 9.801154 5.701668 36 H 3.491830 1.080567 2.215505 6.606261 2.940008 37 H 4.827342 2.742820 2.729346 4.582913 2.163315 38 H 6.865968 5.069833 4.648010 2.675194 3.408105 39 H 6.190250 5.882729 4.634464 2.676103 3.408677 40 H 3.788334 4.034482 2.688635 4.592267 2.152800 41 H 4.882923 7.129195 6.268454 9.758020 6.898934 42 H 7.644613 10.061273 9.631130 13.924972 10.617809 43 H 6.527469 8.793338 8.673692 13.619379 9.874636 44 H 3.390023 5.158289 5.009006 9.857415 6.119594 45 H 2.547853 3.929363 3.525192 8.101370 4.462760 46 H 2.768162 4.792296 4.197385 8.603262 5.102400 47 H 2.692020 4.475999 4.405494 9.466322 5.600900 48 H 3.436903 5.703233 5.409659 10.263696 6.538863 21 22 23 24 25 21 C 0.000000 22 C 1.385355 0.000000 23 C 2.411650 1.402782 0.000000 24 C 2.790887 2.428673 1.401912 0.000000 25 C 2.415883 2.790481 2.411461 1.386310 0.000000 26 C 8.032998 9.073293 9.026771 7.919002 6.709749 27 C 8.698591 9.606348 9.360076 8.137727 7.053154 28 C 10.082131 10.990106 10.719853 9.476076 8.416060 29 C 10.845120 11.851967 11.708216 10.520143 9.379818 30 C 10.327588 11.433537 11.452690 10.360141 9.131869 31 C 8.972825 10.102428 10.182756 9.142500 7.882691 32 H 7.857286 8.290241 8.004990 7.240687 6.749959 33 H 9.074018 10.027756 10.076448 9.172937 8.126264 34 H 5.107512 6.002027 5.846134 4.726663 3.532325 35 H 6.800353 8.070804 8.401568 7.547354 6.172829 36 H 2.933214 4.253188 5.274423 5.287060 4.289826 37 H 1.084987 2.133104 3.389679 3.875639 3.404297 38 H 2.147096 1.084580 2.159741 3.411157 3.875034 39 H 3.875581 3.411422 2.159052 1.084701 2.148308 40 H 3.397972 3.874650 3.394688 2.142619 1.084192 41 H 8.250956 9.044893 8.667068 7.391415 6.406913 42 H 11.922773 12.918740 12.746348 11.537822 10.419276 43 H 11.059046 12.216630 12.318878 11.272831 10.012557 44 H 7.083063 8.235593 8.543346 7.767142 6.536335 45 H 5.404443 6.501388 6.795874 6.076447 4.888970 46 H 6.457191 7.449715 7.334648 6.181107 4.947461 47 H 6.795062 7.957240 8.119589 7.158911 5.843306 48 H 7.842186 8.949408 8.954874 7.845482 6.560447 26 27 28 29 30 26 C 0.000000 27 C 1.395933 0.000000 28 C 2.409946 1.386486 0.000000 29 C 2.829413 2.430639 1.386389 0.000000 30 C 2.445939 2.787373 2.382751 1.391411 0.000000 31 C 1.396741 2.381081 2.724040 2.396964 1.385804 32 H 5.647393 5.650894 6.480382 7.238967 7.236506 33 H 3.158113 3.678378 4.091765 4.089725 3.616334 34 H 3.194386 3.609173 4.994238 5.877714 5.634780 35 H 2.766460 4.040524 4.999788 5.061217 4.112347 36 H 7.305326 8.312892 9.601184 10.035954 9.225709 37 H 8.337113 9.143919 10.514152 11.163251 10.521235 38 H 10.051037 10.630327 12.016040 12.847763 12.382593 39 H 8.141131 8.174924 9.459277 10.595911 10.577817 40 H 5.892075 6.117372 7.458150 8.472235 8.317403 41 H 2.148088 1.082838 2.147875 3.405805 3.870111 42 H 3.913395 3.407402 2.149416 1.084168 2.164466 43 H 3.413311 3.871261 3.380494 2.164329 1.084408 44 H 2.740175 3.992775 4.930451 4.985005 4.046999 45 H 3.461334 4.494555 5.719088 6.139697 5.430511 46 H 3.326177 3.647347 4.729530 5.441788 5.231379 47 H 4.008269 4.719031 5.632881 5.961639 5.415371 48 H 2.667456 3.183481 3.921730 4.237603 3.857638 31 32 33 34 35 31 C 0.000000 32 H 6.489995 0.000000 33 H 3.112989 4.160896 0.000000 34 H 4.434154 5.010877 4.960447 0.000000 35 H 2.842040 7.122744 4.795409 3.474915 0.000000 36 H 7.866407 8.727813 8.566475 5.222759 5.207608 37 H 9.143335 8.327598 9.260385 5.637896 6.811765 38 H 11.035529 9.046588 10.868637 7.026618 8.937612 39 H 9.437369 7.283662 9.440253 5.013121 8.086655 40 H 7.127721 6.390221 7.539756 2.743613 5.635190 41 H 3.370010 5.316786 4.237200 3.169702 4.517830 42 H 3.390750 8.025111 4.857262 6.931900 6.068131 43 H 2.136784 8.021649 4.121323 6.556525 4.587821 44 H 2.800803 5.153036 2.686524 3.645279 2.569599 45 H 4.100714 4.593856 3.790745 2.560062 3.015308 46 H 4.258284 7.413038 6.254450 2.646179 3.062952 47 H 4.438914 8.589967 6.842154 3.875145 2.511453 48 H 3.077157 7.890215 5.745540 3.740768 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.316129 0.000000 38 H 4.713443 2.456718 0.000000 39 H 6.300368 4.960303 4.307074 0.000000 40 H 4.761640 4.301400 4.959213 2.472035 0.000000 41 H 8.206614 8.807425 10.091416 7.326454 5.424162 42 H 11.098575 12.246530 13.919748 11.572337 9.491532 43 H 9.741615 11.169368 13.133935 11.542764 9.240434 44 H 6.053616 7.100012 9.042877 8.278882 6.096044 45 H 4.839188 5.512035 7.320884 6.646012 4.578695 46 H 5.800324 6.887146 8.473100 6.411625 4.072784 47 H 5.362358 6.973360 8.883718 7.581987 5.190925 48 H 6.697058 8.116784 9.936715 8.114536 5.726729 41 42 43 44 45 41 H 0.000000 42 H 4.291451 0.000000 43 H 4.954085 2.521854 0.000000 44 H 4.481946 5.984759 4.523966 0.000000 45 H 4.575411 7.198940 6.079371 1.771771 0.000000 46 H 3.479131 6.396435 6.070178 4.772792 4.407038 47 H 4.880801 6.875344 6.000658 4.915386 4.818046 48 H 3.540378 5.134166 4.559146 4.419468 4.733740 46 47 48 46 H 0.000000 47 H 1.775354 0.000000 48 H 1.775087 1.770666 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294888 0.0725705 0.0656069 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3452911950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.002284 -0.006107 0.010785 Rot= 1.000000 0.000315 -0.000090 -0.000089 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2845 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 1520. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20792784 A.U. after 10 cycles NFock= 10 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 -0.000085075 -0.000135186 -0.000057742 2 9 -0.000453646 -0.000160519 0.000051253 3 9 -0.000423467 0.000166394 0.000205803 4 8 -0.000800518 -0.000360552 0.000594770 5 7 -0.001351064 -0.000939244 -0.000357597 6 7 0.000149626 0.000874114 -0.000781418 7 7 -0.000313037 -0.000810586 0.000470003 8 7 -0.000121932 -0.000145555 -0.000184452 9 7 -0.000331271 0.000125760 -0.000101291 10 6 0.001452645 0.000245276 0.000625212 11 6 -0.000234620 0.000370567 0.000021812 12 6 0.000252177 0.000348978 0.000250237 13 6 0.000428754 -0.000013791 0.000080478 14 6 0.000396837 -0.000017907 0.000124264 15 6 -0.000130585 -0.000021834 0.000016424 16 6 0.000047141 -0.000128597 0.000151785 17 6 -0.000042588 0.000218121 0.000239357 18 6 -0.000008573 -0.000130721 -0.000286607 19 6 0.000536017 -0.000209934 0.000090805 20 6 0.000054184 -0.000011075 -0.000011696 21 6 0.000133337 -0.000096640 -0.000055104 22 6 -0.000102418 0.000084170 -0.000315081 23 6 -0.000029080 -0.000020158 0.000125128 24 6 -0.000314069 0.000127617 0.000054492 25 6 -0.000016128 -0.000013020 0.000053598 26 6 0.000089872 0.000198185 -0.000219688 27 6 -0.000061019 -0.000140777 -0.000086618 28 6 0.000448391 -0.000161624 -0.000408594 29 6 -0.000020684 0.000023554 0.000047770 30 6 0.000013957 -0.000043846 0.000070899 31 6 0.000328305 0.000033525 -0.000231305 32 1 0.000129730 0.000040021 0.000049268 33 1 -0.000068271 -0.000083407 -0.000109413 34 1 0.000454370 0.000403250 -0.000255051 35 1 -0.000101677 0.000264894 -0.000123271 36 1 0.000007491 0.000013222 0.000020118 37 1 -0.000048559 0.000053407 -0.000000345 38 1 0.000063634 -0.000036943 0.000049069 39 1 0.000049772 -0.000021566 0.000043106 40 1 -0.000038612 0.000030236 -0.000006157 41 1 -0.000057851 0.000120811 0.000046659 42 1 0.000053333 -0.000029890 0.000007682 43 1 -0.000046439 0.000007311 0.000029778 44 1 0.000047922 -0.000079540 -0.000046645 45 1 -0.000002809 0.000052863 0.000123526 46 1 0.000006299 0.000048415 -0.000011055 47 1 0.000000170 -0.000032823 0.000013868 48 1 0.000060026 -0.000004958 -0.000008036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452645 RMS 0.000296540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133041 RMS 0.000197037 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= 1.01D-06 DEPred=-3.79D-05 R=-2.67D-02 Trust test=-2.67D-02 RLast= 8.85D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00313 0.00578 0.00768 0.00813 Eigenvalues --- 0.01094 0.01168 0.01299 0.01486 0.01667 Eigenvalues --- 0.01699 0.01706 0.01790 0.01802 0.01990 Eigenvalues --- 0.02063 0.02069 0.02131 0.02138 0.02160 Eigenvalues --- 0.02171 0.02173 0.02174 0.02197 0.02204 Eigenvalues --- 0.02209 0.02222 0.02228 0.02239 0.02244 Eigenvalues --- 0.02253 0.02257 0.02261 0.02367 0.02465 Eigenvalues --- 0.02515 0.02539 0.02584 0.04206 0.04492 Eigenvalues --- 0.04987 0.05371 0.05467 0.05576 0.05616 Eigenvalues --- 0.05900 0.06644 0.07223 0.09610 0.12717 Eigenvalues --- 0.15697 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16018 0.16332 0.16473 Eigenvalues --- 0.17355 0.18731 0.20743 0.21970 0.22014 Eigenvalues --- 0.22374 0.22961 0.23079 0.23527 0.23661 Eigenvalues --- 0.23831 0.24037 0.24571 0.24895 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25025 0.25182 Eigenvalues --- 0.26119 0.27211 0.28036 0.29035 0.29397 Eigenvalues --- 0.30401 0.31701 0.33240 0.34374 0.34432 Eigenvalues --- 0.34494 0.34570 0.34604 0.34769 0.35328 Eigenvalues --- 0.35347 0.35414 0.35450 0.35453 0.35492 Eigenvalues --- 0.35500 0.35681 0.35809 0.35834 0.35948 Eigenvalues --- 0.36703 0.39112 0.40964 0.41618 0.42348 Eigenvalues --- 0.42879 0.43029 0.44914 0.45304 0.45374 Eigenvalues --- 0.46621 0.46636 0.46883 0.46966 0.47445 Eigenvalues --- 0.47676 0.47994 0.48093 0.49064 0.51941 Eigenvalues --- 0.52479 0.53593 0.54132 0.56533 0.59196 Eigenvalues --- 0.62821 0.64130 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.99899077D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50395 1.06543 -0.10654 -0.10755 -0.16888 RFO-DIIS coefs: -0.18640 Iteration 1 RMS(Cart)= 0.01756634 RMS(Int)= 0.00005409 Iteration 2 RMS(Cart)= 0.00010123 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28334 0.00009 0.00099 -0.00057 0.00042 3.28376 R2 3.24040 0.00001 -0.00013 0.00034 0.00021 3.24062 R3 2.55919 0.00035 0.00015 0.00045 0.00060 2.55979 R4 2.54177 -0.00049 -0.00040 -0.00058 -0.00098 2.54079 R5 2.65381 -0.00023 -0.00032 -0.00041 -0.00073 2.65308 R6 1.84899 -0.00049 -0.00087 -0.00007 -0.00094 1.84806 R7 2.55156 0.00056 0.00058 -0.00014 0.00044 2.55199 R8 2.54286 -0.00006 0.00002 0.00027 0.00029 2.54315 R9 2.73367 -0.00036 -0.00002 -0.00107 -0.00109 2.73257 R10 2.49759 0.00014 -0.00002 0.00011 0.00009 2.49768 R11 2.56693 -0.00025 0.00004 -0.00035 -0.00031 2.56662 R12 2.49848 0.00048 0.00037 -0.00047 -0.00011 2.49837 R13 2.46616 -0.00029 -0.00027 -0.00021 -0.00047 2.46569 R14 2.60561 -0.00014 0.00015 -0.00049 -0.00034 2.60527 R15 2.19823 -0.00034 0.00004 -0.00029 -0.00025 2.19798 R16 2.04428 0.00014 0.00016 -0.00001 0.00015 2.04443 R17 2.04269 0.00009 -0.00001 0.00021 0.00020 2.04289 R18 2.93692 0.00016 0.00071 -0.00073 -0.00002 2.93690 R19 2.06187 -0.00007 -0.00025 0.00037 0.00012 2.06199 R20 2.06177 0.00010 -0.00015 0.00057 0.00042 2.06219 R21 2.95951 0.00002 0.00097 -0.00153 -0.00057 2.95895 R22 2.88044 0.00046 0.00065 0.00026 0.00091 2.88135 R23 2.89973 0.00000 -0.00010 0.00013 0.00003 2.89977 R24 2.84329 -0.00007 0.00047 -0.00112 -0.00065 2.84263 R25 2.06596 0.00026 -0.00001 0.00050 0.00049 2.06645 R26 2.06443 -0.00002 -0.00002 -0.00002 -0.00004 2.06438 R27 2.06549 0.00002 -0.00014 0.00025 0.00011 2.06560 R28 2.06490 0.00001 0.00010 -0.00014 -0.00005 2.06485 R29 2.59220 0.00008 -0.00002 0.00020 0.00017 2.59237 R30 2.04198 0.00001 0.00008 -0.00010 -0.00002 2.04196 R31 2.77710 -0.00008 -0.00001 -0.00015 -0.00016 2.77694 R32 2.70041 0.00017 -0.00022 0.00063 0.00041 2.70082 R33 2.65172 -0.00013 0.00025 -0.00060 -0.00036 2.65136 R34 2.65064 -0.00017 0.00039 -0.00084 -0.00046 2.65018 R35 2.61794 -0.00007 -0.00019 0.00013 -0.00007 2.61788 R36 2.05033 0.00006 -0.00000 0.00016 0.00016 2.05049 R37 2.65087 -0.00006 0.00038 -0.00062 -0.00024 2.65063 R38 2.04956 0.00004 0.00006 0.00002 0.00008 2.04964 R39 2.64923 -0.00011 0.00019 -0.00046 -0.00027 2.64896 R40 2.61975 -0.00007 -0.00025 0.00021 -0.00004 2.61971 R41 2.04979 0.00003 0.00011 -0.00006 0.00005 2.04984 R42 2.04883 0.00000 -0.00002 0.00006 0.00003 2.04886 R43 2.63793 0.00005 0.00021 -0.00022 -0.00001 2.63792 R44 2.63946 0.00005 -0.00009 0.00011 0.00002 2.63948 R45 2.62008 0.00014 0.00018 0.00003 0.00021 2.62029 R46 2.04627 -0.00009 -0.00004 -0.00011 -0.00015 2.04611 R47 2.61990 -0.00005 0.00019 -0.00024 -0.00004 2.61985 R48 2.62939 0.00001 -0.00018 0.00020 0.00002 2.62940 R49 2.04878 -0.00001 0.00007 -0.00010 -0.00003 2.04875 R50 2.61879 -0.00010 0.00000 -0.00018 -0.00018 2.61861 R51 2.04923 0.00003 -0.00001 0.00007 0.00006 2.04929 A1 1.56423 -0.00005 0.00024 -0.00058 -0.00033 1.56390 A2 1.85340 0.00044 0.00038 0.00254 0.00291 1.85631 A3 1.91509 -0.00071 -0.00114 -0.00023 -0.00137 1.91372 A4 2.10916 0.00057 -0.00013 0.00094 0.00080 2.10997 A5 2.25838 0.00014 0.00123 -0.00064 0.00059 2.25897 A6 1.78472 0.00109 0.00200 0.00017 0.00217 1.78690 A7 1.78249 0.00085 0.00150 0.00030 0.00180 1.78429 A8 1.96134 -0.00005 -0.00014 -0.00016 -0.00030 1.96104 A9 2.01356 -0.00113 -0.00215 -0.00022 -0.00237 2.01119 A10 2.11977 0.00061 0.00117 0.00018 0.00135 2.12112 A11 2.14982 0.00053 0.00098 0.00006 0.00103 2.15085 A12 1.92890 -0.00010 -0.00021 -0.00001 -0.00022 1.92868 A13 2.14620 -0.00003 -0.00043 0.00037 -0.00007 2.14613 A14 2.20797 0.00013 0.00065 -0.00032 0.00033 2.20831 A15 1.96940 -0.00022 -0.00084 0.00033 -0.00051 1.96889 A16 1.89889 0.00006 0.00079 -0.00079 0.00000 1.89889 A17 1.85648 0.00007 0.00012 0.00032 0.00043 1.85692 A18 1.93038 -0.00001 -0.00016 -0.00084 -0.00101 1.92938 A19 1.91105 0.00015 0.00054 0.00030 0.00084 1.91189 A20 1.89495 -0.00003 -0.00043 0.00075 0.00033 1.89528 A21 1.91687 -0.00027 0.00046 -0.00030 0.00016 1.91703 A22 1.92604 0.00019 0.00040 -0.00063 -0.00024 1.92579 A23 1.87110 0.00021 -0.00015 0.00133 0.00119 1.87229 A24 1.90715 0.00020 0.00048 -0.00088 -0.00041 1.90674 A25 1.91529 0.00017 -0.00034 0.00043 0.00008 1.91537 A26 1.92720 -0.00051 -0.00085 0.00009 -0.00076 1.92645 A27 1.94714 0.00003 -0.00044 0.00074 0.00030 1.94743 A28 1.92777 0.00047 0.00198 -0.00210 -0.00012 1.92765 A29 1.88515 -0.00030 -0.00062 -0.00022 -0.00084 1.88431 A30 1.91148 -0.00040 0.00049 -0.00126 -0.00078 1.91070 A31 1.90160 0.00013 -0.00068 0.00143 0.00075 1.90234 A32 1.88946 0.00007 -0.00079 0.00152 0.00073 1.89019 A33 1.92526 -0.00005 -0.00011 -0.00055 -0.00066 1.92460 A34 1.92576 0.00003 -0.00013 0.00060 0.00047 1.92623 A35 1.93059 0.00001 0.00004 0.00014 0.00017 1.93076 A36 1.89634 0.00001 0.00017 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2.09900 0.00004 -0.00010 0.00049 0.00040 2.09940 A56 2.09399 -0.00012 0.00020 -0.00099 -0.00079 2.09320 A57 2.09382 0.00013 -0.00012 0.00050 0.00038 2.09421 A58 2.09534 0.00005 -0.00018 0.00058 0.00040 2.09573 A59 2.09402 -0.00017 0.00030 -0.00108 -0.00078 2.09324 A60 2.08978 0.00012 -0.00020 0.00080 0.00060 2.09038 A61 2.09398 -0.00012 0.00022 -0.00098 -0.00076 2.09322 A62 2.09942 0.00000 -0.00002 0.00018 0.00016 2.09958 A63 2.10904 -0.00002 -0.00004 -0.00007 -0.00012 2.10893 A64 2.08338 -0.00004 0.00000 -0.00046 -0.00046 2.08292 A65 2.09073 0.00006 0.00004 0.00054 0.00057 2.09131 A66 2.09956 0.00020 0.00045 -0.00011 0.00034 2.09990 A67 2.14157 -0.00013 -0.00015 -0.00013 -0.00028 2.14130 A68 2.04195 -0.00008 -0.00026 0.00022 -0.00004 2.04190 A69 2.09482 0.00003 0.00022 -0.00009 0.00012 2.09494 A70 2.08736 -0.00008 -0.00017 -0.00027 -0.00045 2.08692 A71 2.10100 0.00005 -0.00004 0.00037 0.00033 2.10133 A72 2.06938 0.00011 0.00023 0.00021 0.00043 2.06981 A73 2.07640 -0.00006 0.00007 -0.00024 -0.00018 2.07623 A74 2.13741 -0.00006 -0.00029 0.00004 -0.00026 2.13715 A75 2.06188 0.00003 0.00018 -0.00002 0.00016 2.06204 A76 2.10187 -0.00008 -0.00030 -0.00021 -0.00051 2.10135 A77 2.11943 0.00005 0.00012 0.00023 0.00035 2.11979 A78 2.08268 0.00002 -0.00008 0.00008 0.00000 2.08268 A79 2.11887 0.00004 0.00012 0.00021 0.00033 2.11920 A80 2.08164 -0.00006 -0.00004 -0.00029 -0.00033 2.08131 A81 2.08301 0.00001 -0.00001 0.00015 0.00013 2.08314 A82 2.05253 -0.00006 -0.00022 0.00008 -0.00014 2.05238 A83 2.14764 0.00005 0.00024 -0.00023 0.00002 2.14766 A84 3.14473 -0.00031 -0.00286 -0.00494 -0.00780 3.13693 A85 3.14123 0.00007 0.00220 -0.00248 -0.00028 3.14095 D1 -0.00069 0.00013 0.00291 -0.00175 0.00116 0.00046 D2 3.11373 0.00003 0.00032 0.00159 0.00191 3.11564 D3 0.00946 -0.00016 -0.00284 0.00058 -0.00226 0.00719 D4 -3.11198 -0.00003 -0.00066 0.00078 0.00012 -3.11186 D5 1.27811 -0.00021 -0.00768 -0.00067 -0.00835 1.26976 D6 -0.82552 -0.00041 -0.00881 0.00102 -0.00779 -0.83331 D7 -2.92507 -0.00003 -0.00792 0.00045 -0.00746 -2.93253 D8 0.00306 -0.00004 -0.00046 0.00006 -0.00040 0.00266 D9 3.11221 -0.00000 -0.00179 0.00194 0.00015 3.11237 D10 -0.00455 0.00007 0.00038 0.00098 0.00136 -0.00319 D11 -3.13131 -0.00004 0.00017 -0.00195 -0.00178 -3.13309 D12 -3.11010 0.00003 0.00188 -0.00114 0.00074 -3.10935 D13 0.04633 -0.00008 0.00168 -0.00408 -0.00239 0.04393 D14 -1.56796 -0.00007 -0.00301 0.00127 -0.00175 -1.56970 D15 2.56602 0.00005 -0.00280 0.00269 -0.00011 2.56591 D16 0.52773 0.00002 -0.00277 0.00204 -0.00072 0.52700 D17 1.53411 -0.00005 -0.00469 0.00357 -0.00111 1.53300 D18 -0.61510 0.00008 -0.00448 0.00500 0.00052 -0.61457 D19 -2.65339 0.00005 -0.00444 0.00435 -0.00009 -2.65348 D20 -0.00071 -0.00001 0.00043 -0.00110 -0.00067 -0.00138 D21 3.13330 0.00001 -0.00018 0.00041 0.00023 3.13354 D22 -0.00189 0.00005 -0.00022 0.00167 0.00145 -0.00044 D23 -3.13576 0.00003 0.00040 0.00012 0.00053 -3.13523 D24 0.00377 -0.00006 -0.00010 -0.00152 -0.00162 0.00215 D25 3.12988 0.00005 0.00011 0.00155 0.00165 3.13154 D26 -0.00834 -0.00006 -0.00212 0.00241 0.00030 -0.00804 D27 -3.12246 0.00004 0.00057 -0.00103 -0.00047 -3.12293 D28 0.01603 -0.00006 -0.00014 -0.00198 -0.00212 0.01391 D29 -3.13952 -0.00004 -0.00026 -0.00137 -0.00163 -3.14116 D30 0.91048 0.00009 0.00517 0.00231 0.00748 0.91796 D31 3.02551 0.00028 0.00624 0.00078 0.00702 3.03253 D32 -1.14221 -0.00011 0.00528 0.00061 0.00589 -1.13632 D33 3.04209 -0.00000 0.00548 0.00090 0.00638 3.04847 D34 -1.12608 0.00018 0.00655 -0.00063 0.00593 -1.12015 D35 0.98940 -0.00021 0.00559 -0.00080 0.00479 0.99419 D36 -1.15356 0.00005 0.00519 0.00150 0.00669 -1.14686 D37 0.96147 0.00024 0.00626 -0.00002 0.00624 0.96770 D38 3.07694 -0.00015 0.00530 -0.00020 0.00510 3.08204 D39 -1.05522 -0.00010 -0.00498 0.00059 -0.00439 -1.05961 D40 1.07516 -0.00027 -0.00328 -0.00199 -0.00526 1.06990 D41 3.13850 -0.00009 -0.00347 -0.00148 -0.00495 3.13355 D42 3.11852 -0.00002 -0.00609 0.00192 -0.00417 3.11435 D43 -1.03429 -0.00018 -0.00440 -0.00065 -0.00505 -1.03934 D44 1.02905 -0.00000 -0.00459 -0.00014 -0.00473 1.02432 D45 1.01029 -0.00004 -0.00544 0.00190 -0.00354 1.00675 D46 3.14067 -0.00020 -0.00374 -0.00067 -0.00441 3.13626 D47 -1.07917 -0.00002 -0.00393 -0.00016 -0.00410 -1.08327 D48 -0.00185 -0.00008 -0.01065 -0.00232 -0.01296 -0.01482 D49 -3.12746 -0.00019 -0.01372 -0.00079 -0.01450 3.14122 D50 2.07917 -0.00018 -0.01037 -0.00166 -0.01203 2.06714 D51 -1.04644 -0.00029 -0.01344 -0.00013 -0.01357 -1.06002 D52 -2.10066 -0.00014 -0.01054 -0.00242 -0.01296 -2.11362 D53 1.05691 -0.00025 -0.01361 -0.00089 -0.01450 1.04241 D54 1.00865 0.00018 0.00207 -0.00400 -0.00193 1.00672 D55 3.10406 0.00018 0.00212 -0.00410 -0.00197 3.10208 D56 -1.08984 0.00023 0.00206 -0.00319 -0.00112 -1.09096 D57 -1.13109 -0.00015 -0.00048 -0.00095 -0.00143 -1.13252 D58 0.96432 -0.00015 -0.00043 -0.00105 -0.00148 0.96284 D59 3.05361 -0.00010 -0.00049 -0.00014 -0.00063 3.05298 D60 3.08838 -0.00008 0.00058 -0.00289 -0.00230 3.08607 D61 -1.09940 -0.00008 0.00064 -0.00299 -0.00235 -1.10175 D62 0.98989 -0.00003 0.00058 -0.00208 -0.00150 0.98839 D63 2.38430 -0.00012 -0.00326 -0.00401 -0.00727 2.37703 D64 -0.78724 -0.00023 -0.00615 -0.00028 -0.00642 -0.79366 D65 -1.74766 -0.00004 -0.00216 -0.00534 -0.00750 -1.75517 D66 1.36399 -0.00015 -0.00505 -0.00160 -0.00666 1.35733 D67 0.32360 -0.00007 -0.00317 -0.00346 -0.00662 0.31697 D68 -2.84794 -0.00018 -0.00606 0.00028 -0.00578 -2.85372 D69 -0.01623 0.00016 0.00232 0.00062 0.00294 -0.01329 D70 3.14041 0.00014 0.00245 -0.00002 0.00242 -3.14035 D71 3.10310 0.00001 -0.00009 0.00040 0.00031 3.10341 D72 -0.02345 -0.00001 0.00004 -0.00025 -0.00021 -0.02365 D73 2.86054 -0.00001 -0.00081 0.00102 0.00021 2.86075 D74 -0.28141 -0.00002 -0.00123 0.00087 -0.00036 -0.28177 D75 -0.29688 0.00002 -0.00093 0.00169 0.00076 -0.29612 D76 2.84435 0.00000 -0.00135 0.00154 0.00019 2.84454 D77 3.13113 -0.00002 -0.00065 -0.00022 -0.00088 3.13025 D78 -0.02946 -0.00003 -0.00043 -0.00078 -0.00121 -0.03067 D79 -0.01011 -0.00001 -0.00024 -0.00008 -0.00031 -0.01042 D80 3.11249 -0.00001 -0.00002 -0.00063 -0.00065 3.11184 D81 -3.13427 0.00002 0.00057 0.00030 0.00088 -3.13339 D82 -0.00140 0.00002 0.00039 0.00068 0.00107 -0.00033 D83 0.00697 0.00001 0.00016 0.00016 0.00032 0.00729 D84 3.13984 0.00000 -0.00002 0.00054 0.00051 3.14035 D85 0.00641 0.00000 0.00014 -0.00016 -0.00002 0.00639 D86 3.13819 0.00000 0.00024 -0.00023 0.00001 3.13820 D87 -3.11644 0.00001 -0.00008 0.00040 0.00032 -3.11612 D88 0.01535 0.00001 0.00002 0.00032 0.00034 0.01569 D89 3.13824 0.00001 0.00027 0.00026 0.00053 3.13877 D90 0.00053 0.00001 0.00003 0.00031 0.00035 0.00088 D91 0.00642 0.00001 0.00017 0.00033 0.00050 0.00693 D92 -3.13128 0.00000 -0.00007 0.00038 0.00031 -3.13096 D93 -3.14132 -0.00001 -0.00035 -0.00018 -0.00053 3.14134 D94 0.00392 -0.00001 -0.00013 -0.00047 -0.00060 0.00332 D95 -0.00362 -0.00001 -0.00011 -0.00023 -0.00034 -0.00396 D96 -3.14157 -0.00000 0.00010 -0.00052 -0.00041 3.14120 D97 -0.00020 0.00000 0.00001 -0.00001 0.00001 -0.00020 D98 -3.13303 0.00000 0.00020 -0.00038 -0.00018 -3.13322 D99 3.13774 -0.00000 -0.00020 0.00028 0.00007 3.13781 D100 0.00491 0.00000 -0.00002 -0.00010 -0.00012 0.00479 D101 -3.12702 -0.00003 -0.00105 0.00041 -0.00064 -3.12766 D102 0.01582 -0.00009 -0.00166 -0.00053 -0.00219 0.01364 D103 -0.00052 0.00007 0.00185 -0.00104 0.00082 0.00029 D104 -3.14086 0.00001 0.00124 -0.00198 -0.00074 3.14159 D105 -0.00992 -0.00015 -0.00083 -0.00159 -0.00242 -0.01234 D106 3.12735 0.00005 0.00092 -0.00009 0.00082 3.12817 D107 -3.13602 -0.00026 -0.00381 -0.00010 -0.00392 -3.13994 D108 0.00124 -0.00006 -0.00207 0.00139 -0.00067 0.00057 D109 3.14116 -0.00003 -0.00062 0.00034 -0.00028 3.14088 D110 -0.00068 -0.00003 -0.00041 0.00016 -0.00026 -0.00094 D111 -0.00170 0.00003 0.00000 0.00128 0.00128 -0.00041 D112 3.13965 0.00004 0.00020 0.00110 0.00131 3.14096 D113 -3.14065 -0.00003 -0.00073 0.00026 -0.00047 -3.14112 D114 0.00016 0.00002 0.00023 -0.00010 0.00013 0.00029 D115 0.00119 -0.00003 -0.00093 0.00044 -0.00049 0.00070 D116 -3.14119 0.00001 0.00003 0.00008 0.00011 -3.14108 D117 -0.00048 0.00005 0.00076 -0.00012 0.00064 0.00016 D118 3.14118 0.00009 0.00142 -0.00003 0.00138 -3.14062 D119 -3.14127 -0.00000 -0.00022 0.00025 0.00003 -3.14124 D120 0.00038 0.00004 0.00044 0.00034 0.00078 0.00116 D121 3.13659 0.00020 0.00249 0.00064 0.00313 3.13972 D122 -0.00075 0.00000 0.00077 -0.00083 -0.00006 -0.00081 D123 -0.00506 0.00015 0.00184 0.00056 0.00240 -0.00266 D124 3.14079 -0.00004 0.00012 -0.00091 -0.00079 3.14000 Item Value Threshold Converged? Maximum Force 0.001133 0.000002 NO RMS Force 0.000197 0.000001 NO Maximum Displacement 0.072886 0.000006 NO RMS Displacement 0.017567 0.000004 NO Predicted change in Energy=-2.969649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974166 7.955996 6.688751 2 9 0 -2.002474 10.814814 2.790334 3 9 0 2.385978 9.358745 -0.043475 4 8 0 1.076743 8.424066 4.473860 5 7 0 1.115845 11.199169 5.101180 6 7 0 2.113049 10.923069 5.968986 7 7 0 2.713310 12.607732 4.581991 8 7 0 -0.490703 7.384496 6.488523 9 7 0 3.777710 4.237979 11.980486 10 6 0 3.043823 11.793052 5.617246 11 6 0 1.491316 12.200433 4.284109 12 6 0 -0.111895 10.435324 5.113633 13 6 0 -0.059135 9.194736 4.179019 14 6 0 -1.359460 8.344833 4.375413 15 6 0 -1.380798 7.123189 3.447086 16 6 0 -1.479699 7.890921 5.804503 17 6 0 -2.188834 7.258196 8.044138 18 6 0 -0.865604 7.026635 7.766043 19 6 0 2.992856 4.711444 11.264469 20 6 0 0.125650 6.438759 8.677756 21 6 0 -0.108511 6.370538 10.059435 22 6 0 0.825333 5.802674 10.910657 23 6 0 2.024785 5.295128 10.389939 24 6 0 2.274348 5.365169 9.012343 25 6 0 1.330793 5.932370 8.169852 26 6 0 0.065064 9.647634 2.728396 27 6 0 1.182472 9.290277 1.971882 28 6 0 1.297250 9.719211 0.658304 29 6 0 0.332591 10.503561 0.044922 30 6 0 -0.786868 10.867208 0.786962 31 6 0 -0.899496 10.438520 2.099869 32 1 0 3.994008 11.844139 6.131998 33 1 0 0.851051 12.599185 3.509690 34 1 0 0.896555 7.983556 5.328183 35 1 0 -2.217240 8.982494 4.144362 36 1 0 -2.739254 7.040978 8.948271 37 1 0 -1.021058 6.780435 10.479698 38 1 0 0.636564 5.757403 11.977766 39 1 0 3.202094 4.972986 8.609709 40 1 0 1.519531 5.979942 7.103258 41 1 0 1.956069 8.677866 2.417822 42 1 0 0.456083 10.819946 -0.984658 43 1 0 -1.574097 11.478608 0.359798 44 1 0 -0.937161 11.091569 4.832733 45 1 0 -0.261625 10.109745 6.144378 46 1 0 -0.500996 6.499638 3.621801 47 1 0 -2.276249 6.523154 3.628533 48 1 0 -1.384906 7.435492 2.400001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930992 0.000000 3 F 8.719044 5.423018 0.000000 4 O 4.640549 4.246353 4.795210 0.000000 5 N 5.455890 3.900212 5.609623 2.845392 0.000000 6 N 5.933071 5.201257 6.218624 3.091010 1.350457 7 N 7.643590 5.353803 5.661978 4.493674 2.192146 8 N 2.556226 5.265846 7.405401 2.756168 4.365484 9 N 9.349542 12.693470 13.142861 9.009327 10.142413 10 C 7.217154 5.866301 6.196965 4.065317 2.082335 11 C 6.613477 4.044486 5.253912 3.803791 1.345776 12 C 4.101299 3.019275 5.830451 2.422257 1.446015 13 C 4.041119 2.886116 4.882103 1.403952 2.499742 14 C 2.847806 3.004455 5.880723 2.439478 3.847220 15 C 3.706856 3.800776 5.600922 2.964127 5.057950 16 C 1.737689 4.231744 7.162179 2.930912 4.263333 17 C 1.714860 6.347182 9.526315 4.976959 5.925636 18 C 2.543679 6.356135 8.774969 4.069888 5.332698 19 C 8.189607 11.576502 12.240723 7.972918 9.143297 20 C 3.983341 7.638096 9.470759 4.745393 6.036048 21 C 4.699699 8.728031 10.826848 6.067985 7.028443 22 C 6.074330 9.952773 11.622145 6.954657 7.934518 23 C 6.765244 10.219577 11.202659 6.759366 7.978398 24 C 6.297488 9.311456 9.897926 5.602582 7.118628 25 C 4.982108 7.993006 8.961708 4.464689 6.099354 26 C 5.270955 2.375049 3.626757 2.359504 3.023492 27 C 6.427036 3.624632 2.348357 2.649791 3.666171 28 C 7.597382 4.078489 1.344529 4.035405 4.686398 29 C 7.846350 3.617554 2.352619 4.949097 5.163633 30 C 6.934735 2.343916 3.609991 4.799501 4.726838 31 C 5.614715 1.354585 4.068682 3.687734 3.694328 32 H 7.998943 6.941472 6.848314 4.791321 3.124484 33 H 6.804257 3.441519 5.047913 4.290942 2.136119 34 H 4.102973 4.781325 5.741449 0.977949 3.231066 35 H 2.846147 2.288430 6.234514 3.357192 4.115654 36 H 2.449055 7.259812 10.606203 6.041119 6.852186 37 H 4.423557 8.738748 11.357497 6.570569 7.281485 38 H 6.770883 10.814381 12.670452 7.975804 8.782366 39 H 7.122824 9.750878 9.735427 5.790710 7.444970 40 H 4.926451 7.374403 7.952536 3.617117 5.604606 41 H 6.562709 4.513909 2.589672 2.250539 3.776686 42 H 8.879754 4.505008 2.597197 5.993404 6.133232 43 H 7.377305 2.555706 4.509839 5.769115 5.458441 44 H 4.174447 2.320103 6.150068 3.361573 2.073277 45 H 3.506117 3.844124 6.772246 2.724586 2.042676 46 H 4.200444 4.643976 5.472052 2.630339 5.185395 47 H 3.450372 4.381310 6.577278 3.945960 5.961553 48 H 4.603265 3.457394 4.887642 3.367177 5.264541 6 7 8 9 10 6 N 0.000000 7 N 2.263219 0.000000 8 N 4.423906 6.417380 0.000000 9 N 9.143285 11.221562 7.634237 0.000000 10 C 1.321715 1.358196 5.717286 9.904975 0.000000 11 C 2.203865 1.322080 5.655183 11.307630 2.086502 12 C 2.433084 3.603302 3.367695 10.034429 3.472118 13 C 3.302953 4.415584 2.965979 10.007682 4.295124 14 C 4.609240 5.899359 2.478350 10.054546 5.728984 15 C 5.745087 6.937574 3.179763 10.380441 6.789291 16 C 4.704127 6.428387 1.304784 8.895342 5.976950 17 C 6.020277 8.039590 2.306411 7.759910 7.337262 18 C 5.223407 7.354961 1.378648 6.862835 6.528375 19 C 8.209780 10.348190 6.487684 1.163119 9.057753 20 C 5.603233 7.843947 2.463138 5.393422 6.822822 21 C 6.510963 8.767420 3.731701 4.831248 7.685955 22 C 7.231651 9.482895 4.877436 3.508466 8.296175 23 C 7.157258 9.363787 5.090598 2.592325 8.126503 24 C 6.338634 8.501495 4.253569 3.512909 7.310024 25 C 5.510246 7.703543 2.872871 4.835214 6.617995 26 C 4.040098 4.383058 4.423712 11.342366 4.671325 27 C 4.416879 4.490172 5.179919 11.507959 4.797623 28 C 5.506191 5.073864 6.529865 12.821403 5.651764 29 C 6.200045 5.538985 7.205996 13.913449 6.329642 30 C 5.938519 5.448203 6.687660 13.786843 6.234021 31 C 4.927502 4.890683 5.362319 12.567798 5.454948 32 H 2.100703 2.150764 6.334680 9.597149 1.081865 33 H 3.232668 2.148932 6.153595 12.256814 3.146410 34 H 3.245184 5.023983 1.905190 8.159874 4.382531 35 H 5.083944 6.135487 3.321087 10.947817 6.143892 36 H 6.891416 8.932167 3.350275 7.715047 8.192797 37 H 6.879721 9.093176 4.071320 5.634236 8.080410 38 H 8.060369 10.292588 5.835234 3.489335 9.092863 39 H 6.600222 8.645854 4.894034 3.497671 7.449375 40 H 5.106206 7.190932 2.528184 5.649882 6.190634 41 H 4.204325 4.549824 4.922409 10.699323 4.596076 42 H 7.149079 6.267284 8.279321 14.914773 7.157407 43 H 6.735477 6.122393 7.449615 14.700644 7.004628 44 H 3.259332 3.960753 4.084526 10.967775 4.117739 45 H 2.516214 4.187031 2.756428 9.211625 3.746648 46 H 5.648826 6.968682 3.000196 9.658677 6.675909 47 H 6.641002 7.926341 3.479889 10.565395 7.747901 48 H 6.093975 6.950433 4.185476 11.342944 6.996616 11 12 13 14 15 11 C 0.000000 12 C 2.524679 0.000000 13 C 3.383660 1.554138 0.000000 14 C 4.795926 2.543922 1.565807 0.000000 15 C 5.893051 3.918894 2.563947 1.534490 0.000000 16 C 5.450726 2.970214 2.521930 1.504257 2.481251 17 C 7.218519 4.795380 4.819227 3.915122 4.669479 18 C 6.666867 4.384349 4.268231 3.671227 4.350647 19 C 10.347222 8.957403 8.922901 8.922066 9.276682 20 C 7.373335 5.360217 5.279033 4.934452 5.486140 21 C 8.360713 6.401832 6.523636 6.145797 6.775570 22 C 9.235042 7.479661 7.589685 7.344747 7.894027 23 C 9.233038 7.669838 7.623988 7.545087 7.946258 24 C 8.348063 6.826460 6.593310 6.601823 6.886422 25 C 7.376543 5.630135 5.338697 5.239772 5.574522 26 C 3.312283 2.518159 1.524745 2.537563 2.996640 27 C 3.729716 3.585682 2.534199 3.623844 3.666449 28 C 4.397793 4.727416 3.809237 4.771156 4.657100 29 C 4.710916 5.088621 4.353990 5.126042 5.092871 30 C 4.381512 4.400250 3.851339 4.423485 4.631057 31 C 3.686628 3.114980 2.564385 3.126211 3.610826 32 H 3.131311 4.458730 5.221248 6.632523 7.640986 33 H 1.081049 2.860454 3.587020 4.871893 5.913679 34 H 4.384733 2.659731 1.923766 2.475458 3.076539 35 H 4.912031 2.735449 2.168794 1.093519 2.154726 36 H 8.140769 5.755784 5.879412 4.951252 5.667027 37 H 8.606610 6.555871 6.815622 6.310638 7.050144 38 H 10.071524 8.340231 8.551007 8.274943 8.871732 39 H 8.594974 7.283009 6.934682 7.078587 7.230419 40 H 6.829561 5.144957 4.623663 4.617622 4.804842 41 H 4.013415 3.825250 2.725806 3.864687 3.822445 42 H 5.544129 6.136750 5.437860 6.176791 6.056443 43 H 5.031700 5.081872 4.700811 5.098213 5.342133 44 H 2.725449 1.091158 2.190034 2.816386 4.226685 45 H 3.302177 1.091263 2.177356 2.729357 4.177014 46 H 6.075114 4.226888 2.787343 2.170170 1.092425 47 H 6.845132 4.711160 3.515108 2.171831 1.093068 48 H 5.875983 4.240678 2.831521 2.174811 1.092674 16 17 18 19 20 16 C 0.000000 17 C 2.432936 0.000000 18 C 2.229740 1.371821 0.000000 19 C 7.741063 6.611081 5.699720 0.000000 20 C 3.597430 2.535702 1.469491 4.230316 0.000000 21 C 4.721882 3.029374 2.502659 3.717953 1.403040 22 C 5.978860 4.406890 3.774381 2.452370 2.424873 23 C 6.328173 5.206823 4.270515 1.429213 2.801103 24 C 5.546397 4.943780 3.764708 2.452689 2.425169 25 C 4.162892 3.763162 2.486893 3.718839 1.402414 26 C 3.864552 6.248726 5.754447 10.286033 6.759839 27 C 4.871789 7.236528 6.549121 10.516433 7.363204 28 C 6.126781 8.529942 7.902395 11.850888 8.743319 29 C 6.578986 8.993188 8.552216 12.903638 9.544175 30 C 5.874863 8.225392 7.966415 12.726268 9.094420 31 C 4.533344 6.863759 6.614199 11.486501 7.766441 32 H 6.759930 7.931878 7.035217 8.844202 7.117809 33 H 5.732914 7.637295 7.219194 11.266782 8.073782 34 H 2.425292 4.173988 3.156590 7.095117 3.768333 35 H 2.119332 4.264066 4.332306 9.802189 5.701876 36 H 3.491728 1.080557 2.215499 6.606708 2.939986 37 H 4.827109 2.742975 2.729232 4.583458 2.163025 38 H 6.865832 5.070374 4.648233 2.674871 3.408130 39 H 6.188919 5.882530 4.634158 2.675805 3.408465 40 H 3.786025 4.033752 2.687698 4.592979 2.152316 41 H 4.888086 7.130996 6.268323 9.750415 6.895709 42 H 7.643242 10.059861 9.628646 13.920852 10.614435 43 H 6.521136 8.788563 8.670322 13.622166 9.873076 44 H 3.388632 5.155051 5.013294 9.875133 6.128818 45 H 2.553899 3.931228 3.535556 8.120877 4.477067 46 H 2.767258 4.793878 4.193495 8.591566 5.095004 47 H 2.690748 4.477220 4.400273 9.452686 5.592039 48 H 3.436136 5.703859 5.406592 10.254951 6.533411 21 22 23 24 25 21 C 0.000000 22 C 1.385321 0.000000 23 C 2.411782 1.402653 0.000000 24 C 2.790194 2.427890 1.401770 0.000000 25 C 2.415390 2.790040 2.411739 1.386291 0.000000 26 C 8.032037 9.072548 9.026852 7.918865 6.709300 27 C 8.694827 9.601699 9.355981 8.134294 7.050700 28 C 10.078246 10.985113 10.714781 9.471133 8.412173 29 C 10.842829 11.849276 11.705156 10.516089 9.375857 30 C 10.327583 11.434068 11.452975 10.358589 9.129304 31 C 8.973786 10.104261 10.184850 9.143001 7.881896 32 H 7.887695 8.329189 8.055895 7.295935 6.796660 33 H 9.089333 10.048261 10.102709 9.199779 8.148232 34 H 5.098699 5.993775 5.841397 4.725177 3.531432 35 H 6.801261 8.071633 8.402302 7.546962 6.172226 36 H 2.933426 4.253309 5.274701 5.286648 4.289549 37 H 1.085071 2.133284 3.389889 3.875023 3.403792 38 H 2.147339 1.084622 2.159178 3.410267 3.874632 39 H 3.874915 3.410533 2.158483 1.084728 2.148409 40 H 3.397362 3.874226 3.395074 2.142965 1.084209 41 H 8.245029 9.037342 8.660386 7.386675 6.404262 42 H 11.920067 12.915413 12.742288 11.532593 10.414345 43 H 11.059985 12.218597 12.320353 11.271698 10.009800 44 H 7.091771 8.247421 8.558878 7.782967 6.549604 45 H 5.415976 6.515348 6.814177 6.096506 4.908035 46 H 6.450879 7.441259 7.323804 6.168265 4.935789 47 H 6.788143 7.947845 8.107007 7.143827 5.829525 48 H 7.837744 8.943294 8.946857 7.835779 6.551761 26 27 28 29 30 26 C 0.000000 27 C 1.395929 0.000000 28 C 2.410122 1.386595 0.000000 29 C 2.829349 2.430542 1.386366 0.000000 30 C 2.445877 2.787301 2.382855 1.391421 0.000000 31 C 1.396754 2.381057 2.724189 2.396889 1.385707 32 H 5.643203 5.633251 6.461358 7.228806 7.237443 33 H 3.152752 3.663818 4.077222 4.082286 3.618807 34 H 3.196783 3.613035 4.998082 5.880589 5.636670 35 H 2.766999 4.046287 5.004697 5.061689 4.107341 36 H 7.303814 8.313199 9.601555 10.034707 9.222734 37 H 8.335657 9.139901 10.510506 11.161478 10.521678 38 H 10.050440 10.625296 12.010939 12.845668 12.384279 39 H 8.141446 8.171819 9.454096 10.591360 10.575871 40 H 5.891252 6.115794 7.454460 8.467117 8.312667 41 H 2.147745 1.082757 2.148103 3.405804 3.869965 42 H 3.913309 3.407148 2.149071 1.084151 2.164670 43 H 3.413147 3.871212 3.380713 2.164561 1.084439 44 H 2.741830 3.990233 4.929687 4.988102 4.054773 45 H 3.462542 4.490731 5.716608 6.140973 5.436132 46 H 3.320914 3.652938 4.730925 5.433261 5.214758 47 H 4.006791 4.729082 5.639764 5.957513 5.400333 48 H 2.665301 3.196082 3.929739 4.231932 3.838779 31 32 33 34 35 31 C 0.000000 32 H 6.494630 0.000000 33 H 3.117769 4.162304 0.000000 34 H 4.435612 5.014423 4.961151 0.000000 35 H 2.834857 7.121750 4.785151 3.477791 0.000000 36 H 7.863118 8.737195 8.565169 5.216570 5.207642 37 H 9.144283 8.348322 9.270581 5.626975 6.812959 38 H 11.038351 9.082609 10.888724 7.017144 8.939107 39 H 9.437856 7.347035 9.470825 5.014725 8.086079 40 H 7.124922 6.438571 7.561414 2.748356 5.633280 41 H 3.369755 5.289007 4.217817 3.174089 4.526616 42 H 3.390780 8.013282 4.849830 6.934774 6.068750 43 H 2.136519 8.028431 4.130236 6.557770 4.578988 44 H 2.810060 5.154696 2.687202 3.642489 2.561377 45 H 4.107679 4.595507 3.791693 2.555041 3.015824 46 H 4.241446 7.420905 6.248605 2.658364 3.063191 47 H 4.422935 8.596299 6.834638 3.884362 2.513546 48 H 3.056776 7.892825 5.735385 3.752291 2.475639 36 37 38 39 40 36 H 0.000000 37 H 2.316323 0.000000 38 H 4.713974 2.457338 0.000000 39 H 6.300066 4.959712 4.305933 0.000000 40 H 4.761000 4.300666 4.958829 2.472727 0.000000 41 H 8.208059 8.800987 10.082794 7.322444 5.424267 42 H 11.097471 12.244634 13.917125 11.566305 9.485302 43 H 9.737146 11.170992 13.137594 11.541064 9.234723 44 H 6.049172 7.105008 9.054360 8.296749 6.108957 45 H 4.839194 5.518700 7.333352 6.667947 4.598613 46 H 5.802942 6.883318 8.465643 6.397091 4.058713 47 H 5.364898 6.969948 8.875841 7.564879 5.174624 48 H 6.698488 8.114369 9.931561 8.103393 5.716205 41 42 43 44 45 41 H 0.000000 42 H 4.291309 0.000000 43 H 4.953957 2.522505 0.000000 44 H 4.475326 5.988067 4.534603 0.000000 45 H 4.566800 7.200184 6.087506 1.772213 0.000000 46 H 3.497343 6.387529 6.048334 4.768901 4.410619 47 H 4.901135 6.870924 5.977806 4.910567 4.822015 48 H 3.564537 5.128322 4.532660 4.414245 4.736428 46 47 48 46 H 0.000000 47 H 1.775422 0.000000 48 H 1.774799 1.770916 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293794 0.0724630 0.0655747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.1043524488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.001385 0.004246 -0.006376 Rot= 1.000000 -0.000195 0.000082 0.000095 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1351 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3502 3353. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20795439 A.U. after 9 cycles NFock= 9 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 0.000093978 -0.000058738 0.000014008 2 9 -0.000042943 0.000116525 0.000047542 3 9 -0.000107505 0.000039340 0.000056826 4 8 -0.000099663 0.000138035 -0.000165819 5 7 -0.000215591 -0.000286004 -0.000032498 6 7 -0.000001598 0.000222905 -0.000153630 7 7 -0.000152872 -0.000085213 0.000189161 8 7 -0.000083748 -0.000203669 0.000109065 9 7 0.000052301 -0.000061826 -0.000163370 10 6 0.000379134 -0.000025336 0.000047331 11 6 -0.000027034 0.000137513 -0.000079847 12 6 0.000052719 0.000186813 0.000033965 13 6 0.000224923 -0.000201869 0.000143445 14 6 0.000038583 -0.000032395 0.000082139 15 6 -0.000054759 0.000002111 -0.000005716 16 6 -0.000144759 0.000059880 -0.000026556 17 6 -0.000008782 -0.000006385 0.000131377 18 6 -0.000071960 0.000058110 -0.000021727 19 6 -0.000165430 0.000136712 0.000304942 20 6 -0.000029582 0.000015521 -0.000004549 21 6 0.000032174 -0.000036767 0.000095778 22 6 -0.000123295 0.000051659 0.000009661 23 6 0.000181251 -0.000104009 -0.000178315 24 6 -0.000092783 0.000048510 -0.000060132 25 6 0.000108274 -0.000039530 -0.000035320 26 6 0.000074871 0.000047269 -0.000034335 27 6 -0.000010940 0.000009489 0.000041269 28 6 0.000152277 -0.000055689 -0.000154163 29 6 -0.000034492 0.000032921 0.000039633 30 6 -0.000004697 0.000001359 0.000029411 31 6 0.000079073 -0.000069338 -0.000109836 32 1 0.000021432 0.000003940 0.000020100 33 1 -0.000006804 -0.000039699 -0.000022798 34 1 0.000017625 0.000067475 -0.000142427 35 1 0.000020170 -0.000073437 -0.000007129 36 1 -0.000012643 -0.000002804 0.000015022 37 1 0.000003392 -0.000004712 0.000016802 38 1 -0.000011810 -0.000002241 0.000020790 39 1 0.000023889 -0.000011046 -0.000021898 40 1 0.000006993 -0.000007344 0.000001787 41 1 -0.000017067 0.000003531 0.000028133 42 1 0.000015650 -0.000006251 -0.000004754 43 1 -0.000010354 0.000000365 0.000008737 44 1 -0.000036768 -0.000007743 -0.000041914 45 1 -0.000056849 0.000028505 -0.000006383 46 1 0.000017583 0.000015702 0.000011186 47 1 0.000023391 0.000015444 0.000004021 48 1 0.000005047 -0.000017584 -0.000029014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379134 RMS 0.000093698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398491 RMS 0.000077906 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.66D-05 DEPred=-2.97D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.7838D-01 1.4488D-01 Trust test= 8.94D-01 RLast= 4.83D-02 DXMaxT set to 1.45D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00240 0.00311 0.00616 0.00730 0.00772 Eigenvalues --- 0.01081 0.01167 0.01295 0.01488 0.01639 Eigenvalues --- 0.01703 0.01748 0.01791 0.01948 0.01996 Eigenvalues --- 0.02067 0.02069 0.02131 0.02138 0.02153 Eigenvalues --- 0.02171 0.02173 0.02177 0.02195 0.02204 Eigenvalues --- 0.02210 0.02220 0.02228 0.02238 0.02243 Eigenvalues --- 0.02256 0.02261 0.02266 0.02364 0.02464 Eigenvalues --- 0.02495 0.02530 0.03231 0.04149 0.04493 Eigenvalues --- 0.05001 0.05394 0.05487 0.05565 0.05611 Eigenvalues --- 0.05904 0.06818 0.07332 0.09605 0.12723 Eigenvalues --- 0.15649 0.15848 0.15979 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16035 0.16097 0.16785 Eigenvalues --- 0.18264 0.18742 0.20666 0.21944 0.21978 Eigenvalues --- 0.22361 0.22849 0.23208 0.23527 0.23647 Eigenvalues --- 0.23810 0.24060 0.24550 0.24920 0.24962 Eigenvalues --- 0.24990 0.24999 0.25000 0.25168 0.25340 Eigenvalues --- 0.26074 0.27253 0.28166 0.29045 0.29429 Eigenvalues --- 0.30356 0.31435 0.33296 0.34392 0.34444 Eigenvalues --- 0.34518 0.34579 0.34605 0.34764 0.35326 Eigenvalues --- 0.35414 0.35419 0.35448 0.35484 0.35496 Eigenvalues --- 0.35622 0.35732 0.35816 0.35849 0.35962 Eigenvalues --- 0.37320 0.38537 0.40959 0.41607 0.42344 Eigenvalues --- 0.42888 0.43044 0.44466 0.45362 0.46053 Eigenvalues --- 0.46611 0.46629 0.46877 0.46916 0.47445 Eigenvalues --- 0.47636 0.47995 0.48213 0.49411 0.51950 Eigenvalues --- 0.52208 0.53508 0.54139 0.56382 0.59255 Eigenvalues --- 0.62993 0.64143 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.83912481D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73600 0.12472 2.85940 -0.88089 -0.59178 RFO-DIIS coefs: -0.45213 -0.79531 Iteration 1 RMS(Cart)= 0.00643238 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28376 0.00003 0.00028 -0.00055 -0.00026 3.28349 R2 3.24062 -0.00000 -0.00009 0.00030 0.00020 3.24082 R3 2.55979 0.00009 -0.00009 0.00032 0.00024 2.56003 R4 2.54079 -0.00013 0.00007 -0.00053 -0.00046 2.54033 R5 2.65308 -0.00024 0.00002 -0.00098 -0.00095 2.65213 R6 1.84806 -0.00016 -0.00012 0.00013 0.00001 1.84806 R7 2.55199 0.00009 0.00011 -0.00011 -0.00000 2.55199 R8 2.54315 0.00005 -0.00007 0.00018 0.00011 2.54326 R9 2.73257 -0.00004 0.00021 -0.00087 -0.00065 2.73192 R10 2.49768 0.00004 -0.00003 0.00008 0.00005 2.49773 R11 2.56662 -0.00004 0.00009 -0.00019 -0.00010 2.56652 R12 2.49837 0.00008 0.00015 -0.00037 -0.00021 2.49816 R13 2.46569 0.00008 -0.00001 0.00010 0.00010 2.46578 R14 2.60527 0.00006 0.00013 -0.00014 -0.00002 2.60525 R15 2.19798 -0.00004 0.00007 -0.00019 -0.00011 2.19786 R16 2.04443 0.00003 0.00003 0.00001 0.00004 2.04446 R17 2.04289 0.00001 -0.00005 0.00012 0.00007 2.04296 R18 2.93690 0.00008 0.00019 -0.00050 -0.00031 2.93659 R19 2.06199 0.00003 -0.00011 0.00021 0.00010 2.06209 R20 2.06219 -0.00001 -0.00013 0.00027 0.00015 2.06234 R21 2.95895 0.00033 0.00030 -0.00105 -0.00075 2.95819 R22 2.88135 0.00009 0.00003 -0.00017 -0.00014 2.88121 R23 2.89977 0.00000 -0.00005 -0.00007 -0.00012 2.89965 R24 2.84263 0.00027 0.00023 -0.00014 0.00009 2.84273 R25 2.06645 -0.00006 -0.00012 0.00026 0.00014 2.06659 R26 2.06438 0.00001 0.00001 -0.00001 0.00000 2.06439 R27 2.06560 -0.00003 -0.00008 0.00009 0.00001 2.06561 R28 2.06485 0.00002 0.00004 0.00003 0.00007 2.06493 R29 2.59237 -0.00005 -0.00003 -0.00002 -0.00006 2.59231 R30 2.04196 0.00002 0.00003 -0.00003 0.00000 2.04196 R31 2.77694 -0.00001 0.00002 -0.00010 -0.00008 2.77686 R32 2.70082 -0.00002 -0.00018 0.00030 0.00012 2.70094 R33 2.65136 0.00007 0.00017 -0.00026 -0.00009 2.65127 R34 2.65018 0.00007 0.00025 -0.00035 -0.00011 2.65007 R35 2.61788 -0.00009 -0.00006 -0.00007 -0.00013 2.61775 R36 2.05049 0.00000 -0.00004 0.00010 0.00006 2.05055 R37 2.65063 0.00009 0.00020 -0.00024 -0.00004 2.65059 R38 2.04964 0.00002 0.00001 0.00004 0.00005 2.04969 R39 2.64896 0.00005 0.00014 -0.00020 -0.00006 2.64890 R40 2.61971 -0.00008 -0.00008 0.00002 -0.00006 2.61965 R41 2.04984 0.00003 0.00003 0.00002 0.00005 2.04989 R42 2.04886 -0.00000 -0.00001 0.00005 0.00004 2.04889 R43 2.63792 -0.00001 0.00008 -0.00020 -0.00011 2.63781 R44 2.63948 0.00002 -0.00005 0.00003 -0.00001 2.63947 R45 2.62029 0.00007 0.00002 0.00010 0.00012 2.62040 R46 2.04611 -0.00000 0.00002 -0.00001 0.00001 2.04612 R47 2.61985 0.00001 0.00009 -0.00007 0.00002 2.61987 R48 2.62940 -0.00000 -0.00007 0.00013 0.00006 2.62946 R49 2.04875 0.00000 0.00003 -0.00005 -0.00002 2.04873 R50 2.61861 -0.00004 0.00004 -0.00015 -0.00011 2.61850 R51 2.04929 0.00000 -0.00002 0.00005 0.00003 2.04932 A1 1.56390 0.00016 0.00012 0.00011 0.00023 1.56413 A2 1.85631 -0.00002 -0.00058 -0.00135 -0.00193 1.85438 A3 1.91372 -0.00014 -0.00009 -0.00019 -0.00028 1.91344 A4 2.10997 0.00017 -0.00024 0.00078 0.00054 2.11050 A5 2.25897 -0.00002 0.00032 -0.00054 -0.00022 2.25875 A6 1.78690 0.00023 0.00024 0.00028 0.00052 1.78742 A7 1.78429 0.00019 0.00015 0.00040 0.00055 1.78484 A8 1.96104 0.00007 -0.00004 0.00024 0.00020 1.96124 A9 2.01119 -0.00024 -0.00026 -0.00040 -0.00066 2.01053 A10 2.12112 0.00012 0.00013 0.00020 0.00033 2.12145 A11 2.15085 0.00012 0.00013 0.00020 0.00033 2.15118 A12 1.92868 -0.00004 -0.00003 -0.00009 -0.00013 1.92855 A13 2.14613 -0.00001 -0.00014 0.00010 -0.00006 2.14607 A14 2.20831 0.00004 0.00021 0.00001 0.00020 2.20851 A15 1.96889 -0.00000 -0.00024 -0.00018 -0.00043 1.96847 A16 1.89889 0.00000 0.00034 -0.00019 0.00015 1.89905 A17 1.85692 0.00004 -0.00001 0.00047 0.00047 1.85738 A18 1.92938 -0.00003 0.00014 -0.00068 -0.00054 1.92884 A19 1.91189 0.00001 0.00000 0.00029 0.00029 1.91219 A20 1.89528 -0.00001 -0.00025 0.00035 0.00011 1.89539 A21 1.91703 0.00010 0.00019 0.00040 0.00058 1.91761 A22 1.92579 0.00007 -0.00015 -0.00079 -0.00095 1.92485 A23 1.87229 -0.00013 -0.00020 0.00028 0.00008 1.87237 A24 1.90674 -0.00004 0.00011 -0.00011 -0.00001 1.90673 A25 1.91537 -0.00008 -0.00013 0.00010 -0.00002 1.91535 A26 1.92645 0.00007 0.00019 0.00013 0.00033 1.92677 A27 1.94743 -0.00013 -0.00023 -0.00041 -0.00065 1.94678 A28 1.92765 0.00040 0.00015 -0.00123 -0.00110 1.92655 A29 1.88431 -0.00009 0.00024 0.00009 0.00034 1.88465 A30 1.91070 -0.00015 0.00046 -0.00030 0.00014 1.91084 A31 1.90234 0.00009 -0.00022 0.00073 0.00051 1.90286 A32 1.89019 -0.00011 -0.00037 0.00120 0.00083 1.89103 A33 1.92460 -0.00004 0.00009 -0.00075 -0.00067 1.92393 A34 1.92623 -0.00001 -0.00015 0.00053 0.00037 1.92660 A35 1.93076 0.00005 0.00000 0.00010 0.00009 1.93085 A36 1.89640 0.00002 0.00004 0.00009 0.00014 1.89654 A37 1.89592 -0.00001 0.00013 -0.00026 -0.00015 1.89578 A38 1.88903 -0.00001 -0.00008 0.00030 0.00022 1.88925 A39 1.98193 -0.00018 -0.00011 -0.00010 -0.00025 1.98169 A40 2.14228 -0.00010 -0.00040 0.00132 0.00088 2.14316 A41 2.15865 0.00028 0.00063 -0.00119 -0.00061 2.15804 A42 1.92858 -0.00012 -0.00012 -0.00008 -0.00021 1.92837 A43 2.10581 0.00005 0.00011 0.00003 0.00014 2.10595 A44 2.24853 0.00006 0.00001 0.00003 0.00005 2.24858 A45 1.98924 0.00007 0.00018 -0.00016 0.00002 1.98925 A46 2.08901 -0.00004 -0.00004 0.00003 -0.00001 2.08900 A47 2.20485 -0.00003 -0.00013 0.00013 0.00000 2.20485 A48 2.11514 0.00000 -0.00005 -0.00003 -0.00009 2.11505 A49 2.09373 -0.00003 -0.00008 0.00017 0.00009 2.09382 A50 2.07432 0.00003 0.00014 -0.00014 -0.00001 2.07431 A51 2.10893 -0.00001 -0.00008 0.00014 0.00005 2.10898 A52 2.09834 0.00002 0.00015 -0.00025 -0.00010 2.09823 A53 2.07577 -0.00001 -0.00005 0.00011 0.00005 2.07582 A54 2.09054 -0.00002 -0.00013 0.00022 0.00008 2.09063 A55 2.09940 0.00000 -0.00013 0.00028 0.00016 2.09955 A56 2.09320 0.00002 0.00026 -0.00050 -0.00024 2.09296 A57 2.09421 -0.00009 -0.00014 0.00002 -0.00012 2.09408 A58 2.09573 0.00006 -0.00015 0.00051 0.00036 2.09609 A59 2.09324 0.00002 0.00029 -0.00053 -0.00024 2.09300 A60 2.09038 0.00000 -0.00021 0.00045 0.00024 2.09062 A61 2.09322 0.00001 0.00026 -0.00052 -0.00026 2.09297 A62 2.09958 -0.00001 -0.00004 0.00006 0.00002 2.09960 A63 2.10893 -0.00003 0.00001 -0.00013 -0.00013 2.10880 A64 2.08292 0.00002 0.00010 -0.00008 0.00002 2.08294 A65 2.09131 0.00000 -0.00010 0.00022 0.00011 2.09142 A66 2.09990 -0.00005 0.00013 -0.00006 0.00006 2.09996 A67 2.14130 0.00007 -0.00001 -0.00023 -0.00025 2.14104 A68 2.04190 -0.00002 -0.00008 0.00028 0.00019 2.04209 A69 2.09494 0.00002 0.00005 -0.00012 -0.00007 2.09487 A70 2.08692 -0.00004 0.00005 -0.00034 -0.00030 2.08662 A71 2.10133 0.00002 -0.00008 0.00046 0.00037 2.10170 A72 2.06981 0.00003 -0.00001 0.00021 0.00020 2.07001 A73 2.07623 0.00001 0.00007 -0.00013 -0.00006 2.07616 A74 2.13715 -0.00004 -0.00005 -0.00008 -0.00013 2.13701 A75 2.06204 0.00002 0.00004 0.00012 0.00015 2.06219 A76 2.10135 -0.00003 0.00000 -0.00024 -0.00024 2.10111 A77 2.11979 0.00001 -0.00004 0.00013 0.00009 2.11988 A78 2.08268 0.00001 -0.00004 -0.00003 -0.00006 2.08262 A79 2.11920 0.00001 -0.00003 0.00018 0.00015 2.11935 A80 2.08131 -0.00002 0.00006 -0.00015 -0.00009 2.08122 A81 2.08314 0.00003 -0.00006 -0.00006 -0.00012 2.08302 A82 2.05238 -0.00005 -0.00003 0.00023 0.00020 2.05258 A83 2.14766 0.00002 0.00009 -0.00017 -0.00008 2.14758 A84 3.13693 0.00037 0.00115 0.01175 0.01290 3.14982 A85 3.14095 0.00009 0.00050 0.00433 0.00483 3.14578 D1 0.00046 0.00004 0.00025 0.00167 0.00193 0.00239 D2 3.11564 0.00000 0.00023 0.00267 0.00288 3.11852 D3 0.00719 -0.00003 -0.00005 -0.00145 -0.00151 0.00568 D4 -3.11186 -0.00000 -0.00011 -0.00062 -0.00073 -3.11259 D5 1.26976 0.00006 -0.00045 0.00035 -0.00010 1.26967 D6 -0.83331 0.00000 -0.00059 0.00074 0.00015 -0.83316 D7 -2.93253 -0.00005 -0.00061 0.00086 0.00025 -2.93229 D8 0.00266 -0.00002 0.00001 -0.00052 -0.00052 0.00214 D9 3.11237 -0.00000 -0.00073 0.00116 0.00046 3.11282 D10 -0.00319 -0.00002 -0.00022 -0.00020 -0.00042 -0.00361 D11 -3.13309 -0.00000 0.00040 -0.00149 -0.00110 -3.13419 D12 -3.10935 -0.00004 0.00056 -0.00210 -0.00152 -3.11087 D13 0.04393 -0.00003 0.00118 -0.00339 -0.00220 0.04174 D14 -1.56970 -0.00001 -0.00080 0.00084 0.00004 -1.56966 D15 2.56591 0.00003 -0.00105 0.00197 0.00091 2.56682 D16 0.52700 0.00002 -0.00094 0.00140 0.00046 0.52746 D17 1.53300 0.00001 -0.00167 0.00290 0.00123 1.53424 D18 -0.61457 0.00005 -0.00193 0.00404 0.00211 -0.61247 D19 -2.65348 0.00004 -0.00182 0.00347 0.00165 -2.65182 D20 -0.00138 0.00005 0.00021 0.00110 0.00132 -0.00006 D21 3.13354 -0.00001 -0.00013 -0.00018 -0.00031 3.13322 D22 -0.00044 -0.00006 -0.00034 -0.00122 -0.00157 -0.00201 D23 -3.13523 0.00000 0.00001 0.00008 0.00010 -3.13513 D24 0.00215 0.00004 0.00032 0.00081 0.00113 0.00328 D25 3.13154 0.00003 -0.00032 0.00215 0.00184 3.13337 D26 -0.00804 -0.00003 -0.00038 -0.00141 -0.00178 -0.00982 D27 -3.12293 0.00001 -0.00028 -0.00246 -0.00277 -3.12571 D28 0.01391 0.00001 0.00034 0.00026 0.00059 0.01450 D29 -3.14116 -0.00000 0.00020 0.00113 0.00133 -3.13982 D30 0.91796 -0.00006 0.00025 0.00122 0.00147 0.91943 D31 3.03253 0.00007 0.00022 0.00043 0.00065 3.03318 D32 -1.13632 0.00009 0.00045 0.00058 0.00103 -1.13529 D33 3.04847 -0.00008 0.00062 0.00035 0.00097 3.04944 D34 -1.12015 0.00005 0.00060 -0.00045 0.00015 -1.12000 D35 0.99419 0.00007 0.00083 -0.00029 0.00053 0.99472 D36 -1.14686 -0.00011 0.00040 0.00055 0.00095 -1.14591 D37 0.96770 0.00002 0.00038 -0.00024 0.00014 0.96784 D38 3.08204 0.00004 0.00061 -0.00009 0.00052 3.08256 D39 -1.05961 0.00009 0.00241 0.00115 0.00355 -1.05606 D40 1.06990 0.00009 0.00287 -0.00037 0.00251 1.07241 D41 3.13355 0.00012 0.00267 0.00043 0.00310 3.13665 D42 3.11435 -0.00006 0.00222 0.00122 0.00343 3.11778 D43 -1.03934 -0.00006 0.00269 -0.00030 0.00239 -1.03694 D44 1.02432 -0.00002 0.00248 0.00050 0.00298 1.02730 D45 1.00675 0.00001 0.00219 0.00109 0.00327 1.01002 D46 3.13626 0.00002 0.00266 -0.00044 0.00223 3.13849 D47 -1.08327 0.00005 0.00245 0.00037 0.00282 -1.08046 D48 -0.01482 0.00006 0.00026 -0.00124 -0.00097 -0.01579 D49 3.14122 0.00007 -0.00016 -0.00044 -0.00060 3.14062 D50 2.06714 0.00006 0.00030 -0.00054 -0.00024 2.06690 D51 -1.06002 0.00007 -0.00012 0.00026 0.00014 -1.05988 D52 -2.11362 0.00001 0.00047 -0.00053 -0.00006 -2.11368 D53 1.04241 0.00002 0.00005 0.00027 0.00031 1.04272 D54 1.00672 0.00015 0.00067 -0.00224 -0.00156 1.00516 D55 3.10208 0.00014 0.00069 -0.00226 -0.00158 3.10050 D56 -1.09096 0.00016 0.00048 -0.00148 -0.00100 -1.09197 D57 -1.13252 -0.00016 0.00035 -0.00019 0.00017 -1.13235 D58 0.96284 -0.00017 0.00037 -0.00022 0.00015 0.96299 D59 3.05298 -0.00016 0.00016 0.00056 0.00073 3.05371 D60 3.08607 0.00001 0.00068 -0.00190 -0.00122 3.08485 D61 -1.10175 -0.00000 0.00070 -0.00193 -0.00124 -1.10299 D62 0.98839 0.00001 0.00049 -0.00115 -0.00066 0.98773 D63 2.37703 -0.00001 0.00140 -0.00047 0.00093 2.37796 D64 -0.79366 -0.00006 0.00134 0.00065 0.00199 -0.79167 D65 -1.75517 -0.00001 0.00148 -0.00201 -0.00053 -1.75569 D66 1.35733 -0.00006 0.00142 -0.00089 0.00053 1.35786 D67 0.31697 -0.00006 0.00124 -0.00059 0.00065 0.31763 D68 -2.85372 -0.00011 0.00118 0.00053 0.00172 -2.85200 D69 -0.01329 0.00002 -0.00013 0.00100 0.00087 -0.01242 D70 -3.14035 0.00003 0.00000 0.00007 0.00007 -3.14028 D71 3.10341 -0.00001 -0.00008 0.00008 0.00001 3.10342 D72 -0.02365 0.00001 0.00006 -0.00085 -0.00079 -0.02444 D73 2.86075 0.00002 -0.00033 0.00030 -0.00003 2.86072 D74 -0.28177 0.00001 -0.00030 0.00052 0.00023 -0.28154 D75 -0.29612 0.00000 -0.00048 0.00128 0.00081 -0.29531 D76 2.84454 -0.00000 -0.00044 0.00151 0.00107 2.84561 D77 3.13025 -0.00001 0.00001 0.00018 0.00018 3.13043 D78 -0.03067 -0.00001 0.00015 -0.00026 -0.00011 -0.03078 D79 -0.01042 -0.00000 -0.00003 -0.00004 -0.00007 -0.01049 D80 3.11184 0.00000 0.00012 -0.00048 -0.00036 3.11148 D81 -3.13339 0.00001 -0.00003 -0.00017 -0.00021 -3.13360 D82 -0.00033 0.00000 -0.00011 0.00001 -0.00010 -0.00043 D83 0.00729 -0.00000 -0.00000 0.00004 0.00004 0.00734 D84 3.14035 -0.00000 -0.00008 0.00023 0.00015 3.14050 D85 0.00639 0.00000 0.00006 0.00001 0.00007 0.00646 D86 3.13820 0.00000 0.00009 -0.00018 -0.00009 3.13811 D87 -3.11612 -0.00000 -0.00009 0.00045 0.00036 -3.11576 D88 0.01569 -0.00000 -0.00006 0.00026 0.00020 0.01589 D89 3.13877 0.00000 -0.00002 -0.00010 -0.00012 3.13865 D90 0.00088 -0.00000 -0.00006 0.00001 -0.00004 0.00084 D91 0.00693 0.00000 -0.00005 0.00009 0.00004 0.00696 D92 -3.13096 -0.00000 -0.00008 0.00020 0.00011 -3.13085 D93 3.14134 -0.00000 -0.00001 0.00010 0.00010 3.14143 D94 0.00332 -0.00000 0.00008 -0.00013 -0.00005 0.00326 D95 -0.00396 0.00000 0.00003 -0.00001 0.00002 -0.00394 D96 3.14120 0.00000 0.00011 -0.00024 -0.00013 3.14107 D97 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D98 -3.13322 0.00000 0.00009 -0.00021 -0.00012 -3.13334 D99 3.13781 -0.00000 -0.00009 0.00022 0.00013 3.13794 D100 0.00479 0.00000 -0.00000 0.00003 0.00003 0.00482 D101 -3.12766 -0.00000 -0.00012 0.00025 0.00012 -3.12754 D102 0.01364 0.00001 0.00008 -0.00038 -0.00029 0.01334 D103 0.00029 -0.00002 0.00028 -0.00051 -0.00023 0.00006 D104 3.14159 -0.00001 0.00048 -0.00114 -0.00065 3.14094 D105 -0.01234 0.00005 0.00032 -0.00087 -0.00055 -0.01289 D106 3.12817 -0.00001 0.00002 -0.00011 -0.00010 3.12807 D107 -3.13994 0.00006 -0.00010 -0.00009 -0.00019 -3.14013 D108 0.00057 0.00001 -0.00041 0.00067 0.00026 0.00083 D109 3.14088 0.00001 -0.00009 0.00011 0.00002 3.14089 D110 -0.00094 0.00002 -0.00001 0.00019 0.00019 -0.00075 D111 -0.00041 -0.00000 -0.00031 0.00074 0.00044 0.00002 D112 3.14096 0.00001 -0.00023 0.00083 0.00060 3.14156 D113 -3.14112 0.00000 -0.00008 0.00010 0.00002 -3.14110 D114 0.00029 -0.00000 0.00004 0.00008 0.00012 0.00041 D115 0.00070 -0.00000 -0.00016 0.00001 -0.00015 0.00055 D116 -3.14108 -0.00001 -0.00005 -0.00001 -0.00005 -3.14113 D117 0.00016 -0.00001 0.00004 0.00012 0.00017 0.00033 D118 -3.14062 -0.00001 0.00006 0.00015 0.00021 -3.14041 D119 -3.14124 -0.00000 -0.00008 0.00014 0.00007 -3.14118 D120 0.00116 -0.00001 -0.00007 0.00017 0.00011 0.00127 D121 3.13972 -0.00005 -0.00006 0.00027 0.00021 3.13993 D122 -0.00081 0.00001 0.00025 -0.00048 -0.00023 -0.00104 D123 -0.00266 -0.00004 -0.00007 0.00024 0.00017 -0.00250 D124 3.14000 0.00001 0.00023 -0.00051 -0.00028 3.13972 Item Value Threshold Converged? Maximum Force 0.000398 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.026135 0.000006 NO RMS Displacement 0.006438 0.000004 NO Predicted change in Energy=-9.498329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977220 7.952019 6.685459 2 9 0 -2.001396 10.816832 2.794012 3 9 0 2.385463 9.363154 -0.043494 4 8 0 1.072894 8.416386 4.470588 5 7 0 1.116686 11.190279 5.104398 6 7 0 2.114637 10.911128 5.970366 7 7 0 2.714191 12.599937 4.588932 8 7 0 -0.493624 7.382343 6.485302 9 7 0 3.787874 4.247100 11.970763 10 6 0 3.046045 11.781234 5.620508 11 6 0 1.492048 12.194038 4.290250 12 6 0 -0.111749 10.428191 5.115855 13 6 0 -0.060744 9.190252 4.177911 14 6 0 -1.361909 8.341834 4.371978 15 6 0 -1.381848 7.120442 3.443390 16 6 0 -1.483019 7.887707 5.800977 17 6 0 -2.190547 7.258494 8.042396 18 6 0 -0.867461 7.026908 7.763799 19 6 0 2.995304 4.724567 11.266089 20 6 0 0.124890 6.442139 8.676251 21 6 0 -0.108541 6.376806 10.058145 22 6 0 0.826309 5.812096 10.910248 23 6 0 2.026219 5.304870 10.390330 24 6 0 2.274938 5.372144 9.012476 25 6 0 1.330414 5.936167 8.168991 26 6 0 0.064554 9.646991 2.728666 27 6 0 1.181640 9.290252 1.971496 28 6 0 1.297363 9.722907 0.659157 29 6 0 0.333964 10.510601 0.048062 30 6 0 -0.785184 10.873697 0.790900 31 6 0 -0.898680 10.441316 2.102459 32 1 0 3.996664 11.830309 6.134694 33 1 0 0.851680 12.594936 3.516971 34 1 0 0.889801 7.974541 5.323606 35 1 0 -2.218960 8.980196 4.139821 36 1 0 -2.740259 7.042899 8.947350 37 1 0 -1.021337 6.786825 10.477829 38 1 0 0.638224 5.769068 11.977597 39 1 0 3.203135 4.980297 8.610482 40 1 0 1.518685 5.981636 7.102203 41 1 0 1.954240 8.675748 2.416293 42 1 0 0.458285 10.829814 -0.980536 43 1 0 -1.571537 11.487441 0.365449 44 1 0 -0.936403 11.085935 4.836456 45 1 0 -0.261749 10.100244 6.145892 46 1 0 -0.501702 6.497706 3.619287 47 1 0 -2.277076 6.519695 3.623599 48 1 0 -1.384558 7.432892 2.396304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929781 0.000000 3 F 8.719431 5.423021 0.000000 4 O 4.639474 4.245504 4.795430 0.000000 5 N 5.454003 3.898689 5.607938 2.845718 0.000000 6 N 5.932512 5.199985 6.215793 3.091650 1.350457 7 N 7.641383 5.351445 5.660760 4.495549 2.192000 8 N 2.555943 5.262576 7.405263 2.753596 4.358941 9 N 9.350260 12.684233 13.133283 9.000371 10.123731 10 C 7.216421 5.864794 6.193900 4.066674 2.082792 11 C 6.611060 4.042224 5.252945 3.805111 1.345833 12 C 4.099513 3.018736 5.830031 2.422211 1.445669 13 C 4.040650 2.885666 4.882016 1.403447 2.498965 14 C 2.848400 3.004087 5.880670 2.437939 3.846233 15 C 3.707795 3.803792 5.601852 2.959791 5.056203 16 C 1.737551 4.229695 7.162397 2.929527 4.260360 17 C 1.714966 6.343743 9.526336 4.974793 5.918492 18 C 2.543567 6.352017 8.774588 4.067046 5.323806 19 C 8.189607 11.569736 12.239080 7.968941 9.126942 20 C 3.983225 7.632809 9.469767 4.741726 6.023838 21 C 4.699535 8.721488 10.825038 6.064360 7.015006 22 C 6.074121 9.945681 11.620044 6.950708 7.919411 23 C 6.765195 10.213102 11.201045 6.755272 7.962811 24 C 6.297295 9.305963 9.897018 5.598309 7.103895 25 C 4.981991 7.988257 8.961154 4.460492 6.086304 26 C 5.270819 2.375068 3.626576 2.359116 3.022055 27 C 6.427163 3.624734 2.348338 2.649703 3.664613 28 C 7.597660 4.078737 1.344285 4.035393 4.684655 29 C 7.846358 3.617724 2.352374 4.948787 5.161507 30 C 6.934482 2.344112 3.609842 4.799055 4.724785 31 C 5.614340 1.354710 4.068556 3.687205 3.692463 32 H 7.998721 6.940030 6.844913 4.792968 3.124968 33 H 6.801211 3.438657 5.047159 4.291690 2.136168 34 H 4.099878 4.778753 5.742039 0.977952 3.231176 35 H 2.848224 2.287305 6.232776 3.356128 4.115994 36 H 2.449245 7.256174 10.606220 6.038874 6.844346 37 H 4.423260 8.731696 11.355263 6.567207 7.268790 38 H 6.770778 10.806746 12.667949 7.971977 8.766945 39 H 7.122755 9.745953 9.734954 5.786480 7.430327 40 H 4.926383 7.370929 7.952796 3.612774 5.593102 41 H 6.562687 4.513753 2.590180 2.250370 3.774952 42 H 8.879858 4.505265 2.596759 5.993091 6.131056 43 H 7.376834 2.555859 4.509731 5.768584 5.456417 44 H 4.171951 2.319095 6.149527 3.361194 2.073127 45 H 3.504253 3.843822 6.771967 2.724572 2.042784 46 H 4.200551 4.645967 5.473799 2.624004 5.181213 47 H 3.452063 4.385157 6.578154 3.941717 5.960264 48 H 4.604663 3.462616 4.887902 3.362884 5.263834 6 7 8 9 10 6 N 0.000000 7 N 2.262719 0.000000 8 N 4.418202 6.411675 0.000000 9 N 9.122157 11.198844 7.632251 0.000000 10 C 1.321743 1.358142 5.712036 9.881256 0.000000 11 C 2.203693 1.321968 5.649208 11.287821 2.086839 12 C 2.433149 3.602786 3.361309 10.020114 3.472327 13 C 3.302514 4.415332 2.963102 9.998758 4.294929 14 C 4.608958 5.898568 2.478039 10.051300 5.728730 15 C 5.742849 6.936474 3.179742 10.377774 6.787419 16 C 4.702436 6.425787 1.304836 8.893964 5.975327 17 C 6.014121 8.032053 2.306389 7.761577 7.330935 18 C 5.215024 7.346201 1.378639 6.862799 6.520187 19 C 8.191081 10.328839 6.487860 1.163059 9.037240 20 C 5.590418 7.831292 2.463089 5.393463 6.810040 21 C 6.497118 8.752569 3.731569 4.834853 7.671497 22 C 7.215425 9.465618 4.877299 3.513512 8.278839 23 C 7.139610 9.345989 5.090653 2.592310 8.107683 24 C 6.321430 8.485380 4.253522 3.508014 7.292221 25 C 5.495379 7.690090 2.872864 4.831721 6.603253 26 C 4.038502 4.381901 4.421821 11.333061 4.669799 27 C 4.414599 4.489287 5.178905 11.498311 4.795444 28 C 5.503522 5.072262 6.529153 12.811695 5.648858 29 C 6.197169 5.536272 7.204787 13.903659 6.326298 30 C 5.936096 5.445235 6.685863 13.777299 6.231135 31 C 4.925598 4.888255 5.360102 12.558484 5.452789 32 H 2.100933 2.150917 6.330087 9.571225 1.081884 33 H 3.232556 2.148971 6.147516 12.238227 3.146779 34 H 3.246855 5.026175 1.901078 8.153363 4.385026 35 H 5.085220 6.135162 3.321325 10.945680 6.144797 36 H 6.884450 8.923425 3.350265 7.718421 8.185414 37 H 6.867418 9.078852 4.071044 5.639819 8.067297 38 H 8.044092 10.274375 5.835156 3.498103 9.075039 39 H 6.582537 8.629649 4.894103 3.488694 7.430839 40 H 5.092751 7.179671 2.528228 5.644529 6.177668 41 H 4.201676 4.549411 4.921561 10.689388 4.593808 42 H 7.145989 6.264298 8.278280 14.904846 7.153704 43 H 6.733136 6.119063 7.447571 14.691124 7.001716 44 H 3.259625 3.959837 4.078153 10.953848 4.118018 45 H 2.517053 4.186742 2.748809 9.197166 3.747433 46 H 5.643677 6.965587 2.999448 9.654679 6.671360 47 H 6.639213 7.925526 3.480547 10.565200 7.746422 48 H 6.092325 6.950232 4.185239 11.339029 6.995271 11 12 13 14 15 11 C 0.000000 12 C 2.524283 0.000000 13 C 3.383270 1.553974 0.000000 14 C 4.794917 2.543451 1.565408 0.000000 15 C 5.892184 3.918099 2.562996 1.534428 0.000000 16 C 5.447734 2.967125 2.520681 1.504306 2.481360 17 C 7.211081 4.788843 4.816844 3.915639 4.671606 18 C 6.658233 4.376235 4.264909 3.671234 4.351928 19 C 10.330301 8.944858 8.917626 8.921810 9.278701 20 C 7.361418 5.349863 5.274624 4.934185 5.487548 21 C 8.346897 6.390615 6.518813 6.145304 6.777115 22 C 9.219369 7.467481 7.584403 7.344171 7.895675 23 C 9.217209 7.657637 7.618777 7.544741 7.948030 24 C 8.333701 6.814950 6.588352 6.601510 6.887913 25 C 7.364218 5.619586 5.334146 5.239574 5.575856 26 C 3.311153 2.517941 1.524670 2.537460 2.997726 27 C 3.728934 3.585353 2.534123 3.623734 3.666881 28 C 4.396502 4.727070 3.809174 4.771177 4.658643 29 C 4.708639 5.088024 4.353707 5.125991 5.095630 30 C 4.378874 4.399685 3.851057 4.423467 4.634505 31 C 3.684297 3.114481 2.564137 3.126199 3.613828 32 H 3.131672 4.459038 5.221251 6.632566 7.639002 33 H 1.081088 2.859967 3.586256 4.870307 5.913049 34 H 4.385737 2.658319 1.922006 2.471982 3.070030 35 H 4.911517 2.736727 2.168749 1.093591 2.155100 36 H 8.132358 5.748880 5.876945 4.951880 5.669645 37 H 8.593090 6.545048 6.810886 6.309949 7.051567 38 H 10.055077 8.327868 8.545652 8.274364 8.873533 39 H 8.580809 7.271892 6.929958 7.078451 7.231951 40 H 6.819218 5.135732 4.619664 4.617627 4.805921 41 H 4.012942 3.824526 2.725467 3.864329 3.821438 42 H 5.541747 6.136141 5.437566 6.176776 6.059427 43 H 5.028807 5.081275 4.700472 5.098143 5.346063 44 H 2.724630 1.091213 2.189537 2.815472 4.226604 45 H 3.301997 1.091341 2.177485 2.729310 4.175806 46 H 6.072349 4.223801 2.785014 2.169633 1.092427 47 H 6.844625 4.710819 3.514437 2.172048 1.093072 48 H 5.876258 4.241206 2.831063 2.174851 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433200 0.000000 18 C 2.229924 1.371789 0.000000 19 C 7.741336 6.611054 5.699803 0.000000 20 C 3.597533 2.535638 1.469450 4.230436 0.000000 21 C 4.721811 3.029087 2.502522 3.717913 1.402993 22 C 5.978780 4.406593 3.774223 2.452321 2.424805 23 C 6.328346 5.206780 4.270534 1.429277 2.801160 24 C 5.546533 4.943675 3.764586 2.452969 2.425003 25 C 4.163101 3.763209 2.486875 3.719120 1.402358 26 C 3.863826 6.247089 5.752048 10.281398 6.756366 27 C 4.871597 7.235710 6.547695 10.513055 7.360856 28 C 6.126728 8.529424 7.901318 11.847929 8.741393 29 C 6.578528 8.992148 8.550564 12.899809 9.541580 30 C 5.874008 8.223680 7.964036 12.721379 9.090968 31 C 4.532262 6.861641 6.611348 11.481135 7.762465 32 H 6.758876 7.926058 7.027542 8.821877 7.105105 33 H 5.729355 7.629693 7.210682 11.251074 8.062463 34 H 2.421920 4.170501 3.152859 7.092854 3.764781 35 H 2.120043 4.265578 4.333025 9.802175 5.702155 36 H 3.491994 1.080559 2.215496 6.606655 2.939980 37 H 4.826804 2.742419 2.728970 4.583412 2.162944 38 H 6.865781 5.070123 4.648155 2.674519 3.408140 39 H 6.189216 5.882576 4.634138 2.675975 3.408357 40 H 3.786361 4.033947 2.687749 4.593319 2.152291 41 H 4.887928 7.130280 6.267095 9.747540 6.893664 42 H 7.642877 10.059022 9.627206 13.917268 10.612087 43 H 6.520037 8.786505 8.667622 13.616771 9.869264 44 H 3.384929 5.147837 5.004977 9.862327 6.118432 45 H 2.550644 3.923331 3.525607 8.106955 4.464745 46 H 2.766741 4.795298 4.194140 8.593408 5.095939 47 H 2.691275 4.480968 4.402901 9.456645 5.595065 48 H 3.436328 5.705996 5.407608 10.256282 6.534353 21 22 23 24 25 21 C 0.000000 22 C 1.385251 0.000000 23 C 2.411762 1.402632 0.000000 24 C 2.789936 2.427678 1.401737 0.000000 25 C 2.415296 2.789983 2.411851 1.386259 0.000000 26 C 8.027785 9.067798 9.022374 7.914947 6.705949 27 C 8.691756 9.598182 9.352718 8.131560 7.048472 28 C 10.075413 10.981858 10.711956 9.469041 8.410595 29 C 10.839089 11.845060 11.701533 10.513413 9.373785 30 C 10.322873 11.428819 11.448356 10.354986 9.126400 31 C 8.968695 10.098634 10.179730 9.138747 7.878327 32 H 7.873174 8.311194 8.035822 7.276941 6.781457 33 H 9.076019 10.033350 10.087996 9.186673 8.136933 34 H 5.095616 5.990890 5.838688 4.722164 3.527793 35 H 6.801329 8.071506 8.402287 7.546915 6.172389 36 H 2.933169 4.253028 5.274679 5.286574 4.289647 37 H 1.085102 2.133278 3.389903 3.874791 3.403687 38 H 2.147394 1.084649 2.159034 3.410033 3.874601 39 H 3.874682 3.410295 2.158318 1.084755 2.148415 40 H 3.397296 3.874188 3.395199 2.143022 1.084228 41 H 8.242457 9.034378 8.657555 7.384191 6.402187 42 H 11.916504 12.911378 12.738917 11.530251 10.412600 43 H 11.054741 12.212780 12.315286 11.267800 10.006659 44 H 7.080062 8.234772 8.546540 7.771696 6.539446 45 H 5.403072 6.501628 6.800416 6.083339 4.895656 46 H 6.451983 7.442565 7.325316 6.169530 4.936778 47 H 6.791638 7.951537 8.110659 7.146866 5.832245 48 H 7.838836 8.944392 8.947979 7.836602 6.552494 26 27 28 29 30 26 C 0.000000 27 C 1.395869 0.000000 28 C 2.410073 1.386657 0.000000 29 C 2.829142 2.430516 1.386376 0.000000 30 C 2.445772 2.787382 2.382998 1.391453 0.000000 31 C 1.396749 2.381141 2.724306 2.396823 1.385648 32 H 5.641754 5.631027 6.458241 7.225240 7.234453 33 H 3.151408 3.663100 4.076063 4.079928 3.615723 34 H 3.195596 3.612881 4.997998 5.879790 5.635255 35 H 2.765937 4.044978 5.003116 5.059847 4.105646 36 H 7.302075 8.312305 9.600989 10.033601 9.220901 37 H 8.331220 9.136627 10.507296 11.157213 10.516410 38 H 10.045402 10.621492 12.007265 12.840893 12.378429 39 H 8.137842 8.169350 9.452401 10.589213 10.572828 40 H 5.888731 6.114302 7.453787 8.466168 8.310994 41 H 2.147511 1.082760 2.148385 3.405951 3.870055 42 H 3.913091 3.407050 2.148927 1.084143 2.164747 43 H 3.413041 3.871306 3.380892 2.164690 1.084454 44 H 2.741396 3.989809 4.929238 4.987340 4.053941 45 H 3.462563 4.490550 5.716422 6.140586 5.435821 46 H 3.321422 3.653377 4.732962 5.436480 5.218182 47 H 4.008007 4.729498 5.641375 5.960649 5.404374 48 H 2.666951 3.196188 3.931228 4.235546 3.843918 31 32 33 34 35 31 C 0.000000 32 H 6.492505 0.000000 33 H 3.114913 4.162698 0.000000 34 H 4.433896 5.017710 4.961193 0.000000 35 H 2.833523 7.122966 4.783630 3.475210 0.000000 36 H 7.860864 8.730204 8.556644 5.213138 5.209339 37 H 9.138773 8.335459 9.257207 5.623978 6.812894 38 H 11.032240 9.064065 10.872913 7.014485 8.938993 39 H 9.434086 7.326792 9.458114 5.012042 8.086106 40 H 7.122488 6.425218 7.552121 2.744189 5.633566 41 H 3.369700 5.286705 4.217483 3.174459 4.525355 42 H 3.390744 8.009221 4.847472 6.934047 6.066859 43 H 2.136427 8.025373 4.126817 6.556064 4.577261 44 H 2.809216 5.155062 2.686143 3.640482 2.562106 45 H 4.107476 4.596447 3.791363 2.553593 3.018196 46 H 4.243868 7.416145 6.246465 2.649910 3.063117 47 H 4.426393 8.594652 6.834401 3.877591 2.514742 48 H 3.061542 7.891159 5.736145 3.746357 2.475930 36 37 38 39 40 36 H 0.000000 37 H 2.315736 0.000000 38 H 4.713723 2.457494 0.000000 39 H 6.300137 4.959505 4.305624 0.000000 40 H 4.761245 4.300569 4.958817 2.472843 0.000000 41 H 8.207266 8.798320 10.079644 7.320114 5.422702 42 H 11.096591 12.240473 13.912468 11.564544 9.484722 43 H 9.734932 11.165068 13.131063 11.537806 9.232942 44 H 6.041480 7.093282 9.041262 8.286003 6.100404 45 H 4.830998 5.506487 7.319688 6.655335 4.587746 46 H 5.804880 6.884272 8.467095 6.398466 4.059433 47 H 5.369414 6.973429 8.879848 7.567791 5.176678 48 H 6.701211 8.115441 9.932832 8.104206 5.716682 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.954057 2.522761 0.000000 44 H 4.474595 5.987333 4.533708 0.000000 45 H 4.566147 7.199771 6.087149 1.772390 0.000000 46 H 3.496099 6.391174 6.052228 4.766792 4.406766 47 H 4.900019 6.874401 5.982627 4.911107 4.821187 48 H 3.562677 5.132075 4.538579 4.415870 4.736548 46 47 48 46 H 0.000000 47 H 1.775516 0.000000 48 H 1.774738 1.771093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294103 0.0725843 0.0656321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8988420957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.004291 -0.000271 -0.000392 Rot= 1.000000 -0.000004 0.000021 -0.000123 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2843 2417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3111 1484. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20794770 A.U. after 8 cycles NFock= 8 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 0.000064763 0.000087324 0.000078127 2 9 0.000024121 0.000123662 -0.000026181 3 9 0.000045123 -0.000018110 -0.000022442 4 8 0.000142871 0.000107473 -0.000082320 5 7 0.000088002 -0.000012410 0.000008508 6 7 0.000021538 -0.000015183 -0.000060224 7 7 0.000106700 -0.000029188 -0.000070294 8 7 -0.000089406 -0.000143361 0.000165037 9 7 -0.000084232 0.000137623 0.000349574 10 6 -0.000009375 0.000083067 0.000091290 11 6 -0.000075083 0.000121741 -0.000002354 12 6 -0.000058201 0.000145154 0.000037404 13 6 0.000096323 -0.000089105 -0.000069065 14 6 -0.000155854 -0.000113746 0.000066425 15 6 -0.000060191 -0.000025867 -0.000035024 16 6 -0.000231859 -0.000087979 -0.000001801 17 6 -0.000047442 -0.000076773 -0.000000875 18 6 -0.000046503 0.000064996 -0.000025460 19 6 0.000222408 -0.000299522 -0.000730861 20 6 -0.000052189 0.000025412 -0.000001461 21 6 -0.000067455 0.000008264 0.000125077 22 6 -0.000096626 0.000062945 0.000013125 23 6 -0.000159912 0.000153801 0.000340397 24 6 0.000133102 -0.000037425 -0.000073924 25 6 0.000097827 -0.000056653 -0.000018158 26 6 -0.000026259 0.000110618 -0.000028439 27 6 0.000006188 0.000027986 0.000025162 28 6 0.000002451 0.000000680 -0.000026379 29 6 -0.000047684 0.000026510 0.000042248 30 6 -0.000020592 0.000029348 0.000002419 31 6 0.000026730 -0.000127092 -0.000080386 32 1 0.000000051 -0.000010559 0.000001721 33 1 0.000005786 0.000003237 0.000033163 34 1 0.000246289 -0.000031859 0.000029204 35 1 0.000033696 -0.000146493 0.000069673 36 1 -0.000022627 -0.000010252 -0.000003169 37 1 0.000013541 -0.000027067 0.000012250 38 1 -0.000035670 0.000014475 0.000001082 39 1 0.000009626 -0.000001240 -0.000030829 40 1 0.000023360 -0.000027623 0.000024007 41 1 -0.000010706 -0.000016437 -0.000007691 42 1 0.000001008 0.000003347 -0.000012496 43 1 0.000008230 0.000000261 -0.000004153 44 1 0.000002760 -0.000000904 0.000003796 45 1 -0.000021994 0.000065291 -0.000078281 46 1 -0.000014433 -0.000019587 -0.000017446 47 1 0.000021018 0.000034160 -0.000002889 48 1 -0.000009221 -0.000012944 -0.000007088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730861 RMS 0.000104990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769636 RMS 0.000122786 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 6.69D-06 DEPred=-9.50D-08 R=-7.05D+01 Trust test=-7.05D+01 RLast= 1.93D-02 DXMaxT set to 7.24D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00309 0.00563 0.00736 0.00831 Eigenvalues --- 0.01032 0.01167 0.01259 0.01471 0.01596 Eigenvalues --- 0.01703 0.01768 0.01791 0.01978 0.02058 Eigenvalues --- 0.02069 0.02131 0.02137 0.02143 0.02167 Eigenvalues --- 0.02172 0.02174 0.02191 0.02201 0.02209 Eigenvalues --- 0.02218 0.02228 0.02232 0.02243 0.02250 Eigenvalues --- 0.02256 0.02261 0.02307 0.02438 0.02461 Eigenvalues --- 0.02512 0.02910 0.04130 0.04398 0.04938 Eigenvalues --- 0.05165 0.05411 0.05528 0.05611 0.05876 Eigenvalues --- 0.06352 0.06866 0.07766 0.09579 0.12704 Eigenvalues --- 0.15361 0.15787 0.15975 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16011 0.16055 0.16197 0.16895 Eigenvalues --- 0.18356 0.18683 0.20693 0.21345 0.22025 Eigenvalues --- 0.22160 0.22436 0.22986 0.23463 0.23533 Eigenvalues --- 0.23823 0.24173 0.24518 0.24858 0.24988 Eigenvalues --- 0.24999 0.24999 0.25125 0.25263 0.25574 Eigenvalues --- 0.26366 0.27288 0.28689 0.29062 0.29148 Eigenvalues --- 0.30166 0.30971 0.33342 0.34390 0.34466 Eigenvalues --- 0.34539 0.34578 0.34598 0.34765 0.35286 Eigenvalues --- 0.35344 0.35414 0.35449 0.35484 0.35493 Eigenvalues --- 0.35627 0.35757 0.35819 0.35880 0.35971 Eigenvalues --- 0.36013 0.38337 0.41001 0.41598 0.42349 Eigenvalues --- 0.42866 0.43072 0.44470 0.45398 0.46464 Eigenvalues --- 0.46614 0.46692 0.46883 0.46940 0.47443 Eigenvalues --- 0.47625 0.47996 0.48368 0.49687 0.51958 Eigenvalues --- 0.52262 0.53484 0.54182 0.56236 0.59248 Eigenvalues --- 0.63060 0.64245 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.90654528D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44874 0.71194 -0.02926 3.00000 -1.05097 RFO-DIIS coefs: -0.71501 -0.44842 -0.91702 Iteration 1 RMS(Cart)= 0.00318222 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28349 0.00004 0.00007 -0.00016 -0.00008 3.28341 R2 3.24082 -0.00006 -0.00008 0.00005 -0.00002 3.24079 R3 2.56003 0.00000 -0.00007 0.00004 -0.00003 2.56000 R4 2.54033 0.00005 0.00017 -0.00016 0.00002 2.54035 R5 2.65213 0.00026 0.00046 -0.00053 -0.00007 2.65206 R6 1.84806 -0.00001 -0.00006 0.00020 0.00015 1.84821 R7 2.55199 0.00000 0.00004 -0.00005 -0.00002 2.55198 R8 2.54326 0.00009 -0.00008 0.00005 -0.00003 2.54323 R9 2.73192 0.00019 0.00017 -0.00012 0.00005 2.73197 R10 2.49773 0.00003 -0.00000 0.00001 0.00001 2.49774 R11 2.56652 0.00002 0.00001 0.00003 0.00004 2.56656 R12 2.49816 0.00008 0.00012 -0.00008 0.00004 2.49819 R13 2.46578 0.00008 -0.00012 0.00023 0.00011 2.46590 R14 2.60525 0.00004 -0.00009 0.00015 0.00006 2.60531 R15 2.19786 0.00010 0.00002 0.00001 0.00003 2.19789 R16 2.04446 -0.00000 0.00000 0.00001 0.00001 2.04447 R17 2.04296 -0.00003 0.00000 -0.00002 -0.00002 2.04294 R18 2.93659 0.00025 -0.00005 0.00011 0.00006 2.93665 R19 2.06209 -0.00000 0.00000 -0.00003 -0.00003 2.06206 R20 2.06234 -0.00009 0.00005 -0.00012 -0.00007 2.06227 R21 2.95819 0.00076 -0.00016 0.00035 0.00019 2.95838 R22 2.88121 0.00018 0.00020 -0.00022 -0.00002 2.88119 R23 2.89965 0.00006 0.00008 -0.00010 -0.00002 2.89963 R24 2.84273 0.00031 -0.00041 0.00062 0.00021 2.84294 R25 2.06659 -0.00013 -0.00001 -0.00009 -0.00010 2.06649 R26 2.06439 -0.00000 0.00001 0.00000 0.00001 2.06440 R27 2.06561 -0.00004 0.00003 -0.00008 -0.00005 2.06556 R28 2.06493 0.00000 -0.00007 0.00011 0.00004 2.06497 R29 2.59231 -0.00002 0.00010 -0.00014 -0.00004 2.59227 R30 2.04196 0.00001 -0.00001 0.00002 0.00002 2.04198 R31 2.77686 0.00003 -0.00001 0.00001 0.00000 2.77686 R32 2.70094 -0.00007 0.00002 -0.00011 -0.00009 2.70085 R33 2.65127 0.00010 -0.00003 0.00013 0.00009 2.65136 R34 2.65007 0.00015 -0.00006 0.00021 0.00014 2.65022 R35 2.61775 -0.00004 0.00008 -0.00014 -0.00006 2.61769 R36 2.05055 -0.00002 -0.00001 -0.00001 -0.00002 2.05053 R37 2.65059 0.00015 -0.00006 0.00019 0.00013 2.65072 R38 2.04969 0.00001 -0.00002 0.00003 0.00001 2.04970 R39 2.64890 0.00004 -0.00002 0.00008 0.00006 2.64896 R40 2.61965 -0.00006 0.00006 -0.00011 -0.00006 2.61959 R41 2.04989 0.00002 -0.00003 0.00006 0.00002 2.04991 R42 2.04889 -0.00002 -0.00000 0.00000 -0.00000 2.04889 R43 2.63781 0.00003 0.00005 -0.00005 0.00000 2.63781 R44 2.63947 0.00006 0.00002 -0.00002 0.00001 2.63948 R45 2.62040 0.00004 -0.00005 0.00008 0.00003 2.62043 R46 2.04612 -0.00000 -0.00003 0.00005 0.00002 2.04614 R47 2.61987 0.00002 -0.00005 0.00008 0.00004 2.61991 R48 2.62946 -0.00004 -0.00001 -0.00001 -0.00002 2.62945 R49 2.04873 0.00001 -0.00000 0.00002 0.00001 2.04875 R50 2.61850 -0.00001 0.00003 -0.00003 -0.00000 2.61849 R51 2.04932 -0.00000 -0.00001 0.00000 -0.00000 2.04932 A1 1.56413 0.00011 -0.00030 0.00045 0.00015 1.56428 A2 1.85438 0.00043 0.00141 -0.00211 -0.00070 1.85368 A3 1.91344 -0.00004 0.00004 -0.00002 0.00001 1.91345 A4 2.11050 0.00003 -0.00003 0.00013 0.00009 2.11059 A5 2.25875 0.00001 -0.00000 -0.00009 -0.00010 2.25865 A6 1.78742 0.00005 -0.00006 0.00010 0.00004 1.78746 A7 1.78484 -0.00001 -0.00009 0.00012 0.00003 1.78488 A8 1.96124 0.00005 -0.00029 0.00033 0.00005 1.96130 A9 2.01053 -0.00000 0.00008 -0.00015 -0.00006 2.01046 A10 2.12145 -0.00001 -0.00002 0.00003 0.00001 2.12145 A11 2.15118 0.00001 -0.00005 0.00011 0.00006 2.15124 A12 1.92855 0.00001 0.00003 -0.00005 -0.00003 1.92852 A13 2.14607 -0.00001 0.00007 -0.00013 -0.00008 2.14599 A14 2.20851 -0.00000 -0.00005 0.00018 0.00011 2.20861 A15 1.96847 0.00013 0.00015 -0.00025 -0.00010 1.96837 A16 1.89905 -0.00006 -0.00020 0.00027 0.00007 1.89912 A17 1.85738 -0.00003 -0.00003 0.00020 0.00018 1.85756 A18 1.92884 -0.00002 0.00009 -0.00013 -0.00005 1.92879 A19 1.91219 -0.00002 -0.00005 0.00008 0.00003 1.91222 A20 1.89539 -0.00000 0.00002 -0.00016 -0.00014 1.89525 A21 1.91761 -0.00004 -0.00033 0.00054 0.00020 1.91781 A22 1.92485 0.00026 -0.00020 0.00018 -0.00004 1.92481 A23 1.87237 -0.00013 0.00051 -0.00066 -0.00015 1.87222 A24 1.90673 0.00004 -0.00038 0.00051 0.00012 1.90685 A25 1.91535 -0.00004 0.00009 -0.00038 -0.00029 1.91506 A26 1.92677 -0.00010 0.00036 -0.00021 0.00015 1.92692 A27 1.94678 -0.00015 0.00049 -0.00072 -0.00024 1.94654 A28 1.92655 0.00067 -0.00073 0.00080 0.00006 1.92662 A29 1.88465 -0.00017 0.00020 -0.00004 0.00017 1.88482 A30 1.91084 -0.00028 -0.00020 0.00049 0.00025 1.91109 A31 1.90286 0.00011 0.00026 -0.00037 -0.00012 1.90274 A32 1.89103 -0.00018 0.00004 -0.00018 -0.00013 1.89089 A33 1.92393 0.00005 0.00027 -0.00032 -0.00005 1.92388 A34 1.92660 -0.00003 -0.00014 0.00012 -0.00002 1.92658 A35 1.93085 0.00002 0.00003 -0.00001 0.00001 1.93086 A36 1.89654 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0.00055 -0.83261 D7 -2.93229 -0.00009 0.00084 -0.00036 0.00048 -2.93180 D8 0.00214 0.00001 0.00040 -0.00033 0.00006 0.00220 D9 3.11282 0.00003 0.00002 0.00027 0.00033 3.11315 D10 -0.00361 0.00003 0.00042 -0.00034 0.00008 -0.00353 D11 -3.13419 0.00001 0.00018 -0.00024 -0.00007 -3.13426 D12 -3.11087 0.00001 0.00076 -0.00101 -0.00022 -3.11109 D13 0.04174 -0.00001 0.00052 -0.00091 -0.00038 0.04136 D14 -1.56966 0.00001 0.00006 0.00015 0.00020 -1.56946 D15 2.56682 -0.00001 -0.00000 0.00029 0.00028 2.56710 D16 0.52746 0.00004 0.00007 0.00023 0.00031 0.52777 D17 1.53424 0.00003 -0.00035 0.00088 0.00053 1.53477 D18 -0.61247 0.00002 -0.00041 0.00102 0.00061 -0.61186 D19 -2.65182 0.00006 -0.00034 0.00097 0.00063 -2.65119 D20 -0.00006 -0.00004 -0.00110 0.00091 -0.00018 -0.00024 D21 3.13322 0.00001 0.00023 -0.00022 0.00001 3.13323 D22 -0.00201 0.00005 0.00135 -0.00111 0.00023 -0.00178 D23 -3.13513 0.00000 -0.00001 0.00004 0.00003 -3.13510 D24 0.00328 -0.00005 -0.00100 0.00082 -0.00018 0.00310 D25 3.13337 -0.00003 -0.00074 0.00072 -0.00002 3.13336 D26 -0.00982 0.00004 0.00207 -0.00198 0.00009 -0.00973 D27 -3.12571 0.00011 0.00050 -0.00067 -0.00020 -3.12591 D28 0.01450 -0.00001 -0.00090 0.00134 0.00043 0.01494 D29 -3.13982 -0.00004 -0.00114 0.00143 0.00029 -3.13954 D30 0.91943 -0.00015 0.00091 -0.00039 0.00052 0.91995 D31 3.03318 0.00017 0.00018 0.00049 0.00067 3.03386 D32 -1.13529 0.00005 0.00044 0.00032 0.00076 -1.13453 D33 3.04944 -0.00016 0.00083 -0.00031 0.00051 3.04995 D34 -1.12000 0.00017 0.00009 0.00058 0.00067 -1.11933 D35 0.99472 0.00005 0.00035 0.00040 0.00075 0.99547 D36 -1.14591 -0.00019 0.00088 -0.00054 0.00034 -1.14557 D37 0.96784 0.00014 0.00014 0.00034 0.00049 0.96833 D38 3.08256 0.00002 0.00040 0.00017 0.00057 3.08313 D39 -1.05606 0.00004 0.00056 0.00025 0.00082 -1.05524 D40 1.07241 0.00004 0.00006 0.00094 0.00101 1.07342 D41 3.13665 0.00010 -0.00017 0.00117 0.00100 3.13765 D42 3.11778 -0.00011 0.00138 -0.00086 0.00052 3.11830 D43 -1.03694 -0.00010 0.00088 -0.00017 0.00072 -1.03622 D44 1.02730 -0.00004 0.00065 0.00005 0.00070 1.02800 D45 1.01002 -0.00002 0.00129 -0.00058 0.00070 1.01072 D46 3.13849 -0.00001 0.00078 0.00011 0.00090 3.13939 D47 -1.08046 0.00004 0.00055 0.00033 0.00088 -1.07957 D48 -0.01579 0.00015 0.00206 0.00056 0.00263 -0.01316 D49 3.14062 0.00016 0.00257 0.00031 0.00288 -3.13969 D50 2.06690 0.00001 0.00200 0.00062 0.00262 2.06952 D51 -1.05988 0.00001 0.00251 0.00036 0.00287 -1.05701 D52 -2.11368 -0.00003 0.00181 0.00087 0.00268 -2.11101 D53 1.04272 -0.00002 0.00232 0.00061 0.00293 1.04565 D54 1.00516 0.00027 -0.00056 0.00075 0.00020 1.00536 D55 3.10050 0.00027 -0.00060 0.00081 0.00021 3.10071 D56 -1.09197 0.00025 -0.00077 0.00095 0.00018 -1.09179 D57 -1.13235 -0.00028 0.00022 -0.00012 0.00011 -1.13224 D58 0.96299 -0.00029 0.00018 -0.00006 0.00012 0.96311 D59 3.05371 -0.00030 0.00001 0.00008 0.00009 3.05380 D60 3.08485 0.00004 0.00016 0.00003 0.00019 3.08504 D61 -1.10299 0.00004 0.00012 0.00009 0.00020 -1.10279 D62 0.98773 0.00002 -0.00005 0.00023 0.00017 0.98790 D63 2.37796 -0.00005 -0.00005 0.00063 0.00058 2.37855 D64 -0.79167 -0.00012 0.00172 -0.00081 0.00090 -0.79077 D65 -1.75569 0.00002 -0.00011 0.00060 0.00049 -1.75520 D66 1.35786 -0.00006 0.00165 -0.00085 0.00081 1.35867 D67 0.31763 -0.00011 0.00009 0.00032 0.00041 0.31804 D68 -2.85200 -0.00019 0.00186 -0.00112 0.00073 -2.85127 D69 -0.01242 -0.00002 -0.00068 -0.00007 -0.00075 -0.01317 D70 -3.14028 0.00001 -0.00042 -0.00017 -0.00059 -3.14088 D71 3.10342 -0.00002 0.00015 -0.00039 -0.00024 3.10318 D72 -0.02444 0.00002 0.00041 -0.00049 -0.00008 -0.02452 D73 2.86072 0.00003 0.00023 -0.00010 0.00014 2.86086 D74 -0.28154 0.00001 0.00014 0.00011 0.00025 -0.28130 D75 -0.29531 -0.00001 -0.00003 0.00000 -0.00003 -0.29534 D76 2.84561 -0.00002 -0.00012 0.00020 0.00008 2.84568 D77 3.13043 -0.00001 -0.00009 0.00025 0.00015 3.13058 D78 -0.03078 -0.00000 -0.00001 0.00020 0.00019 -0.03058 D79 -0.01049 0.00000 0.00000 0.00005 0.00004 -0.01045 D80 3.11148 0.00001 0.00008 0.00000 0.00009 3.11157 D81 -3.13360 0.00001 0.00012 -0.00028 -0.00016 -3.13376 D82 -0.00043 0.00000 0.00016 -0.00037 -0.00021 -0.00064 D83 0.00734 -0.00000 0.00002 -0.00008 -0.00006 0.00728 D84 3.14050 -0.00001 0.00007 -0.00017 -0.00010 3.14040 D85 0.00646 -0.00000 -0.00005 0.00003 -0.00003 0.00644 D86 3.13811 0.00001 0.00004 0.00001 0.00004 3.13815 D87 -3.11576 -0.00001 -0.00014 0.00007 -0.00007 -3.11583 D88 0.01589 -0.00000 -0.00006 0.00005 -0.00000 0.01589 D89 3.13865 0.00002 0.00012 -0.00003 0.00009 3.13875 D90 0.00084 0.00001 0.00009 -0.00007 0.00002 0.00086 D91 0.00696 0.00001 0.00004 -0.00001 0.00003 0.00699 D92 -3.13085 -0.00000 0.00001 -0.00005 -0.00004 -3.13089 D93 3.14143 -0.00002 -0.00010 -0.00001 -0.00011 3.14132 D94 0.00326 -0.00001 -0.00006 0.00003 -0.00003 0.00324 D95 -0.00394 -0.00001 -0.00007 0.00003 -0.00004 -0.00398 D96 3.14107 0.00000 -0.00003 0.00007 0.00005 3.14112 D97 -0.00022 0.00000 0.00001 0.00004 0.00006 -0.00016 D98 -3.13334 0.00001 -0.00002 0.00013 0.00010 -3.13324 D99 3.13794 -0.00001 -0.00004 0.00001 -0.00003 3.13792 D100 0.00482 0.00000 -0.00007 0.00009 0.00002 0.00484 D101 -3.12754 -0.00001 0.00013 -0.00005 0.00008 -3.12746 D102 0.01334 0.00001 0.00035 -0.00003 0.00032 0.01366 D103 0.00006 -0.00001 -0.00035 0.00019 -0.00016 -0.00010 D104 3.14094 0.00001 -0.00013 0.00021 0.00008 3.14102 D105 -0.01289 0.00006 0.00016 0.00029 0.00044 -0.01245 D106 3.12807 -0.00001 -0.00011 -0.00005 -0.00017 3.12790 D107 -3.14013 0.00007 0.00063 0.00004 0.00068 -3.13945 D108 0.00083 -0.00000 0.00037 -0.00030 0.00007 0.00090 D109 3.14089 0.00001 0.00015 -0.00008 0.00006 3.14096 D110 -0.00075 0.00001 0.00006 0.00009 0.00014 -0.00061 D111 0.00002 -0.00001 -0.00010 -0.00009 -0.00018 -0.00016 D112 3.14156 -0.00001 -0.00018 0.00008 -0.00010 3.14146 D113 -3.14110 0.00000 0.00015 -0.00010 0.00005 -3.14104 D114 0.00041 -0.00000 -0.00009 0.00010 0.00002 0.00043 D115 0.00055 -0.00000 0.00024 -0.00027 -0.00003 0.00052 D116 -3.14113 -0.00001 -0.00000 -0.00007 -0.00006 -3.14119 D117 0.00033 -0.00001 -0.00023 0.00016 -0.00006 0.00026 D118 -3.14041 -0.00002 -0.00031 0.00015 -0.00017 -3.14058 D119 -3.14118 -0.00000 0.00000 -0.00004 -0.00003 -3.14120 D120 0.00127 -0.00001 -0.00008 -0.00006 -0.00013 0.00114 D121 3.13993 -0.00006 -0.00034 -0.00021 -0.00056 3.13937 D122 -0.00104 0.00001 -0.00008 0.00012 0.00004 -0.00100 D123 -0.00250 -0.00005 -0.00026 -0.00019 -0.00045 -0.00295 D124 3.13972 0.00002 0.00000 0.00014 0.00014 3.13986 Item Value Threshold Converged? Maximum Force 0.000770 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.019679 0.000006 NO RMS Displacement 0.003183 0.000004 NO Predicted change in Energy=-4.725393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977567 7.949404 6.684505 2 9 0 -1.997735 10.823484 2.798095 3 9 0 2.381385 9.360399 -0.046507 4 8 0 1.072950 8.414558 4.468725 5 7 0 1.117426 11.188469 5.104157 6 7 0 2.116413 10.908759 5.968738 7 7 0 2.713950 12.599079 4.588320 8 7 0 -0.493677 7.381338 6.484879 9 7 0 3.783370 4.255258 11.981177 10 6 0 3.047165 11.779550 5.618827 11 6 0 1.491553 12.193164 4.290618 12 6 0 -0.110951 10.426251 5.116309 13 6 0 -0.060621 9.188969 4.177409 14 6 0 -1.361936 8.340549 4.371247 15 6 0 -1.381706 7.119605 3.442083 16 6 0 -1.483252 7.886069 5.800233 17 6 0 -2.191007 7.255774 8.041437 18 6 0 -0.867595 7.025615 7.763307 19 6 0 2.996295 4.727561 11.266904 20 6 0 0.125006 6.441843 8.676127 21 6 0 -0.109014 6.376280 10.057960 22 6 0 0.826126 5.812684 10.910433 23 6 0 2.026874 5.306837 10.390916 24 6 0 2.276217 5.374332 9.013155 25 6 0 1.331373 5.937218 8.169318 26 6 0 0.064330 9.647163 2.728605 27 6 0 1.179589 9.288289 1.969748 28 6 0 1.295093 9.722340 0.657832 29 6 0 0.333284 10.513674 0.048898 30 6 0 -0.783963 10.879050 0.793463 31 6 0 -0.897259 10.445165 2.104541 32 1 0 3.998321 11.828385 6.132051 33 1 0 0.850164 12.594527 3.518443 34 1 0 0.889329 7.971731 5.321210 35 1 0 -2.219009 8.978848 4.139235 36 1 0 -2.740911 7.039515 8.946127 37 1 0 -1.022472 6.785178 10.477271 38 1 0 0.637551 5.769442 11.977692 39 1 0 3.205011 4.983523 8.611495 40 1 0 1.520098 5.982763 7.102615 41 1 0 1.950828 8.670849 2.412865 42 1 0 0.457380 10.833942 -0.979407 43 1 0 -1.568901 11.495788 0.369738 44 1 0 -0.935968 11.084024 4.838112 45 1 0 -0.260121 10.097598 6.146203 46 1 0 -0.501608 6.496779 3.617934 47 1 0 -2.276992 6.518844 3.621794 48 1 0 -1.384172 7.432546 2.395121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931996 0.000000 3 F 8.718704 5.423013 0.000000 4 O 4.640338 4.245355 4.795200 0.000000 5 N 5.455091 3.892990 5.609704 2.846109 0.000000 6 N 5.934537 5.194849 6.216977 3.091907 1.350448 7 N 7.642437 5.343933 5.664033 4.496376 2.191985 8 N 2.555828 5.263358 7.405517 2.754404 4.358474 9 N 9.349423 12.684311 13.141279 9.004614 10.122750 10 C 7.218247 5.858465 6.196093 4.067362 2.082824 11 C 6.611598 4.034697 5.256141 3.805892 1.345819 12 C 4.100183 3.015271 5.831162 2.422375 1.445695 13 C 4.041117 2.885578 4.882033 1.403410 2.498931 14 C 2.848582 3.007326 5.879549 2.437961 3.846433 15 C 3.707916 3.809584 5.599310 2.959094 5.056067 16 C 1.737506 4.231540 7.161943 2.930253 4.260738 17 C 1.714953 6.344962 9.526334 4.975988 5.919411 18 C 2.543459 6.352508 8.774981 4.068064 5.323602 19 C 8.189364 11.568118 12.240694 7.969218 9.124304 20 C 3.983123 7.632567 9.470669 4.742619 6.022817 21 C 4.699310 8.720696 10.826233 6.065572 7.014377 22 C 6.073888 9.944462 11.621517 6.951710 7.918128 23 C 6.764989 10.211847 11.202538 6.755757 7.960560 24 C 6.297289 9.305208 9.898347 5.598452 7.101214 25 C 4.982020 7.988028 8.962170 4.460760 6.084128 26 C 5.271117 2.375010 3.626600 2.358951 3.021239 27 C 6.426779 3.624689 2.348361 2.649465 3.665934 28 C 7.597349 4.078720 1.344294 4.035163 4.685179 29 C 7.846560 3.617695 2.352416 4.948562 5.160027 30 C 6.935351 2.344116 3.609886 4.798895 4.721558 31 C 5.615387 1.354692 4.068566 3.687066 3.689059 32 H 8.000920 6.933814 6.846899 4.793607 3.124998 33 H 6.800930 3.430164 5.051048 4.292413 2.136099 34 H 4.100239 4.778467 5.741692 0.978030 3.232111 35 H 2.848432 2.291353 6.231344 3.356186 4.116467 36 H 2.449252 7.257343 10.606219 6.040150 6.845533 37 H 4.422995 8.730910 11.356404 6.568736 7.269008 38 H 6.770461 10.805233 12.669542 7.973129 8.765934 39 H 7.122781 9.745221 9.736345 5.786210 7.427030 40 H 4.926610 7.371338 7.953628 3.612609 5.590649 41 H 6.561743 4.513690 2.590245 2.250093 3.778363 42 H 8.880032 4.505244 2.596810 5.992870 6.129527 43 H 7.378174 2.555936 4.509757 5.768453 5.452112 44 H 4.171706 2.314498 6.151034 3.361286 2.073190 45 H 3.505570 3.841359 6.772789 2.724635 2.042913 46 H 4.200518 4.650904 5.471755 2.623157 5.180935 47 H 3.452174 4.391628 6.575055 3.941210 5.960275 48 H 4.604874 3.469483 4.884423 3.361790 5.263443 6 7 8 9 10 6 N 0.000000 7 N 2.262695 0.000000 8 N 4.418333 6.411757 0.000000 9 N 9.121252 11.198988 7.633792 0.000000 10 C 1.321747 1.358162 5.712432 9.881116 0.000000 11 C 2.203686 1.321987 5.648857 11.287491 2.086898 12 C 2.433228 3.602779 3.360203 10.018648 3.472412 13 C 3.302425 4.415421 2.963020 10.000827 4.295012 14 C 4.609402 5.898733 2.478186 10.053597 5.729168 15 C 5.742692 6.936346 3.180520 10.382611 6.787356 16 C 4.703470 6.426328 1.304896 8.895176 5.976352 17 C 6.016164 8.033276 2.306418 7.760014 7.332941 18 C 5.215705 7.346530 1.378670 6.862709 6.521045 19 C 8.188526 10.326858 6.487696 1.163074 9.035149 20 C 5.590080 7.830987 2.463126 5.393341 6.810082 21 C 6.497510 8.752675 3.731623 4.831992 7.672203 22 C 7.214926 9.465101 4.877302 3.509609 8.278743 23 C 7.137591 9.344463 5.090566 2.592300 8.106161 24 C 6.318536 8.483380 4.253535 3.511836 7.289900 25 C 5.493183 7.688658 2.872912 4.834413 6.601651 26 C 4.037465 4.380962 4.422096 11.336400 4.668807 27 C 4.415369 4.491383 5.179063 11.503903 4.796875 28 C 5.503442 5.073215 6.529507 12.817903 5.649189 29 C 6.195171 5.533790 7.205363 13.908635 6.323900 30 C 5.932666 5.440114 6.686589 13.780424 6.226764 31 C 4.922312 4.883578 5.360716 12.560699 5.448786 32 H 2.100944 2.150973 6.330779 9.571349 1.081888 33 H 3.232514 2.149036 6.146788 12.237850 3.146842 34 H 3.248254 5.027794 1.901420 8.157376 4.386834 35 H 5.086012 6.135294 3.321274 10.947005 6.145382 36 H 6.886907 8.924951 3.350320 7.715560 8.187838 37 H 6.869016 9.079760 4.071145 5.635454 8.069087 38 H 8.044074 10.274151 5.835141 3.491266 9.075395 39 H 6.578573 8.626921 4.894109 3.495658 7.427446 40 H 5.089863 7.177925 2.528418 5.648631 6.175460 41 H 4.204747 4.554773 4.921356 10.696179 4.598280 42 H 7.143857 6.261581 8.278922 14.910332 7.151074 43 H 6.728665 6.111996 7.448473 14.693453 6.995822 44 H 3.259763 3.959759 4.076438 10.951144 4.118085 45 H 2.517417 4.186825 2.747238 9.194001 3.747697 46 H 5.643215 6.965596 3.000313 9.660708 6.671209 47 H 6.639390 7.925461 3.481575 10.570293 7.746601 48 H 6.091707 6.949662 4.185897 11.344211 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.524235 0.000000 13 C 3.383378 1.554006 0.000000 14 C 4.794950 2.543666 1.565507 0.000000 15 C 5.892082 3.918132 2.562858 1.534419 0.000000 16 C 5.447886 2.967067 2.520909 1.504417 2.481663 17 C 7.211636 4.789043 4.817312 3.915915 4.671998 18 C 6.657980 4.375321 4.264970 3.671444 4.352715 19 C 10.328022 8.942029 8.916829 8.921769 9.279903 20 C 7.360559 5.348224 5.274431 4.934378 5.488603 21 C 8.346268 6.389225 6.518776 6.145476 6.778061 22 C 9.218202 7.465587 7.584143 7.344295 7.896760 23 C 9.215297 7.655076 7.618153 7.544791 7.949266 24 C 8.331537 6.812185 6.587617 6.601660 6.889355 25 C 7.362528 5.617169 5.333560 5.239777 5.577239 26 C 3.310433 2.517704 1.524660 2.537666 2.998103 27 C 3.731228 3.586265 2.534118 3.622811 3.664859 28 C 4.397807 4.727628 3.809182 4.770597 4.657417 29 C 4.706853 5.087597 4.353689 5.126299 5.096528 30 C 4.374353 4.398291 3.851063 4.424768 4.637446 31 C 3.679790 3.112777 2.564132 3.127825 3.617051 32 H 3.131745 4.459129 5.221317 6.633083 7.638929 33 H 1.081077 2.859779 3.586306 4.870009 5.912854 34 H 4.386945 2.658424 1.921550 2.471165 3.068361 35 H 4.911518 2.737436 2.168928 1.093540 2.154967 36 H 8.133118 5.749277 5.877481 4.952150 5.669952 37 H 8.593096 6.544326 6.811140 6.310146 7.052287 38 H 10.054084 8.326146 8.545467 8.274452 8.874512 39 H 8.578160 7.268784 6.929014 7.078583 7.233508 40 H 6.817420 5.133257 4.619010 4.617970 4.807533 41 H 4.017910 3.826354 2.725434 3.862482 3.817255 42 H 5.539870 6.135712 5.437556 6.177088 6.060372 43 H 5.022550 5.079316 4.700498 5.100043 5.350263 44 H 2.724481 1.091196 2.189519 2.815327 4.226606 45 H 3.301962 1.091305 2.177511 2.729778 4.175962 46 H 6.072396 4.223564 2.784846 2.169593 1.092433 47 H 6.844499 4.710960 3.514339 2.172008 1.093045 48 H 5.875899 4.241253 2.830789 2.174865 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.433348 0.000000 18 C 2.230040 1.371768 0.000000 19 C 7.741254 6.610870 5.699639 0.000000 20 C 3.597646 2.535593 1.469452 4.230270 0.000000 21 C 4.721889 3.028955 2.502501 3.717898 1.403041 22 C 5.978821 4.406443 3.774161 2.452386 2.424774 23 C 6.328333 5.206624 4.270419 1.429227 2.801043 24 C 5.546647 4.943697 3.764625 2.452797 2.425051 25 C 4.163256 3.763257 2.486948 3.718908 1.402434 26 C 3.864111 6.247517 5.752323 10.281121 6.756537 27 C 4.871299 7.235844 6.547975 10.513695 7.361381 28 C 6.126612 8.529622 7.901728 11.848811 8.742072 29 C 6.578903 8.992588 8.551069 12.900171 9.542132 30 C 5.874919 8.224416 7.964589 12.721012 9.091283 31 C 4.533265 6.862414 6.611795 11.480403 7.762562 32 H 6.760148 7.928575 7.028850 8.820005 7.105613 33 H 5.728959 7.629448 7.209878 11.248719 8.061209 34 H 2.421971 4.171414 3.153689 7.093322 3.765663 35 H 2.120004 4.265788 4.333052 9.801863 5.702123 36 H 3.492136 1.080568 2.215530 6.606563 2.939999 37 H 4.826900 2.742302 2.728992 4.583426 2.163031 38 H 6.865779 5.069914 4.648061 2.674772 3.408101 39 H 6.189328 5.882610 4.634186 2.675870 3.408416 40 H 3.786672 4.034134 2.687960 4.593038 2.152435 41 H 4.887028 7.130081 6.267179 9.748669 6.894241 42 H 7.643266 10.059466 9.627770 13.917834 10.612745 43 H 6.521324 8.787473 8.668283 13.616098 9.869538 44 H 3.384096 5.147028 5.003211 9.858837 6.116034 45 H 2.550804 3.923798 3.524362 8.103278 4.462442 46 H 2.766980 4.795572 4.194965 8.594894 5.097154 47 H 2.691640 4.481484 4.404015 9.458539 5.596589 48 H 3.436610 5.706410 5.408315 10.257387 6.535301 21 22 23 24 25 21 C 0.000000 22 C 1.385221 0.000000 23 C 2.411761 1.402703 0.000000 24 C 2.790133 2.427875 1.401768 0.000000 25 C 2.415462 2.790070 2.411763 1.386229 0.000000 26 C 8.027962 9.067848 9.022252 7.914865 6.706001 27 C 8.692495 9.598990 9.353391 8.132111 7.048928 28 C 10.076211 10.982766 10.712847 9.469910 8.411354 29 C 10.839510 11.845469 11.701998 10.514073 9.374506 30 C 10.322858 11.428627 11.448208 10.355189 9.126860 31 C 8.968502 10.098201 10.179243 9.138558 7.878445 32 H 7.874543 8.311703 8.034621 7.274696 6.780038 33 H 9.074795 10.031724 10.085929 9.184590 8.135230 34 H 5.096955 5.992068 5.839314 4.722329 3.527940 35 H 6.801232 8.071342 8.402066 7.546833 6.172382 36 H 2.933076 4.252925 5.274597 5.286672 4.289754 37 H 1.085092 2.133235 3.389907 3.874980 3.403861 38 H 2.147320 1.084653 2.159185 3.410251 3.874693 39 H 3.874893 3.410530 2.158443 1.084768 2.148389 40 H 3.397488 3.874274 3.395088 2.142911 1.084227 41 H 8.243511 9.035636 8.658618 7.384899 6.402595 42 H 11.917006 12.911905 12.739562 11.531123 10.413498 43 H 11.054514 12.212291 12.314898 11.267910 10.007134 44 H 7.077677 8.231954 8.543299 7.768506 6.536618 45 H 5.401193 6.499100 6.797009 6.079610 4.892300 46 H 6.453106 7.443883 7.326832 6.171272 4.938423 47 H 6.792988 7.953129 8.112536 7.149013 5.834258 48 H 7.839696 8.945385 8.949113 7.837925 6.553743 26 27 28 29 30 26 C 0.000000 27 C 1.395871 0.000000 28 C 2.410089 1.386674 0.000000 29 C 2.829136 2.430528 1.386394 0.000000 30 C 2.445796 2.787419 2.383034 1.391445 0.000000 31 C 1.396752 2.381140 2.724307 2.396789 1.385647 32 H 5.640697 5.632239 6.458323 7.222584 7.229938 33 H 3.150925 3.665813 4.078052 4.078585 3.610921 34 H 3.195199 3.612461 4.997636 5.879451 5.634972 35 H 2.765892 4.043871 5.002185 5.059718 4.106618 36 H 7.302519 8.312471 9.601182 10.033999 9.221583 37 H 8.331501 9.137427 10.508063 11.157541 10.516311 38 H 10.045442 10.622383 12.008205 12.841201 12.378035 39 H 8.137678 8.169832 9.453302 10.589970 10.573115 40 H 5.888892 6.114636 7.454548 8.467149 8.311902 41 H 2.147500 1.082772 2.148432 3.405994 3.870103 42 H 3.913091 3.407072 2.148947 1.084150 2.164726 43 H 3.413079 3.871341 3.380914 2.164669 1.084452 44 H 2.741384 3.990959 4.930168 4.987271 4.052691 45 H 3.462389 4.491160 5.716793 6.140226 5.434786 46 H 3.322065 3.651776 4.732291 5.437878 5.221270 47 H 4.008237 4.727265 5.639792 5.961359 5.407401 48 H 2.667190 3.193367 3.929350 4.236481 3.847590 31 32 33 34 35 31 C 0.000000 32 H 6.488516 0.000000 33 H 3.110042 4.162789 0.000000 34 H 4.433592 5.019669 4.962030 0.000000 35 H 2.834975 7.123649 4.783131 3.474640 0.000000 36 H 7.861603 8.733244 8.556503 5.214182 5.209569 37 H 9.138587 8.338060 9.256381 5.625642 6.812825 38 H 11.031642 9.065157 10.871333 7.015854 8.938772 39 H 9.433907 7.323190 9.455785 5.011760 8.086021 40 H 7.123018 6.422997 7.550531 2.743586 5.633744 41 H 3.369698 5.290993 4.222442 3.173960 4.523578 42 H 3.390712 8.006248 4.846090 6.933730 6.066706 43 H 2.136458 8.019279 4.119884 6.555833 4.578944 44 H 2.807499 5.155149 2.685780 3.640255 2.562497 45 H 4.106309 4.596755 3.791110 2.553656 3.019398 46 H 4.246958 7.415940 6.246576 2.647894 3.062987 47 H 4.429641 8.594893 6.834012 3.876144 2.514504 48 H 3.065517 7.890456 5.735866 3.744534 2.475871 36 37 38 39 40 36 H 0.000000 37 H 2.315626 0.000000 38 H 4.713543 2.457369 0.000000 39 H 6.300244 4.959707 4.305903 0.000000 40 H 4.761456 4.300795 4.958908 2.472677 0.000000 41 H 8.207142 8.799484 10.081110 7.320681 5.422646 42 H 11.096980 12.240830 13.912873 11.565564 9.485904 43 H 9.735831 11.164705 13.130272 11.538041 9.234012 44 H 6.040832 7.091379 9.038492 8.282646 6.097794 45 H 4.831746 5.505584 7.317445 6.651207 4.584296 46 H 5.805056 6.885127 8.468308 6.400361 4.061343 47 H 5.369808 6.974404 8.881283 7.570118 5.178937 48 H 6.701559 8.116099 9.933728 8.105654 5.718143 41 42 43 44 45 41 H 0.000000 42 H 4.291487 0.000000 43 H 4.954103 2.522707 0.000000 44 H 4.476475 5.987277 4.531724 0.000000 45 H 4.567463 7.199397 6.085670 1.772260 0.000000 46 H 3.491878 6.392667 6.056400 4.766583 4.406399 47 H 4.895621 6.875167 5.987256 4.911074 4.821607 48 H 3.557518 5.133054 4.543813 4.416151 4.736730 46 47 48 46 H 0.000000 47 H 1.775526 0.000000 48 H 1.774782 1.771075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295185 0.0725766 0.0656245 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9093124089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000009 -0.001130 0.002099 Rot= 1.000000 0.000060 0.000009 0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3498 3349. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20795143 A.U. after 8 cycles NFock= 8 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 -0.000001377 0.000061926 0.000043602 2 9 -0.000037914 0.000064176 -0.000043756 3 9 0.000034034 -0.000014676 -0.000019490 4 8 0.000064636 0.000033584 0.000079194 5 7 0.000068362 -0.000018818 0.000031049 6 7 0.000014223 -0.000010642 -0.000030819 7 7 0.000097085 -0.000007206 -0.000056573 8 7 -0.000104684 -0.000121065 0.000117596 9 7 0.000086000 -0.000009756 0.000002318 10 6 -0.000032896 0.000066421 0.000043203 11 6 -0.000033985 0.000110371 0.000009037 12 6 -0.000038278 0.000108924 0.000057932 13 6 0.000058730 -0.000000401 -0.000115585 14 6 -0.000107924 -0.000102032 0.000066606 15 6 -0.000058613 -0.000033926 -0.000023329 16 6 -0.000163477 -0.000095422 0.000034838 17 6 -0.000043804 -0.000012093 -0.000010765 18 6 -0.000016259 0.000008640 -0.000072498 19 6 -0.000158056 0.000001785 0.000009908 20 6 -0.000013699 0.000006494 -0.000022417 21 6 -0.000020331 0.000001447 0.000058264 22 6 -0.000036250 0.000012825 0.000060624 23 6 0.000077476 -0.000001949 -0.000047773 24 6 0.000025345 -0.000007537 -0.000032067 25 6 0.000046537 -0.000023382 -0.000034029 26 6 -0.000045411 0.000115266 -0.000056569 27 6 -0.000005686 0.000001744 0.000002185 28 6 -0.000003396 0.000006733 -0.000012715 29 6 -0.000032135 0.000014124 0.000029125 30 6 -0.000017709 0.000023864 0.000004573 31 6 0.000045291 -0.000119909 -0.000071218 32 1 -0.000002396 -0.000008189 -0.000003378 33 1 0.000014752 0.000020260 0.000028208 34 1 0.000336821 -0.000009065 0.000006823 35 1 0.000007618 -0.000082017 0.000048135 36 1 -0.000016117 -0.000000345 -0.000007436 37 1 0.000012271 -0.000020473 0.000012403 38 1 -0.000014697 0.000002906 -0.000000330 39 1 0.000001180 -0.000000861 -0.000017622 40 1 0.000001734 -0.000011756 0.000021513 41 1 -0.000009432 0.000000217 -0.000013119 42 1 0.000002797 0.000002051 -0.000008297 43 1 0.000005944 0.000001353 -0.000001531 44 1 0.000030504 0.000003286 0.000005959 45 1 0.000001004 0.000056491 -0.000056871 46 1 -0.000022874 -0.000023831 -0.000026645 47 1 0.000008576 0.000019823 0.000001010 48 1 -0.000003518 -0.000009360 0.000010729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336821 RMS 0.000056071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682503 RMS 0.000109321 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= -3.73D-06 DEPred=-4.73D-06 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.2183D-01 3.9455D-02 Trust test= 7.89D-01 RLast= 1.32D-02 DXMaxT set to 7.24D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00310 0.00556 0.00715 0.00860 Eigenvalues --- 0.01018 0.01168 0.01247 0.01525 0.01581 Eigenvalues --- 0.01701 0.01789 0.01819 0.02033 0.02058 Eigenvalues --- 0.02068 0.02126 0.02135 0.02141 0.02164 Eigenvalues --- 0.02174 0.02174 0.02195 0.02203 0.02210 Eigenvalues --- 0.02217 0.02228 0.02233 0.02242 0.02250 Eigenvalues --- 0.02255 0.02261 0.02367 0.02453 0.02496 Eigenvalues --- 0.02763 0.02956 0.04137 0.04451 0.04974 Eigenvalues --- 0.05390 0.05500 0.05570 0.05611 0.05899 Eigenvalues --- 0.06836 0.07484 0.08386 0.09579 0.12713 Eigenvalues --- 0.15639 0.15682 0.15885 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16013 0.16024 0.16239 0.16880 Eigenvalues --- 0.18516 0.18920 0.20320 0.21775 0.22026 Eigenvalues --- 0.22258 0.22684 0.22919 0.23489 0.23584 Eigenvalues --- 0.23859 0.24005 0.24579 0.24881 0.24985 Eigenvalues --- 0.24999 0.25001 0.25088 0.25501 0.25759 Eigenvalues --- 0.26284 0.27474 0.28832 0.29118 0.30093 Eigenvalues --- 0.30164 0.31485 0.33285 0.34411 0.34424 Eigenvalues --- 0.34501 0.34563 0.34590 0.34771 0.35326 Eigenvalues --- 0.35391 0.35414 0.35448 0.35484 0.35491 Eigenvalues --- 0.35647 0.35763 0.35816 0.35881 0.35980 Eigenvalues --- 0.37351 0.38833 0.41108 0.41632 0.42350 Eigenvalues --- 0.42844 0.43074 0.45246 0.45405 0.46438 Eigenvalues --- 0.46620 0.46728 0.46900 0.46918 0.47454 Eigenvalues --- 0.47638 0.47998 0.48282 0.49836 0.51877 Eigenvalues --- 0.52465 0.53437 0.54232 0.56203 0.59282 Eigenvalues --- 0.62960 0.64068 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.11794871D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58139 0.18753 0.39153 -0.05638 2.99233 RFO-DIIS coefs: -1.00760 -0.71304 -0.48777 -0.88799 Iteration 1 RMS(Cart)= 0.00070904 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28341 0.00005 -0.00003 -0.00006 -0.00009 3.28333 R2 3.24079 -0.00006 0.00000 -0.00003 -0.00003 3.24076 R3 2.56000 0.00003 0.00000 0.00000 0.00001 2.56000 R4 2.54035 0.00004 0.00006 -0.00008 -0.00002 2.54033 R5 2.65206 0.00033 0.00023 -0.00015 0.00008 2.65214 R6 1.84821 -0.00005 -0.00004 0.00017 0.00012 1.84833 R7 2.55198 -0.00001 0.00001 -0.00005 -0.00004 2.55194 R8 2.54323 0.00012 -0.00002 0.00006 0.00003 2.54326 R9 2.73197 0.00018 -0.00000 0.00003 0.00003 2.73200 R10 2.49774 0.00002 0.00001 0.00000 0.00001 2.49775 R11 2.56656 -0.00000 -0.00004 0.00006 0.00001 2.56657 R12 2.49819 0.00005 0.00002 -0.00003 -0.00001 2.49818 R13 2.46590 0.00002 -0.00010 0.00015 0.00006 2.46596 R14 2.60531 -0.00001 -0.00010 0.00007 -0.00003 2.60528 R15 2.19789 0.00006 -0.00002 0.00004 0.00001 2.19791 R16 2.04447 -0.00000 -0.00000 -0.00000 -0.00000 2.04447 R17 2.04294 -0.00002 0.00002 -0.00004 -0.00001 2.04292 R18 2.93665 0.00027 -0.00011 0.00023 0.00012 2.93676 R19 2.06206 -0.00002 0.00004 -0.00008 -0.00004 2.06202 R20 2.06227 -0.00007 0.00009 -0.00012 -0.00003 2.06224 R21 2.95838 0.00068 -0.00027 0.00049 0.00021 2.95859 R22 2.88119 0.00020 0.00010 0.00003 0.00013 2.88132 R23 2.89963 0.00006 0.00006 -0.00003 0.00003 2.89966 R24 2.84294 0.00020 -0.00034 0.00036 0.00002 2.84295 R25 2.06649 -0.00006 0.00008 -0.00012 -0.00004 2.06645 R26 2.06440 -0.00001 0.00000 0.00001 0.00001 2.06440 R27 2.06556 -0.00002 0.00005 -0.00008 -0.00003 2.06553 R28 2.06497 -0.00001 -0.00006 0.00006 0.00000 2.06497 R29 2.59227 0.00001 0.00008 -0.00006 0.00001 2.59228 R30 2.04198 0.00000 -0.00002 0.00002 0.00000 2.04198 R31 2.77686 0.00003 -0.00002 0.00002 0.00000 2.77687 R32 2.70085 -0.00004 0.00010 -0.00015 -0.00005 2.70080 R33 2.65136 0.00008 -0.00010 0.00016 0.00006 2.65142 R34 2.65022 0.00006 -0.00015 0.00021 0.00005 2.65027 R35 2.61769 -0.00001 0.00007 -0.00010 -0.00003 2.61766 R36 2.05053 -0.00001 0.00001 -0.00003 -0.00001 2.05052 R37 2.65072 0.00006 -0.00013 0.00019 0.00006 2.65079 R38 2.04970 0.00000 -0.00001 0.00002 0.00000 2.04970 R39 2.64896 0.00003 -0.00007 0.00010 0.00003 2.64899 R40 2.61959 -0.00002 0.00007 -0.00009 -0.00002 2.61957 R41 2.04991 0.00001 -0.00003 0.00004 0.00001 2.04993 R42 2.04889 -0.00002 0.00000 -0.00001 -0.00000 2.04889 R43 2.63781 0.00003 -0.00000 0.00001 0.00001 2.63782 R44 2.63948 0.00006 0.00002 0.00001 0.00003 2.63950 R45 2.62043 0.00002 -0.00004 0.00007 0.00003 2.62046 R46 2.04614 -0.00001 -0.00003 0.00003 0.00000 2.04614 R47 2.61991 -0.00000 -0.00006 0.00008 0.00001 2.61992 R48 2.62945 -0.00003 0.00003 -0.00004 -0.00001 2.62944 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61849 -0.00000 0.00000 -0.00001 -0.00001 2.61848 R51 2.04932 -0.00000 0.00000 -0.00001 -0.00000 2.04932 A1 1.56428 0.00004 -0.00023 0.00022 -0.00000 1.56428 A2 1.85368 0.00056 0.00106 -0.00077 0.00030 1.85398 A3 1.91345 -0.00005 0.00001 -0.00001 0.00000 1.91345 A4 2.11059 0.00001 0.00008 0.00001 0.00008 2.11067 A5 2.25865 0.00005 -0.00007 0.00001 -0.00006 2.25859 A6 1.78746 0.00003 -0.00005 0.00004 0.00000 1.78746 A7 1.78488 -0.00003 -0.00005 0.00003 -0.00001 1.78486 A8 1.96130 0.00002 -0.00015 0.00010 -0.00005 1.96124 A9 2.01046 0.00003 0.00006 -0.00005 0.00001 2.01047 A10 2.12145 -0.00002 -0.00001 -0.00001 -0.00002 2.12143 A11 2.15124 -0.00001 -0.00005 0.00007 0.00002 2.15126 A12 1.92852 0.00002 0.00003 -0.00001 0.00001 1.92853 A13 2.14599 0.00001 0.00011 -0.00014 -0.00004 2.14595 A14 2.20861 -0.00003 -0.00010 0.00015 0.00004 2.20866 A15 1.96837 0.00017 0.00015 -0.00011 0.00004 1.96841 A16 1.89912 -0.00008 -0.00024 0.00026 0.00003 1.89915 A17 1.85756 -0.00005 -0.00005 0.00012 0.00007 1.85764 A18 1.92879 -0.00002 0.00002 -0.00005 -0.00003 1.92876 A19 1.91222 -0.00004 -0.00002 0.00001 -0.00001 1.91221 A20 1.89525 0.00001 0.00013 -0.00023 -0.00010 1.89515 A21 1.91781 -0.00013 -0.00028 0.00026 -0.00002 1.91778 A22 1.92481 0.00031 -0.00006 0.00023 0.00016 1.92497 A23 1.87222 -0.00008 0.00038 -0.00027 0.00012 1.87235 A24 1.90685 0.00007 -0.00029 0.00033 0.00003 1.90687 A25 1.91506 0.00006 0.00021 -0.00036 -0.00015 1.91491 A26 1.92692 -0.00023 0.00006 -0.00020 -0.00014 1.92678 A27 1.94654 -0.00009 0.00041 -0.00040 -0.00001 1.94653 A28 1.92662 0.00065 -0.00046 0.00051 0.00004 1.92666 A29 1.88482 -0.00021 -0.00004 0.00008 0.00004 1.88486 A30 1.91109 -0.00033 -0.00029 0.00043 0.00011 1.91120 A31 1.90274 0.00011 0.00026 -0.00030 -0.00004 1.90269 A32 1.89089 -0.00014 0.00019 -0.00033 -0.00014 1.89075 A33 1.92388 0.00006 0.00011 -0.00010 0.00001 1.92390 A34 1.92658 -0.00003 -0.00001 0.00002 0.00000 1.92659 A35 1.93086 0.00000 0.00003 -0.00003 -0.00002 1.93084 A36 1.89658 -0.00002 -0.00009 0.00010 0.00001 1.89660 A37 1.89581 -0.00002 -0.00001 0.00003 0.00000 1.89581 A38 1.88923 0.00000 0.00001 -0.00001 -0.00001 1.88922 A39 1.98154 -0.00006 0.00032 -0.00024 0.00004 1.98157 A40 2.14332 -0.00026 0.00010 0.00012 0.00016 2.14348 A41 2.15804 0.00031 -0.00026 0.00012 -0.00019 2.15785 A42 1.92828 -0.00002 0.00015 -0.00014 -0.00000 1.92828 A43 2.10597 -0.00001 -0.00010 0.00005 -0.00005 2.10592 A44 2.24867 0.00003 -0.00004 0.00010 0.00006 2.24873 A45 1.98928 0.00002 -0.00003 0.00005 0.00001 1.98929 A46 2.08901 -0.00002 -0.00004 0.00002 -0.00002 2.08899 A47 2.20481 -0.00000 0.00008 -0.00007 0.00000 2.20482 A48 2.11496 0.00003 0.00009 -0.00013 -0.00004 2.11492 A49 2.09383 -0.00003 -0.00001 0.00001 0.00000 2.09384 A50 2.07439 0.00000 -0.00008 0.00011 0.00004 2.07443 A51 2.10891 -0.00001 0.00005 -0.00007 -0.00002 2.10889 A52 2.09831 0.00002 -0.00007 0.00011 0.00004 2.09835 A53 2.07580 -0.00002 0.00003 -0.00005 -0.00002 2.07578 A54 2.09057 -0.00002 0.00006 -0.00010 -0.00004 2.09054 A55 2.09947 -0.00001 0.00006 -0.00008 -0.00002 2.09945 A56 2.09310 0.00002 -0.00012 0.00018 0.00006 2.09316 A57 2.09415 -0.00003 0.00007 -0.00012 -0.00006 2.09409 A58 2.09587 -0.00000 0.00008 -0.00009 -0.00001 2.09586 A59 2.09316 0.00003 -0.00015 0.00021 0.00007 2.09322 A60 2.09049 -0.00002 0.00010 -0.00014 -0.00004 2.09045 A61 2.09311 0.00002 -0.00012 0.00018 0.00006 2.09317 A62 2.09958 -0.00001 0.00002 -0.00004 -0.00002 2.09956 A63 2.10881 0.00001 0.00002 -0.00002 -0.00001 2.10880 A64 2.08306 0.00001 -0.00011 0.00017 0.00006 2.08312 A65 2.09129 -0.00001 0.00010 -0.00014 -0.00005 2.09124 A66 2.09996 -0.00009 0.00002 0.00001 0.00001 2.09997 A67 2.14105 0.00016 0.00003 0.00001 0.00002 2.14107 A68 2.04209 -0.00007 -0.00001 -0.00001 -0.00004 2.04205 A69 2.09487 0.00004 0.00000 0.00002 0.00002 2.09489 A70 2.08658 -0.00001 0.00007 -0.00010 -0.00004 2.08654 A71 2.10174 -0.00003 -0.00005 0.00009 0.00002 2.10176 A72 2.07001 0.00000 -0.00003 0.00005 0.00002 2.07002 A73 2.07619 0.00001 -0.00003 0.00004 0.00001 2.07620 A74 2.13699 -0.00001 0.00007 -0.00009 -0.00003 2.13696 A75 2.06223 0.00000 -0.00007 0.00010 0.00003 2.06226 A76 2.10111 -0.00000 0.00006 -0.00008 -0.00002 2.10109 A77 2.11985 0.00000 0.00001 -0.00002 -0.00001 2.11983 A78 2.08258 0.00001 0.00005 -0.00008 -0.00003 2.08255 A79 2.11933 -0.00001 -0.00001 -0.00000 -0.00001 2.11931 A80 2.08128 -0.00000 -0.00004 0.00008 0.00004 2.08132 A81 2.08296 0.00009 0.00006 -0.00008 -0.00003 2.08293 A82 2.05261 -0.00012 -0.00003 0.00002 -0.00002 2.05259 A83 2.14762 0.00003 -0.00002 0.00007 0.00004 2.14766 A84 3.13986 0.00011 0.00056 0.00085 0.00142 3.14127 A85 3.14311 -0.00005 -0.00064 -0.00129 -0.00193 3.14119 D1 0.00195 -0.00002 -0.00080 -0.00023 -0.00103 0.00092 D2 3.11837 -0.00010 -0.00005 -0.00045 -0.00053 3.11785 D3 0.00634 0.00001 0.00038 0.00053 0.00090 0.00724 D4 -3.11241 0.00002 0.00026 0.00023 0.00049 -3.11191 D5 1.27047 0.00000 0.00032 -0.00040 -0.00008 1.27039 D6 -0.83261 -0.00019 0.00091 -0.00112 -0.00021 -0.83282 D7 -2.93180 -0.00005 0.00065 -0.00085 -0.00020 -2.93201 D8 0.00220 -0.00000 0.00014 -0.00003 0.00010 0.00230 D9 3.11315 0.00002 0.00007 0.00046 0.00056 3.11371 D10 -0.00353 0.00003 0.00024 0.00017 0.00041 -0.00312 D11 -3.13426 0.00002 -0.00001 -0.00008 -0.00010 -3.13436 D12 -3.11109 0.00000 0.00024 -0.00036 -0.00010 -3.11119 D13 0.04136 -0.00000 -0.00000 -0.00062 -0.00061 0.04075 D14 -1.56946 0.00002 0.00021 0.00027 0.00049 -1.56897 D15 2.56710 -0.00002 0.00027 0.00022 0.00048 2.56758 D16 0.52777 0.00004 0.00024 0.00029 0.00054 0.52831 D17 1.53477 0.00004 0.00018 0.00086 0.00105 1.53581 D18 -0.61186 0.00001 0.00023 0.00081 0.00104 -0.61082 D19 -2.65119 0.00006 0.00021 0.00089 0.00110 -2.65009 D20 -0.00024 -0.00002 -0.00047 -0.00012 -0.00059 -0.00083 D21 3.13323 0.00001 0.00013 0.00004 0.00018 3.13341 D22 -0.00178 0.00004 0.00061 0.00022 0.00083 -0.00095 D23 -3.13510 0.00000 -0.00001 0.00006 0.00005 -3.13505 D24 0.00310 -0.00004 -0.00048 -0.00023 -0.00071 0.00239 D25 3.13336 -0.00003 -0.00021 0.00004 -0.00018 3.13318 D26 -0.00973 0.00003 0.00099 -0.00014 0.00085 -0.00888 D27 -3.12591 0.00012 0.00029 0.00008 0.00034 -3.12557 D28 0.01494 -0.00003 -0.00070 0.00057 -0.00013 0.01481 D29 -3.13954 -0.00005 -0.00067 0.00039 -0.00029 -3.13983 D30 0.91995 -0.00015 0.00043 -0.00038 0.00005 0.92000 D31 3.03386 0.00019 -0.00003 0.00028 0.00025 3.03411 D32 -1.13453 -0.00001 -0.00000 0.00001 0.00001 -1.13452 D33 3.04995 -0.00015 0.00025 -0.00016 0.00009 3.05004 D34 -1.11933 0.00019 -0.00021 0.00050 0.00029 -1.11904 D35 0.99547 -0.00001 -0.00018 0.00023 0.00005 0.99551 D36 -1.14557 -0.00016 0.00041 -0.00046 -0.00006 -1.14563 D37 0.96833 0.00017 -0.00005 0.00019 0.00014 0.96848 D38 3.08313 -0.00003 -0.00003 -0.00007 -0.00010 3.08303 D39 -1.05524 0.00001 -0.00015 -0.00009 -0.00024 -1.05549 D40 1.07342 -0.00002 -0.00063 0.00053 -0.00009 1.07334 D41 3.13765 0.00005 -0.00067 0.00046 -0.00021 3.13744 D42 3.11830 -0.00006 0.00045 -0.00077 -0.00033 3.11796 D43 -1.03622 -0.00009 -0.00003 -0.00015 -0.00017 -1.03640 D44 1.02800 -0.00002 -0.00008 -0.00022 -0.00030 1.02770 D45 1.01072 -0.00003 0.00034 -0.00041 -0.00008 1.01064 D46 3.13939 -0.00006 -0.00015 0.00022 0.00008 3.13947 D47 -1.07957 0.00001 -0.00019 0.00015 -0.00005 -1.07962 D48 -0.01316 0.00013 -0.00053 0.00014 -0.00039 -0.01354 D49 -3.13969 0.00011 -0.00034 -0.00024 -0.00057 -3.14026 D50 2.06952 -0.00005 -0.00053 0.00010 -0.00043 2.06909 D51 -1.05701 -0.00007 -0.00033 -0.00028 -0.00061 -1.05762 D52 -2.11101 -0.00007 -0.00072 0.00014 -0.00057 -2.11158 D53 1.04565 -0.00009 -0.00052 -0.00024 -0.00076 1.04489 D54 1.00536 0.00026 -0.00059 0.00061 0.00002 1.00538 D55 3.10071 0.00027 -0.00062 0.00068 0.00005 3.10077 D56 -1.09179 0.00025 -0.00062 0.00065 0.00002 -1.09176 D57 -1.13224 -0.00027 -0.00005 -0.00006 -0.00010 -1.13234 D58 0.96311 -0.00027 -0.00008 0.00001 -0.00007 0.96304 D59 3.05380 -0.00029 -0.00008 -0.00002 -0.00010 3.05370 D60 3.08504 0.00003 -0.00023 0.00027 0.00004 3.08508 D61 -1.10279 0.00003 -0.00026 0.00034 0.00007 -1.10272 D62 0.98790 0.00001 -0.00026 0.00031 0.00004 0.98794 D63 2.37855 -0.00007 -0.00055 0.00011 -0.00044 2.37810 D64 -0.79077 -0.00016 0.00025 -0.00014 0.00011 -0.79066 D65 -1.75520 0.00003 -0.00060 0.00024 -0.00035 -1.75556 D66 1.35867 -0.00006 0.00021 -0.00002 0.00020 1.35887 D67 0.31804 -0.00011 -0.00036 -0.00007 -0.00043 0.31761 D68 -2.85127 -0.00020 0.00045 -0.00032 0.00012 -2.85115 D69 -0.01317 0.00001 0.00009 -0.00073 -0.00064 -0.01381 D70 -3.14088 0.00004 0.00006 -0.00053 -0.00047 -3.14135 D71 3.10318 -0.00001 0.00021 -0.00040 -0.00019 3.10299 D72 -0.02452 0.00002 0.00018 -0.00020 -0.00002 -0.02454 D73 2.86086 0.00002 0.00015 0.00009 0.00024 2.86110 D74 -0.28130 0.00001 0.00006 0.00019 0.00025 -0.28105 D75 -0.29534 -0.00000 0.00018 -0.00012 0.00006 -0.29528 D76 2.84568 -0.00002 0.00010 -0.00003 0.00007 2.84575 D77 3.13058 -0.00001 -0.00009 0.00013 0.00004 3.13062 D78 -0.03058 -0.00001 -0.00011 0.00019 0.00008 -0.03050 D79 -0.01045 0.00000 -0.00001 0.00004 0.00003 -0.01042 D80 3.11157 0.00001 -0.00003 0.00010 0.00007 3.11164 D81 -3.13376 0.00001 0.00012 -0.00016 -0.00004 -3.13380 D82 -0.00064 0.00001 0.00018 -0.00025 -0.00007 -0.00072 D83 0.00728 -0.00000 0.00003 -0.00006 -0.00003 0.00725 D84 3.14040 -0.00001 0.00009 -0.00016 -0.00006 3.14033 D85 0.00644 -0.00000 -0.00002 0.00000 -0.00002 0.00641 D86 3.13815 0.00001 -0.00002 0.00006 0.00004 3.13819 D87 -3.11583 -0.00001 -0.00001 -0.00006 -0.00007 -3.11590 D88 0.01589 -0.00000 -0.00001 -0.00000 -0.00001 0.01588 D89 3.13875 0.00001 0.00002 0.00006 0.00008 3.13883 D90 0.00086 0.00000 0.00004 -0.00002 0.00002 0.00088 D91 0.00699 0.00000 0.00002 0.00001 0.00002 0.00701 D92 -3.13089 -0.00000 0.00004 -0.00008 -0.00004 -3.13093 D93 3.14132 -0.00001 0.00001 -0.00009 -0.00008 3.14124 D94 0.00324 -0.00000 -0.00003 -0.00001 -0.00004 0.00320 D95 -0.00398 -0.00000 -0.00002 -0.00001 -0.00003 -0.00401 D96 3.14112 0.00000 -0.00006 0.00007 0.00002 3.14114 D97 -0.00016 0.00000 -0.00002 0.00005 0.00003 -0.00013 D98 -3.13324 0.00001 -0.00007 0.00014 0.00006 -3.13317 D99 3.13792 -0.00000 0.00001 -0.00003 -0.00001 3.13790 D100 0.00484 0.00000 -0.00004 0.00006 0.00002 0.00486 D101 -3.12746 -0.00001 0.00004 -0.00009 -0.00005 -3.12751 D102 0.01366 -0.00001 -0.00004 0.00001 -0.00002 0.01365 D103 -0.00010 0.00001 -0.00014 0.00027 0.00013 0.00003 D104 3.14102 0.00001 -0.00022 0.00037 0.00016 3.14119 D105 -0.01245 0.00002 -0.00025 0.00032 0.00006 -0.01239 D106 3.12790 0.00000 0.00006 -0.00002 0.00003 3.12793 D107 -3.13945 0.00000 -0.00008 -0.00004 -0.00012 -3.13957 D108 0.00090 -0.00002 0.00023 -0.00038 -0.00015 0.00075 D109 3.14096 0.00000 0.00005 -0.00007 -0.00002 3.14094 D110 -0.00061 -0.00000 -0.00004 0.00002 -0.00002 -0.00063 D111 -0.00016 -0.00000 0.00010 -0.00017 -0.00006 -0.00022 D112 3.14146 -0.00000 0.00001 -0.00008 -0.00006 3.14140 D113 -3.14104 -0.00001 0.00006 -0.00012 -0.00006 -3.14111 D114 0.00043 -0.00000 -0.00005 0.00005 0.00001 0.00043 D115 0.00052 -0.00001 0.00015 -0.00021 -0.00006 0.00046 D116 -3.14119 -0.00000 0.00004 -0.00004 0.00001 -3.14119 D117 0.00026 -0.00000 -0.00007 0.00010 0.00004 0.00030 D118 -3.14058 0.00000 -0.00005 0.00011 0.00006 -3.14052 D119 -3.14120 -0.00000 0.00003 -0.00007 -0.00003 -3.14124 D120 0.00114 -0.00000 0.00005 -0.00006 -0.00001 0.00113 D121 3.13937 -0.00001 0.00018 -0.00014 0.00004 3.13941 D122 -0.00100 0.00001 -0.00012 0.00020 0.00007 -0.00093 D123 -0.00295 -0.00001 0.00016 -0.00014 0.00002 -0.00294 D124 3.13986 0.00001 -0.00015 0.00019 0.00005 3.13991 Item Value Threshold Converged? Maximum Force 0.000683 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.002973 0.000006 NO RMS Displacement 0.000709 0.000004 NO Predicted change in Energy=-1.152805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977430 7.950650 6.685133 2 9 0 -1.998150 10.822203 2.797687 3 9 0 2.381902 9.360661 -0.046249 4 8 0 1.073302 8.414665 4.469205 5 7 0 1.117811 11.188901 5.103786 6 7 0 2.117106 10.909189 5.967977 7 7 0 2.713877 12.599998 4.587798 8 7 0 -0.493726 7.381787 6.485241 9 7 0 3.784435 4.255240 11.979857 10 6 0 3.047406 11.780562 5.618288 11 6 0 1.491365 12.194097 4.290573 12 6 0 -0.110559 10.426645 5.116216 13 6 0 -0.060293 9.189027 4.177653 14 6 0 -1.361846 8.340775 4.371554 15 6 0 -1.381848 7.119819 3.442385 16 6 0 -1.483361 7.886479 5.800592 17 6 0 -2.191191 7.255837 8.041627 18 6 0 -0.867742 7.025792 7.763550 19 6 0 2.995710 4.726523 11.266720 20 6 0 0.124774 6.441687 8.676255 21 6 0 -0.109469 6.375565 10.058053 22 6 0 0.825583 5.811712 10.910429 23 6 0 2.026449 5.306143 10.390825 24 6 0 2.276026 5.374188 9.013117 25 6 0 1.331258 5.937328 8.169383 26 6 0 0.064573 9.647015 2.728703 27 6 0 1.180025 9.288461 1.969972 28 6 0 1.295416 9.722258 0.657947 29 6 0 0.333257 10.513008 0.048789 30 6 0 -0.784239 10.877988 0.793161 31 6 0 -0.897400 10.444328 2.104320 32 1 0 3.998715 11.829422 6.131223 33 1 0 0.849637 12.595463 3.518692 34 1 0 0.889965 7.972013 5.321916 35 1 0 -2.218824 8.979167 4.139546 36 1 0 -2.741247 7.039246 8.946148 37 1 0 -1.023028 6.784176 10.477409 38 1 0 0.636822 5.768009 11.977639 39 1 0 3.204891 4.983585 8.611404 40 1 0 1.520146 5.983240 7.102727 41 1 0 1.951481 8.671434 2.413289 42 1 0 0.457266 10.833085 -0.979590 43 1 0 -1.569451 11.494215 0.369204 44 1 0 -0.935611 11.084280 4.837881 45 1 0 -0.259768 10.098301 6.146189 46 1 0 -0.501864 6.496822 3.618220 47 1 0 -2.277243 6.519245 3.622084 48 1 0 -1.384265 7.432775 2.395425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931231 0.000000 3 F 8.719063 5.423000 0.000000 4 O 4.640482 4.245471 4.795484 0.000000 5 N 5.455082 3.893811 5.609211 2.846237 0.000000 6 N 5.934775 5.195539 6.216025 3.091682 1.350428 7 N 7.642396 5.344928 5.663736 4.496951 2.192000 8 N 2.555845 5.262870 7.405778 2.754418 4.358852 9 N 9.349491 12.683672 13.140002 9.003386 10.122594 10 C 7.218381 5.859341 6.195627 4.067769 2.082814 11 C 6.611421 4.035780 5.256371 3.806678 1.345836 12 C 4.100122 3.015798 5.830929 2.422440 1.445711 13 C 4.041128 2.885629 4.882122 1.403452 2.499029 14 C 2.848676 3.006563 5.879863 2.438224 3.846645 15 C 3.708311 3.808294 5.599799 2.959517 5.056281 16 C 1.737461 4.230947 7.162333 2.930545 4.261177 17 C 1.714938 6.344693 9.526657 4.976143 5.920254 18 C 2.543449 6.352193 8.775235 4.068087 5.324307 19 C 8.189281 11.568079 12.240721 7.968955 9.125272 20 C 3.983115 7.632383 9.470856 4.742533 6.023678 21 C 4.699222 8.720815 10.826571 6.065649 7.015639 22 C 6.073804 9.944600 11.621788 6.951698 7.919386 23 C 6.764937 10.211760 11.202588 6.755515 7.961486 24 C 6.297338 9.304892 9.898247 5.598052 7.101776 25 C 4.982093 7.987619 8.962124 4.460387 6.084609 26 C 5.271126 2.375005 3.626619 2.359146 3.021216 27 C 6.427045 3.624675 2.348375 2.649731 3.665561 28 C 7.597550 4.078718 1.344283 4.035446 4.684877 29 C 7.846488 3.617665 2.352420 4.948816 5.159975 30 C 6.935036 2.344102 3.609894 4.799137 4.721858 31 C 5.615051 1.354694 4.068550 3.687259 3.689480 32 H 8.001142 6.934647 6.846168 4.793841 3.124980 33 H 6.800520 3.431354 5.051790 4.293318 2.136084 34 H 4.100678 4.778757 5.742074 0.978095 3.232316 35 H 2.848393 2.290428 6.231620 3.356401 4.116529 36 H 2.449211 7.257171 10.606546 6.040329 6.846584 37 H 4.422862 8.731246 11.356901 6.568989 7.270531 38 H 6.770329 10.805529 12.669899 7.973198 8.767399 39 H 7.122857 9.744762 9.736070 5.785654 7.427331 40 H 4.926791 7.370708 7.953455 3.612054 5.590756 41 H 6.562190 4.513663 2.590294 2.250315 3.777754 42 H 8.879952 4.505220 2.596803 5.993132 6.129469 43 H 7.377683 2.555957 4.509750 5.768690 5.452601 44 H 4.171451 2.315181 6.150730 3.361324 2.073208 45 H 3.505503 3.841675 6.772652 2.724699 2.042972 46 H 4.200951 4.649846 5.472295 2.623631 5.181299 47 H 3.452745 4.390099 6.575557 3.941622 5.960497 48 H 4.605210 3.467980 4.884929 3.362187 5.263467 6 7 8 9 10 6 N 0.000000 7 N 2.262711 0.000000 8 N 4.418888 6.412389 0.000000 9 N 9.121279 11.199268 7.633398 0.000000 10 C 1.321753 1.358170 5.713182 9.881460 0.000000 11 C 2.203684 1.321981 5.649379 11.287546 2.086888 12 C 2.433277 3.602795 3.360388 10.018323 3.472450 13 C 3.302315 4.415763 2.962929 9.999929 4.295262 14 C 4.609601 5.899089 2.478097 10.052964 5.729570 15 C 5.742875 6.936807 3.180623 10.381942 6.787884 16 C 4.704058 6.426892 1.304928 8.894881 5.977037 17 C 6.017344 8.034220 2.306423 7.760242 7.334072 18 C 5.216721 7.347460 1.378656 6.862649 6.522145 19 C 8.189871 10.328553 6.487613 1.163082 9.036975 20 C 5.591309 7.832223 2.463102 5.393279 6.811499 21 C 6.499239 8.754344 3.731638 4.832349 7.674071 22 C 7.216657 9.466897 4.877294 3.510140 8.280726 23 C 7.138903 9.346015 5.090497 2.592284 8.107871 24 C 6.319365 8.484544 4.253485 3.511251 7.291194 25 C 5.493919 7.689639 2.872866 4.833965 6.602775 26 C 4.037186 4.381228 4.422052 11.335452 4.668942 27 C 4.414626 4.491324 5.179238 11.502785 4.796654 28 C 5.502763 5.073180 6.529640 12.816753 5.648989 29 C 6.194825 5.534029 7.205301 13.907576 6.323971 30 C 5.932747 5.440717 6.686374 13.779540 6.227197 31 C 4.922518 4.884250 5.360465 12.559882 5.449311 32 H 2.100935 2.150989 6.331572 9.571868 1.081886 33 H 3.232490 2.149047 6.147151 12.237797 3.146833 34 H 3.248118 5.028303 1.901655 8.156012 4.387190 35 H 5.086101 6.135380 3.321125 10.946464 6.145540 36 H 6.888364 8.926117 3.350335 7.716126 8.189214 37 H 6.871037 9.081617 4.071204 5.636006 8.071144 38 H 8.046056 10.276185 5.835139 3.492269 9.077613 39 H 6.579040 8.627875 4.894048 3.494687 7.428488 40 H 5.090088 7.178534 2.528419 5.647954 6.176166 41 H 4.203663 4.554487 4.921689 10.694939 4.597798 42 H 7.143497 6.261796 8.278862 14.909238 7.151122 43 H 6.728983 6.112790 7.448165 14.692656 6.996446 44 H 3.259886 3.959635 4.076459 10.950911 4.118042 45 H 2.517703 4.186840 2.747570 9.193945 3.747810 46 H 5.643522 6.966335 3.000507 9.659918 6.671994 47 H 6.639663 7.925872 3.481750 10.569864 7.747140 48 H 6.091648 6.949925 4.185959 11.343435 6.994984 11 12 13 14 15 11 C 0.000000 12 C 2.524229 0.000000 13 C 3.383909 1.554068 0.000000 14 C 4.795358 2.543834 1.565620 0.000000 15 C 5.892628 3.918288 2.562956 1.534434 0.000000 16 C 5.448369 2.967389 2.521048 1.504427 2.481775 17 C 7.212353 4.789685 4.817494 3.915909 4.671891 18 C 6.658704 4.375786 4.265000 3.671370 4.352656 19 C 10.329295 8.942538 8.916724 8.921570 9.279606 20 C 7.361521 5.348752 5.274424 4.934270 5.488457 21 C 8.347563 6.390071 6.518980 6.145468 6.777900 22 C 9.219577 7.466383 7.584281 7.344242 7.896555 23 C 9.216469 7.655576 7.618057 7.544611 7.949008 24 C 8.332423 6.812411 6.587344 6.601429 6.889146 25 C 7.363284 5.617351 5.333280 5.239548 5.577072 26 C 3.311012 2.517681 1.524730 2.537694 2.998032 27 C 3.731600 3.586074 2.534192 3.623094 3.665270 28 C 4.398222 4.727483 3.809280 4.770787 4.657631 29 C 4.707441 5.087558 4.353771 5.126233 5.096254 30 C 4.375203 4.398450 3.851164 4.424474 4.636740 31 C 3.680706 3.113029 2.564222 3.127458 3.616278 32 H 3.131738 4.459165 5.221462 6.633453 7.639414 33 H 1.081069 2.859691 3.586922 4.870359 5.913377 34 H 4.387635 2.658680 1.921836 2.471806 3.069203 35 H 4.911628 2.737491 2.169043 1.093519 2.154933 36 H 8.133995 5.750076 5.877723 4.952135 5.669732 37 H 8.594554 6.545424 6.811542 6.310251 7.052161 38 H 10.055637 8.327100 8.545708 8.274438 8.874287 39 H 8.578883 7.268800 6.928587 7.078286 7.233286 40 H 6.817902 5.133155 4.618541 4.617700 4.807440 41 H 4.018091 3.826041 2.725457 3.862935 3.818066 42 H 5.540428 6.135673 5.437642 6.177016 6.060079 43 H 5.023502 5.079587 4.700610 5.099616 5.349297 44 H 2.724234 1.091176 2.189536 2.815307 4.226522 45 H 3.301838 1.091291 2.177546 2.729982 4.176239 46 H 6.073217 4.223816 2.784945 2.169618 1.092435 47 H 6.844942 4.711128 3.514436 2.172011 1.093030 48 H 5.876310 4.241260 2.830840 2.174868 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433305 0.000000 18 C 2.230017 1.371775 0.000000 19 C 7.741186 6.610794 5.699569 0.000000 20 C 3.597633 2.535604 1.469454 4.230197 0.000000 21 C 4.721909 3.028931 2.502502 3.717842 1.403071 22 C 5.978823 4.406410 3.774147 2.452352 2.424776 23 C 6.328281 5.206585 4.270375 1.429202 2.800996 24 C 5.546614 4.943726 3.764637 2.452782 2.425061 25 C 4.163225 3.763301 2.486976 3.718863 1.402463 26 C 3.864206 6.247669 5.752366 10.281077 6.756562 27 C 4.871635 7.236136 6.548173 10.513682 7.361515 28 C 6.126865 8.529853 7.901884 11.848815 8.742186 29 C 6.578905 8.992634 8.551059 12.900156 9.542132 30 C 5.874713 8.224339 7.964465 12.721004 9.091217 31 C 4.533031 6.862360 6.611668 11.480382 7.762493 32 H 6.760863 7.929833 7.030060 8.822160 7.107200 33 H 5.729265 7.629888 7.210371 11.249790 8.061938 34 H 2.422628 4.171721 3.153798 7.092817 3.765501 35 H 2.119892 4.265779 4.332955 9.801680 5.702015 36 H 3.492078 1.080570 2.215568 6.606543 2.940066 37 H 4.826966 2.742281 2.729015 4.583361 2.163077 38 H 6.865785 5.069860 4.648040 2.674781 3.408104 39 H 6.189279 5.882643 4.634199 2.675918 3.408429 40 H 3.786678 4.034236 2.688049 4.592980 2.152494 41 H 4.887547 7.130487 6.267492 9.748639 6.894445 42 H 7.643258 10.059493 9.627754 13.917827 10.612741 43 H 6.520977 8.787291 8.668077 13.616101 9.869424 44 H 3.384195 5.147567 5.003547 9.859327 6.116470 45 H 2.551230 3.924626 3.525025 8.103948 4.463175 46 H 2.767170 4.795462 4.194930 8.594563 5.097002 47 H 2.691741 4.481331 4.403978 9.458242 5.596458 48 H 3.436688 5.706315 5.408253 10.257088 6.535157 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411751 1.402735 0.000000 24 C 2.790203 2.427963 1.401784 0.000000 25 C 2.415538 2.790129 2.411740 1.386219 0.000000 26 C 8.028204 9.068039 9.022209 7.914635 6.705764 27 C 8.692803 9.599229 9.353399 8.131952 7.048806 28 C 10.076510 10.983010 10.712861 9.469751 8.411221 29 C 10.839733 11.845666 11.701968 10.513848 9.374268 30 C 10.323050 11.428814 11.448169 10.354937 9.126560 31 C 8.968698 10.098384 10.179195 9.138295 7.878131 32 H 7.876657 8.313989 8.036617 7.276194 6.781312 33 H 9.075807 10.032828 10.086887 9.185320 8.135825 34 H 5.096912 5.991871 5.838861 4.721739 3.527428 35 H 6.801239 8.071310 8.401901 7.546605 6.172151 36 H 2.933097 4.252942 5.274624 5.286769 4.289858 37 H 1.085086 2.133203 3.389894 3.875045 3.403938 38 H 2.147297 1.084655 2.159250 3.410348 3.874755 39 H 3.874969 3.410633 2.158497 1.084774 2.148374 40 H 3.397576 3.874331 3.395054 2.142870 1.084224 41 H 8.243843 9.035876 8.658631 7.384774 6.402549 42 H 11.917225 12.912104 12.739536 11.530900 10.413261 43 H 11.054679 12.212472 12.314854 11.267638 10.006793 44 H 7.078468 8.232717 8.543762 7.768679 6.536721 45 H 5.402225 6.500063 6.797684 6.080031 4.892686 46 H 6.452916 7.443642 7.326545 6.171053 4.938264 47 H 6.792760 7.952868 8.112289 7.148892 5.834195 48 H 7.839558 8.945198 8.948852 7.837689 6.553550 26 27 28 29 30 26 C 0.000000 27 C 1.395875 0.000000 28 C 2.410117 1.386688 0.000000 29 C 2.829147 2.430529 1.386401 0.000000 30 C 2.445832 2.787438 2.383057 1.391437 0.000000 31 C 1.396765 2.381128 2.724302 2.396756 1.385642 32 H 5.640702 5.631829 6.457919 7.222501 7.230268 33 H 3.151786 3.666600 4.078957 4.079643 3.612172 34 H 3.195569 3.612853 4.998035 5.879834 5.635359 35 H 2.765936 4.044118 5.002359 5.059652 4.106318 36 H 7.302720 8.312784 9.601431 10.034072 9.221552 37 H 8.331937 9.137909 10.508537 11.157948 10.516700 38 H 10.045744 10.622714 12.008549 12.841519 12.378362 39 H 8.137282 8.169496 9.452967 10.589578 10.572704 40 H 5.888466 6.114356 7.454257 8.466731 8.311400 41 H 2.147479 1.082773 2.148459 3.406010 3.870124 42 H 3.913107 3.407075 2.148944 1.084155 2.164717 43 H 3.413124 3.871360 3.380927 2.164655 1.084451 44 H 2.741301 3.990712 4.929953 4.987161 4.052804 45 H 3.462379 4.491062 5.716713 6.140191 5.434877 46 H 3.322019 3.652222 4.732533 5.437648 5.220662 47 H 4.008139 4.727657 5.639973 5.960981 5.406525 48 H 2.667033 3.193770 3.929536 4.236085 3.846657 31 32 33 34 35 31 C 0.000000 32 H 6.488942 0.000000 33 H 3.111265 4.162791 0.000000 34 H 4.433953 5.019851 4.962815 0.000000 35 H 2.834608 7.123799 4.783148 3.475187 0.000000 36 H 7.861614 8.734796 8.557060 5.214481 5.209573 37 H 9.138989 8.340368 9.257520 5.625798 6.812960 38 H 11.031964 9.067724 10.872590 7.015722 8.938789 39 H 9.433486 7.324406 9.456407 5.011019 8.085720 40 H 7.122493 6.423781 7.550920 2.742924 5.633464 41 H 3.369679 5.290282 4.223030 3.174290 4.523948 42 H 3.390687 8.006136 4.847110 6.934115 6.066632 43 H 2.136479 8.019832 4.121167 6.556218 4.578497 44 H 2.807731 5.155147 2.685339 3.640498 2.562383 45 H 4.106460 4.596920 3.790823 2.553902 3.019433 46 H 4.246310 7.416671 6.247390 2.648765 3.062967 47 H 4.428753 8.595429 6.834362 3.877006 2.514437 48 H 3.064511 7.890701 5.736322 3.745297 2.475838 36 37 38 39 40 36 H 0.000000 37 H 2.315620 0.000000 38 H 4.713526 2.457312 0.000000 39 H 6.300345 4.959778 4.306024 0.000000 40 H 4.761598 4.300897 4.958967 2.472607 0.000000 41 H 8.207557 8.799970 10.081418 7.320375 5.422478 42 H 11.097026 12.241233 13.913196 11.565175 9.485493 43 H 9.735699 11.165074 13.130607 11.537613 9.233460 44 H 6.041563 7.092448 9.039438 8.282615 6.097613 45 H 4.832735 5.506856 7.318546 6.651426 4.584407 46 H 5.804815 6.884959 8.468037 6.400141 4.061290 47 H 5.369484 6.974147 8.880958 7.570030 5.179029 48 H 6.701361 8.116011 9.933532 8.105386 5.717993 41 42 43 44 45 41 H 0.000000 42 H 4.291509 0.000000 43 H 4.954124 2.522681 0.000000 44 H 4.476134 5.987168 4.531984 0.000000 45 H 4.567287 7.199360 6.085836 1.772171 0.000000 46 H 3.492807 6.392415 6.055558 4.766601 4.406800 47 H 4.896449 6.874749 5.986027 4.910976 4.821924 48 H 3.558342 5.132648 4.542593 4.415922 4.736850 46 47 48 46 H 0.000000 47 H 1.775525 0.000000 48 H 1.774787 1.771056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294849 0.0725755 0.0656231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8520505245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000886 0.000025 0.000157 Rot= 1.000000 0.000004 -0.000014 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1722. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1722. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2841 2414. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20795238 A.U. after 7 cycles NFock= 7 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 -0.000031217 -0.000016928 0.000006217 2 9 -0.000035190 0.000077842 -0.000042902 3 9 0.000039095 -0.000016667 -0.000022448 4 8 0.000037093 0.000023101 0.000080276 5 7 0.000038792 0.000008361 0.000025204 6 7 0.000000387 0.000030610 0.000015604 7 7 0.000053294 0.000062492 0.000023903 8 7 -0.000148809 -0.000166493 0.000105549 9 7 0.000009828 -0.000057331 0.000028251 10 6 0.000009487 -0.000014929 -0.000033100 11 6 -0.000010013 0.000041990 -0.000035606 12 6 -0.000030852 0.000066194 0.000049649 13 6 0.000034584 0.000010789 -0.000103112 14 6 -0.000080334 -0.000080008 0.000090750 15 6 -0.000045548 -0.000024711 -0.000009250 16 6 -0.000060948 -0.000033501 0.000034790 17 6 -0.000028175 0.000042229 0.000018259 18 6 -0.000018874 -0.000016247 -0.000070904 19 6 -0.000000434 0.000090305 -0.000046616 20 6 -0.000012963 -0.000000914 -0.000012992 21 6 -0.000012043 0.000006525 0.000031377 22 6 -0.000018334 -0.000003235 0.000031456 23 6 -0.000004771 -0.000036283 0.000001363 24 6 0.000023235 -0.000017561 -0.000013783 25 6 0.000025871 -0.000009658 -0.000019722 26 6 -0.000034607 0.000083845 -0.000049908 27 6 -0.000004252 0.000003869 0.000004934 28 6 -0.000017600 0.000011678 0.000003343 29 6 -0.000020584 0.000007448 0.000016058 30 6 -0.000011069 0.000017909 0.000007162 31 6 0.000045924 -0.000113641 -0.000046366 32 1 -0.000002480 -0.000003923 -0.000001924 33 1 0.000012856 0.000023767 0.000022137 34 1 0.000298003 0.000037342 -0.000060597 35 1 0.000008769 -0.000071230 0.000033532 36 1 -0.000009029 0.000009721 -0.000002033 37 1 0.000008641 -0.000013968 0.000007317 38 1 -0.000008736 -0.000000972 -0.000002003 39 1 -0.000002105 -0.000002486 -0.000009502 40 1 -0.000003741 -0.000006951 0.000020322 41 1 -0.000005335 0.000000866 -0.000013933 42 1 0.000002993 0.000001958 -0.000005373 43 1 0.000004348 0.000001074 0.000001806 44 1 0.000024872 0.000018926 -0.000005610 45 1 0.000004837 0.000048765 -0.000044277 46 1 -0.000023081 -0.000023299 -0.000025512 47 1 0.000001195 0.000013094 0.000004501 48 1 -0.000002978 -0.000009765 0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298003 RMS 0.000046883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641336 RMS 0.000102405 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= -9.56D-07 DEPred=-1.15D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-03 DXNew= 1.2183D-01 1.3534D-02 Trust test= 8.29D-01 RLast= 4.51D-03 DXMaxT set to 7.24D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00310 0.00537 0.00711 0.00871 Eigenvalues --- 0.00961 0.01167 0.01233 0.01530 0.01581 Eigenvalues --- 0.01712 0.01791 0.01936 0.02058 0.02067 Eigenvalues --- 0.02111 0.02133 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02189 0.02203 0.02206 0.02210 Eigenvalues --- 0.02227 0.02231 0.02239 0.02246 0.02256 Eigenvalues --- 0.02260 0.02335 0.02419 0.02477 0.02499 Eigenvalues --- 0.02945 0.04136 0.04415 0.04990 0.05150 Eigenvalues --- 0.05382 0.05559 0.05606 0.05894 0.06067 Eigenvalues --- 0.06895 0.07518 0.08416 0.09584 0.12719 Eigenvalues --- 0.15444 0.15679 0.15834 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16015 0.16038 0.16235 0.16816 Eigenvalues --- 0.18593 0.18923 0.20688 0.21790 0.22026 Eigenvalues --- 0.22247 0.22717 0.22896 0.23430 0.23591 Eigenvalues --- 0.23785 0.23941 0.24575 0.24920 0.24985 Eigenvalues --- 0.25000 0.25010 0.25142 0.25623 0.25747 Eigenvalues --- 0.25854 0.27223 0.28947 0.29133 0.29820 Eigenvalues --- 0.30174 0.31726 0.33292 0.34325 0.34428 Eigenvalues --- 0.34509 0.34563 0.34590 0.34776 0.35324 Eigenvalues --- 0.35403 0.35415 0.35448 0.35483 0.35491 Eigenvalues --- 0.35650 0.35764 0.35820 0.35889 0.35990 Eigenvalues --- 0.37768 0.38853 0.41009 0.41625 0.42345 Eigenvalues --- 0.42824 0.43066 0.45075 0.45395 0.46197 Eigenvalues --- 0.46597 0.46643 0.46865 0.46934 0.47456 Eigenvalues --- 0.47632 0.47993 0.48208 0.49813 0.52040 Eigenvalues --- 0.52264 0.53370 0.54130 0.56086 0.59214 Eigenvalues --- 0.63038 0.63801 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.95719845D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93519 -0.01170 0.03996 0.12406 -0.04195 RFO-DIIS coefs: 3.00000 -0.97213 -0.70781 -0.50465 -0.86097 Iteration 1 RMS(Cart)= 0.00055517 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28333 0.00005 -0.00003 -0.00006 -0.00008 3.28325 R2 3.24076 -0.00005 0.00003 -0.00007 -0.00004 3.24072 R3 2.56000 0.00003 0.00004 -0.00002 0.00002 2.56002 R4 2.54033 0.00005 -0.00004 0.00000 -0.00004 2.54028 R5 2.65214 0.00024 -0.00001 0.00007 0.00006 2.65220 R6 1.84833 -0.00013 -0.00004 0.00012 0.00008 1.84842 R7 2.55194 0.00001 -0.00001 -0.00005 -0.00005 2.55188 R8 2.54326 0.00010 0.00002 0.00004 0.00006 2.54333 R9 2.73200 0.00016 -0.00009 0.00012 0.00003 2.73203 R10 2.49775 0.00002 0.00001 0.00000 0.00001 2.49776 R11 2.56657 -0.00001 -0.00003 0.00006 0.00003 2.56660 R12 2.49818 0.00005 -0.00004 0.00001 -0.00003 2.49815 R13 2.46596 0.00001 -0.00004 0.00011 0.00008 2.46603 R14 2.60528 0.00000 -0.00005 0.00001 -0.00004 2.60524 R15 2.19791 0.00005 -0.00003 0.00005 0.00002 2.19793 R16 2.04447 -0.00000 -0.00000 -0.00000 -0.00001 2.04446 R17 2.04292 -0.00001 0.00002 -0.00004 -0.00002 2.04291 R18 2.93676 0.00023 -0.00007 0.00023 0.00016 2.93692 R19 2.06202 -0.00001 0.00004 -0.00008 -0.00005 2.06198 R20 2.06224 -0.00006 0.00006 -0.00008 -0.00002 2.06222 R21 2.95859 0.00061 -0.00015 0.00040 0.00025 2.95884 R22 2.88132 0.00016 0.00002 0.00015 0.00018 2.88150 R23 2.89966 0.00005 0.00001 0.00001 0.00002 2.89968 R24 2.84295 0.00020 -0.00013 0.00011 -0.00002 2.84294 R25 2.06645 -0.00006 0.00005 -0.00011 -0.00006 2.06639 R26 2.06440 -0.00001 -0.00000 0.00001 0.00001 2.06441 R27 2.06553 -0.00001 0.00003 -0.00006 -0.00003 2.06550 R28 2.06497 -0.00002 -0.00002 0.00001 -0.00000 2.06497 R29 2.59228 0.00001 0.00003 0.00000 0.00003 2.59231 R30 2.04198 0.00000 -0.00001 0.00001 0.00000 2.04198 R31 2.77687 0.00004 -0.00001 0.00003 0.00002 2.77688 R32 2.70080 -0.00002 0.00006 -0.00013 -0.00006 2.70074 R33 2.65142 0.00005 -0.00006 0.00013 0.00006 2.65149 R34 2.65027 0.00003 -0.00009 0.00015 0.00006 2.65033 R35 2.61766 0.00001 0.00002 -0.00004 -0.00002 2.61764 R36 2.05052 -0.00001 0.00002 -0.00003 -0.00002 2.05050 R37 2.65079 0.00003 -0.00007 0.00014 0.00007 2.65086 R38 2.04970 -0.00000 -0.00000 0.00000 0.00000 2.04970 R39 2.64899 0.00001 -0.00005 0.00008 0.00003 2.64902 R40 2.61957 -0.00000 0.00003 -0.00004 -0.00001 2.61956 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04993 R42 2.04889 -0.00002 0.00000 -0.00002 -0.00001 2.04888 R43 2.63782 0.00003 -0.00002 0.00003 0.00002 2.63784 R44 2.63950 0.00005 0.00001 0.00002 0.00003 2.63953 R45 2.62046 0.00001 -0.00001 0.00003 0.00003 2.62049 R46 2.04614 -0.00001 -0.00001 0.00002 0.00001 2.04615 R47 2.61992 -0.00001 -0.00002 0.00004 0.00002 2.61994 R48 2.62944 -0.00002 0.00002 -0.00004 -0.00002 2.62941 R49 2.04876 0.00001 -0.00001 0.00002 0.00002 2.04877 R50 2.61848 -0.00000 -0.00001 0.00000 -0.00001 2.61848 R51 2.04932 -0.00000 0.00001 -0.00001 -0.00001 2.04931 A1 1.56428 0.00005 -0.00008 0.00006 -0.00002 1.56427 A2 1.85398 0.00047 0.00034 0.00002 0.00036 1.85434 A3 1.91345 -0.00005 -0.00001 0.00002 0.00001 1.91346 A4 2.11067 0.00000 0.00005 0.00000 0.00005 2.11071 A5 2.25859 0.00005 -0.00002 -0.00001 -0.00004 2.25855 A6 1.78746 0.00003 -0.00001 -0.00001 -0.00002 1.78744 A7 1.78486 -0.00002 0.00001 -0.00004 -0.00003 1.78483 A8 1.96124 0.00003 -0.00003 -0.00007 -0.00009 1.96115 A9 2.01047 0.00002 0.00000 0.00003 0.00003 2.01050 A10 2.12143 -0.00001 0.00001 -0.00005 -0.00004 2.12139 A11 2.15126 -0.00001 -0.00001 0.00002 0.00001 2.15127 A12 1.92853 0.00002 0.00001 0.00000 0.00001 1.92853 A13 2.14595 0.00001 0.00006 -0.00011 -0.00007 2.14588 A14 2.20866 -0.00003 -0.00003 0.00011 0.00007 2.20872 A15 1.96841 0.00016 0.00005 0.00001 0.00006 1.96846 A16 1.89915 -0.00008 -0.00008 0.00010 0.00003 1.89917 A17 1.85764 -0.00005 -0.00001 0.00011 0.00011 1.85775 A18 1.92876 -0.00002 -0.00005 -0.00000 -0.00006 1.92869 A19 1.91221 -0.00003 0.00002 -0.00002 -0.00000 1.91220 A20 1.89515 0.00002 0.00008 -0.00021 -0.00012 1.89503 A21 1.91778 -0.00010 -0.00004 0.00005 -0.00000 1.91778 A22 1.92497 0.00028 -0.00004 0.00010 0.00004 1.92501 A23 1.87235 -0.00010 0.00012 -0.00000 0.00013 1.87247 A24 1.90687 0.00005 -0.00009 0.00012 0.00002 1.90690 A25 1.91491 0.00005 0.00007 -0.00023 -0.00017 1.91475 A26 1.92678 -0.00018 0.00001 -0.00004 -0.00002 1.92676 A27 1.94653 -0.00008 0.00012 -0.00011 -0.00000 1.94652 A28 1.92666 0.00064 -0.00019 0.00014 -0.00006 1.92660 A29 1.88486 -0.00021 -0.00004 0.00014 0.00011 1.88497 A30 1.91120 -0.00034 -0.00011 0.00024 0.00010 1.91130 A31 1.90269 0.00011 0.00014 -0.00014 -0.00001 1.90268 A32 1.89075 -0.00013 0.00013 -0.00028 -0.00015 1.89060 A33 1.92390 0.00006 -0.00002 0.00007 0.00005 1.92394 A34 1.92659 -0.00003 0.00004 -0.00005 -0.00001 1.92658 A35 1.93084 0.00000 0.00002 -0.00005 -0.00004 1.93080 A36 1.89660 -0.00002 -0.00002 0.00004 0.00002 1.89662 A37 1.89581 -0.00002 -0.00002 0.00004 0.00001 1.89582 A38 1.88922 0.00000 0.00003 -0.00005 -0.00002 1.88920 A39 1.98157 -0.00007 0.00012 -0.00002 0.00007 1.98164 A40 2.14348 -0.00029 0.00012 0.00005 0.00011 2.14360 A41 2.15785 0.00036 -0.00010 -0.00004 -0.00018 2.15766 A42 1.92828 -0.00003 0.00005 -0.00004 0.00000 1.92828 A43 2.10592 0.00000 -0.00002 -0.00005 -0.00007 2.10585 A44 2.24873 0.00003 -0.00003 0.00008 0.00006 2.24879 A45 1.98929 0.00002 -0.00002 0.00006 0.00004 1.98933 A46 2.08899 -0.00001 -0.00002 -0.00001 -0.00003 2.08896 A47 2.20482 -0.00001 0.00004 -0.00005 -0.00001 2.20481 A48 2.11492 0.00004 0.00004 -0.00007 -0.00003 2.11489 A49 2.09384 -0.00003 0.00000 -0.00000 0.00000 2.09384 A50 2.07443 -0.00001 -0.00004 0.00007 0.00003 2.07446 A51 2.10889 -0.00000 0.00003 -0.00004 -0.00002 2.10887 A52 2.09835 0.00002 -0.00005 0.00009 0.00003 2.09839 A53 2.07578 -0.00001 0.00003 -0.00004 -0.00002 2.07576 A54 2.09054 -0.00001 0.00005 -0.00009 -0.00004 2.09050 A55 2.09945 -0.00000 0.00005 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3.13322 D26 -0.00888 -0.00001 0.00024 -0.00002 0.00023 -0.00865 D27 -3.12557 0.00010 -0.00001 0.00024 0.00020 -3.12537 D28 0.01481 -0.00003 -0.00023 -0.00007 -0.00030 0.01450 D29 -3.13983 -0.00004 -0.00018 -0.00001 -0.00020 -3.14003 D30 0.92000 -0.00014 0.00011 -0.00002 0.00008 0.92008 D31 3.03411 0.00017 -0.00006 0.00020 0.00014 3.03425 D32 -1.13452 0.00001 -0.00006 0.00009 0.00003 -1.13450 D33 3.05004 -0.00015 0.00000 0.00011 0.00011 3.05015 D34 -1.11904 0.00016 -0.00017 0.00034 0.00017 -1.11886 D35 0.99551 0.00000 -0.00016 0.00022 0.00006 0.99557 D36 -1.14563 -0.00016 0.00008 -0.00016 -0.00008 -1.14572 D37 0.96848 0.00015 -0.00009 0.00007 -0.00002 0.96845 D38 3.08303 -0.00001 -0.00009 -0.00005 -0.00014 3.08289 D39 -1.05549 0.00002 0.00007 -0.00009 -0.00002 -1.05551 D40 1.07334 -0.00002 -0.00019 0.00024 0.00007 1.07340 D41 3.13744 0.00007 -0.00015 0.00007 -0.00008 3.13736 D42 3.11796 -0.00005 0.00024 -0.00029 -0.00006 3.11790 D43 -1.03640 -0.00009 -0.00002 0.00004 0.00003 -1.03637 D44 1.02770 -0.00001 0.00002 -0.00014 -0.00012 1.02758 D45 1.01064 -0.00003 0.00021 -0.00005 0.00014 1.01079 D46 3.13947 -0.00008 -0.00005 0.00028 0.00023 3.13970 D47 -1.07962 0.00001 -0.00001 0.00010 0.00009 -1.07953 D48 -0.01354 0.00012 -0.00030 0.00042 0.00013 -0.01341 D49 -3.14026 0.00011 -0.00015 0.00021 0.00006 -3.14020 D50 2.06909 -0.00003 -0.00025 0.00035 0.00011 2.06920 D51 -1.05762 -0.00005 -0.00010 0.00014 0.00004 -1.05758 D52 -2.11158 -0.00006 -0.00031 0.00033 0.00002 -2.11156 D53 1.04489 -0.00007 -0.00016 0.00012 -0.00005 1.04484 D54 1.00538 0.00026 -0.00036 0.00027 -0.00008 1.00530 D55 3.10077 0.00026 -0.00036 0.00033 -0.00004 3.10073 D56 -1.09176 0.00024 -0.00030 0.00021 -0.00009 -1.09186 D57 -1.13234 -0.00026 -0.00009 0.00000 -0.00008 -1.13242 D58 0.96304 -0.00026 -0.00009 0.00006 -0.00003 0.96301 D59 3.05370 -0.00028 -0.00003 -0.00007 -0.00009 3.05361 D60 3.08508 0.00002 -0.00025 0.00029 0.00004 3.08512 D61 -1.10272 0.00002 -0.00025 0.00034 0.00009 -1.10263 D62 0.98794 0.00001 -0.00018 0.00022 0.00003 0.98797 D63 2.37810 -0.00006 -0.00038 0.00016 -0.00022 2.37789 D64 -0.79066 -0.00017 -0.00005 -0.00012 -0.00018 -0.79084 D65 -1.75556 0.00004 -0.00048 0.00028 -0.00019 -1.75575 D66 1.35887 -0.00007 -0.00015 0.00000 -0.00015 1.35871 D67 0.31761 -0.00009 -0.00031 0.00008 -0.00022 0.31739 D68 -2.85115 -0.00020 0.00001 -0.00020 -0.00019 -2.85134 D69 -0.01381 0.00005 0.00011 0.00012 0.00023 -0.01359 D70 -3.14135 0.00006 0.00006 0.00006 0.00012 -3.14123 D71 3.10299 -0.00000 0.00006 -0.00012 -0.00006 3.10294 D72 -0.02454 0.00001 0.00001 -0.00018 -0.00017 -0.02470 D73 2.86110 0.00002 0.00006 0.00002 0.00009 2.86118 D74 -0.28105 0.00000 0.00003 0.00005 0.00008 -0.28097 D75 -0.29528 -0.00000 0.00011 0.00008 0.00020 -0.29508 D76 2.84575 -0.00002 0.00009 0.00011 0.00019 2.84595 D77 3.13062 -0.00001 -0.00004 0.00005 0.00000 3.13062 D78 -0.03050 -0.00001 -0.00009 0.00016 0.00007 -0.03043 D79 -0.01042 0.00000 -0.00001 0.00002 0.00001 -0.01042 D80 3.11164 0.00001 -0.00006 0.00014 0.00008 3.11172 D81 -3.13380 0.00001 0.00005 -0.00007 -0.00001 -3.13381 D82 -0.00072 0.00001 0.00010 -0.00016 -0.00007 -0.00078 D83 0.00725 -0.00000 0.00002 -0.00004 -0.00002 0.00723 D84 3.14033 -0.00001 0.00006 -0.00013 -0.00007 3.14026 D85 0.00641 0.00000 -0.00001 0.00005 0.00004 0.00645 D86 3.13819 0.00000 -0.00002 0.00006 0.00004 3.13823 D87 -3.11590 -0.00001 0.00003 -0.00006 -0.00003 -3.11593 D88 0.01588 -0.00000 0.00002 -0.00006 -0.00003 0.01585 D89 3.13883 0.00000 0.00002 -0.00010 -0.00009 3.13874 D90 0.00088 -0.00000 0.00003 -0.00011 -0.00008 0.00081 D91 0.00701 -0.00000 0.00003 -0.00011 -0.00008 0.00693 D92 -3.13093 -0.00000 0.00004 -0.00011 -0.00007 -3.13100 D93 3.14124 -0.00000 -0.00001 0.00008 0.00007 3.14131 D94 0.00320 0.00000 -0.00004 0.00010 0.00006 0.00326 D95 -0.00401 0.00000 -0.00002 0.00008 0.00006 -0.00394 D96 3.14114 0.00000 -0.00005 0.00010 0.00005 3.14119 D97 -0.00013 -0.00000 -0.00001 -0.00001 -0.00002 -0.00014 D98 -3.13317 0.00001 -0.00004 0.00008 0.00004 -3.13314 D99 3.13790 -0.00000 0.00002 -0.00003 -0.00000 3.13790 D100 0.00486 0.00000 -0.00001 0.00006 0.00005 0.00491 D101 -3.12751 -0.00001 0.00005 -0.00005 -0.00002 -3.12753 D102 0.01365 -0.00000 -0.00006 0.00012 0.00007 0.01372 D103 0.00003 0.00000 -0.00009 0.00015 0.00005 0.00008 D104 3.14119 0.00001 -0.00020 0.00032 0.00014 3.14132 D105 -0.01239 0.00003 -0.00015 0.00029 0.00014 -0.01225 D106 3.12793 0.00000 0.00000 -0.00002 -0.00003 3.12790 D107 -3.13957 0.00002 -0.00003 0.00009 0.00007 -3.13950 D108 0.00075 -0.00001 0.00013 -0.00023 -0.00009 0.00066 D109 3.14094 0.00000 0.00003 -0.00002 0.00002 3.14095 D110 -0.00063 0.00000 0.00001 -0.00000 0.00000 -0.00063 D111 -0.00022 -0.00000 0.00011 -0.00019 -0.00007 -0.00029 D112 3.14140 -0.00000 0.00009 -0.00018 -0.00009 3.14131 D113 -3.14111 -0.00000 0.00003 -0.00006 -0.00003 -3.14114 D114 0.00043 -0.00000 -0.00002 -0.00001 -0.00002 0.00041 D115 0.00046 -0.00000 0.00005 -0.00007 -0.00001 0.00045 D116 -3.14119 -0.00000 0.00000 -0.00002 -0.00001 -3.14119 D117 0.00030 -0.00000 -0.00002 -0.00001 -0.00003 0.00027 D118 -3.14052 -0.00000 -0.00001 -0.00001 -0.00002 -3.14054 D119 -3.14124 -0.00000 0.00002 -0.00006 -0.00003 -3.14127 D120 0.00113 -0.00000 0.00003 -0.00006 -0.00003 0.00110 D121 3.13941 -0.00002 0.00008 -0.00015 -0.00008 3.13933 D122 -0.00093 0.00001 -0.00007 0.00016 0.00008 -0.00084 D123 -0.00294 -0.00001 0.00006 -0.00015 -0.00008 -0.00302 D124 3.13991 0.00001 -0.00009 0.00017 0.00008 3.13999 Item Value Threshold Converged? Maximum Force 0.000641 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.003690 0.000006 NO RMS Displacement 0.000555 0.000004 NO Predicted change in Energy=-7.447713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977310 7.951184 6.685448 2 9 0 -1.997974 10.822174 2.797502 3 9 0 2.381990 9.360270 -0.046368 4 8 0 1.073509 8.414597 4.469438 5 7 0 1.117837 11.189160 5.103494 6 7 0 2.117470 10.909298 5.967200 7 7 0 2.713075 12.601435 4.588085 8 7 0 -0.493652 7.381952 6.485371 9 7 0 3.783359 4.253288 11.979732 10 6 0 3.047284 11.781325 5.617836 11 6 0 1.490655 12.195229 4.290967 12 6 0 -0.110456 10.426750 5.116064 13 6 0 -0.060123 9.188884 4.177693 14 6 0 -1.361796 8.340587 4.371645 15 6 0 -1.381740 7.119500 3.442628 16 6 0 -1.483385 7.886628 5.800774 17 6 0 -2.191030 7.256436 8.041923 18 6 0 -0.867663 7.026027 7.763678 19 6 0 2.995630 4.726146 11.266516 20 6 0 0.124820 6.441715 8.676299 21 6 0 -0.109412 6.375543 10.058132 22 6 0 0.825583 5.811507 10.910432 23 6 0 2.026399 5.305850 10.390698 24 6 0 2.275967 5.373893 9.012972 25 6 0 1.331234 5.937208 8.169324 26 6 0 0.064705 9.646864 2.728637 27 6 0 1.180133 9.288240 1.969889 28 6 0 1.295555 9.721949 0.657821 29 6 0 0.333390 10.512707 0.048660 30 6 0 -0.784093 10.877765 0.792991 31 6 0 -0.897260 10.444133 2.104153 32 1 0 3.998736 11.830168 6.130498 33 1 0 0.848453 12.596835 3.519617 34 1 0 0.890636 7.972248 5.322458 35 1 0 -2.218812 8.978858 4.139589 36 1 0 -2.741105 7.039939 8.946456 37 1 0 -1.022916 6.784187 10.477552 38 1 0 0.636821 5.767738 11.977639 39 1 0 3.204755 4.983184 8.611170 40 1 0 1.520092 5.983087 7.102667 41 1 0 1.951516 8.671141 2.413240 42 1 0 0.457419 10.832723 -0.979744 43 1 0 -1.569256 11.494013 0.368982 44 1 0 -0.935586 11.084193 4.837601 45 1 0 -0.259771 10.098607 6.146071 46 1 0 -0.501735 6.496537 3.618504 47 1 0 -2.277116 6.518944 3.622381 48 1 0 -1.384190 7.432364 2.395643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931309 0.000000 3 F 8.719229 5.422992 0.000000 4 O 4.640537 4.245682 4.795719 0.000000 5 N 5.455025 3.893657 5.609278 2.846436 0.000000 6 N 5.934905 5.195331 6.215501 3.091388 1.350399 7 N 7.642267 5.344711 5.665061 4.497985 2.192019 8 N 2.555898 5.262936 7.405854 2.754330 4.359050 9 N 9.349360 12.684141 13.140479 9.003571 10.123931 10 C 7.218414 5.859086 6.195751 4.068103 2.082780 11 C 6.611215 4.035623 5.257750 3.807761 1.345870 12 C 4.100030 3.015762 5.830983 2.422532 1.445728 13 C 4.041128 2.885798 4.882210 1.403481 2.499161 14 C 2.848720 3.006813 5.880010 2.438391 3.846888 15 C 3.708561 3.808639 5.599982 2.959706 5.056530 16 C 1.737420 4.231061 7.162528 2.930685 4.261370 17 C 1.714916 6.344740 9.526756 4.976062 5.920244 18 C 2.543444 6.352263 8.775292 4.067959 5.324516 19 C 8.189205 11.568140 12.240629 7.968656 9.125760 20 C 3.983114 7.632492 9.470887 4.742357 6.024056 21 C 4.699201 8.721006 10.826661 6.065520 7.016088 22 C 6.073772 9.944792 11.621857 6.951542 7.919917 23 C 6.764893 10.211858 11.202549 6.755266 7.961994 24 C 6.297358 9.304967 9.898185 5.597810 7.102296 25 C 4.982123 7.987678 8.962089 4.460161 6.085052 26 C 5.271198 2.375025 3.626651 2.359355 3.021210 27 C 6.427173 3.624674 2.348391 2.649975 3.665632 28 C 7.597714 4.078733 1.344260 4.035703 4.684901 29 C 7.846597 3.617618 2.352424 4.949053 5.159873 30 C 6.935137 2.344070 3.609902 4.799391 4.721731 31 C 5.615128 1.354702 4.068535 3.687482 3.689408 32 H 8.001232 6.934368 6.846016 4.793976 3.124933 33 H 6.800075 3.431184 5.054041 4.294639 2.136067 34 H 4.101121 4.779284 5.742389 0.978140 3.232350 35 H 2.848303 2.290804 6.231780 3.356571 4.116768 36 H 2.449147 7.257216 10.606645 6.040253 6.846593 37 H 4.422849 8.731509 11.357045 6.568916 7.270977 38 H 6.770278 10.805757 12.669990 7.973057 8.767957 39 H 7.122876 9.744790 9.735954 5.785390 7.427864 40 H 4.926876 7.370754 7.953423 3.611865 5.591216 41 H 6.562273 4.513654 2.590343 2.250481 3.777950 42 H 8.880079 4.505181 2.596783 5.993371 6.129355 43 H 7.377804 2.555949 4.509736 5.768948 5.452432 44 H 4.171201 2.315023 6.150721 3.361362 2.073225 45 H 3.505335 3.841591 6.772765 2.724816 2.043056 46 H 4.201264 4.650152 5.472487 2.623821 5.181595 47 H 3.453109 4.390459 6.575722 3.941788 5.960732 48 H 4.605392 3.468290 4.885115 3.362394 5.263660 6 7 8 9 10 6 N 0.000000 7 N 2.262748 0.000000 8 N 4.419121 6.412940 0.000000 9 N 9.122949 11.201496 7.633438 0.000000 10 C 1.321756 1.358184 5.713609 9.883667 0.000000 11 C 2.203695 1.321965 5.649824 11.289288 2.086862 12 C 2.433298 3.602824 3.360452 10.019150 3.472458 13 C 3.302132 4.416396 2.962824 10.000214 4.295433 14 C 4.609703 5.899681 2.478001 10.052941 5.729891 15 C 5.742865 6.937665 3.180545 10.381501 6.788254 16 C 4.704295 6.427308 1.304968 8.894902 5.977382 17 C 6.017562 8.034193 2.306447 7.760061 7.334218 18 C 5.217101 7.347874 1.378636 6.862594 6.522600 19 C 8.190561 10.329640 6.487507 1.163094 9.038020 20 C 5.591884 7.832925 2.463071 5.393217 6.812226 21 C 6.499974 8.754974 3.731638 4.832202 7.674857 22 C 7.217477 9.467725 4.877278 3.509970 8.281681 23 C 7.139626 9.347053 5.090426 2.592262 8.108895 24 C 6.320012 8.485755 4.253452 3.511361 7.292260 25 C 5.494469 7.690688 2.872838 4.834016 6.603682 26 C 4.036815 4.381883 4.422062 11.335864 4.668958 27 C 4.414173 4.492452 5.179292 11.503239 4.796795 28 C 5.502257 5.074226 6.529715 12.817219 5.649011 29 C 6.194299 5.534624 7.205336 13.908023 6.323791 30 C 5.932327 5.440952 6.686423 13.780004 6.226958 31 C 4.922206 4.884505 5.360496 12.560327 5.449173 32 H 2.100912 2.151003 6.331992 9.574396 1.081882 33 H 3.232468 2.149060 6.147515 12.239363 3.146814 34 H 3.247626 5.028912 1.901859 8.155845 4.387191 35 H 5.086266 6.135773 3.320991 10.946457 6.145795 36 H 6.888662 8.926013 3.350367 7.715881 8.189377 37 H 6.871815 9.082060 4.071235 5.635802 8.071849 38 H 8.046946 10.276952 5.835123 3.492029 9.078582 39 H 6.579634 8.629294 4.894009 3.494959 7.429641 40 H 5.090550 7.179753 2.528447 5.648039 6.177103 41 H 4.203275 4.556000 4.921697 10.695366 4.598194 42 H 7.142945 6.262352 8.278907 14.909691 7.150896 43 H 6.728588 6.112739 7.448234 14.693132 6.996104 44 H 3.260020 3.959420 4.076400 10.951700 4.118010 45 H 2.518033 4.186798 2.747733 9.194903 3.747957 46 H 5.643497 6.967415 3.000492 9.659417 6.672469 47 H 6.639712 7.926619 3.481701 10.569195 7.747498 48 H 6.091528 6.950804 4.185866 11.343053 6.995281 11 12 13 14 15 11 C 0.000000 12 C 2.524253 0.000000 13 C 3.384650 1.554151 0.000000 14 C 4.795961 2.544030 1.565751 0.000000 15 C 5.893501 3.918476 2.563072 1.534446 0.000000 16 C 5.448713 2.967488 2.521098 1.504417 2.481868 17 C 7.212222 4.789607 4.817405 3.915859 4.671961 18 C 6.658981 4.375859 4.264899 3.671256 4.352526 19 C 10.330074 8.942747 8.916562 8.921356 9.279156 20 C 7.362035 5.348938 5.274334 4.934145 5.488208 21 C 8.348002 6.390330 6.518963 6.145405 6.777697 22 C 9.220170 7.466682 7.584255 7.344154 7.896278 23 C 9.217227 7.655817 7.617937 7.544434 7.948610 24 C 8.333346 6.812655 6.587214 6.601250 6.888736 25 C 7.364095 5.617549 5.333141 5.239371 5.576710 26 C 3.311853 2.517679 1.524824 2.537861 2.998258 27 C 3.732882 3.586118 2.534266 3.623242 3.665458 28 C 4.399423 4.727529 3.809398 4.770971 4.657875 29 C 4.708217 5.087531 4.353880 5.126398 5.096522 30 C 4.375618 4.398427 3.851319 4.424678 4.637059 31 C 3.681118 3.113032 2.564374 3.127653 3.616548 32 H 3.131711 4.459161 5.221511 6.633705 7.639670 33 H 1.081061 2.859618 3.587855 4.871016 5.914464 34 H 4.388344 2.658828 1.922143 2.472483 3.069957 35 H 4.912036 2.737711 2.169216 1.093489 2.154915 36 H 8.133780 5.750018 5.877647 4.952078 5.669774 37 H 8.594838 6.545717 6.811590 6.310255 7.052046 38 H 10.056172 8.327426 8.545708 8.274368 8.874022 39 H 8.579970 7.269030 6.928424 7.078073 7.232814 40 H 6.818887 5.133363 4.618408 4.617528 4.807073 41 H 4.019633 3.826114 2.725444 3.862985 3.818092 42 H 5.541155 6.135648 5.437758 6.177188 6.060356 43 H 5.023618 5.079561 4.700785 5.099848 5.349657 44 H 2.723941 1.091152 2.189546 2.815341 4.226559 45 H 3.301700 1.091279 2.177606 2.730143 4.176422 46 H 6.074283 4.224022 2.785039 2.169666 1.092439 47 H 6.845678 4.711312 3.514542 2.172002 1.093013 48 H 5.877233 4.241396 2.830939 2.174846 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.433239 0.000000 18 C 2.229965 1.371790 0.000000 19 C 7.741096 6.610734 5.699506 0.000000 20 C 3.597602 2.535618 1.469462 4.230125 0.000000 21 C 4.721894 3.028895 2.502517 3.717794 1.403106 22 C 5.978801 4.406372 3.774149 2.452327 2.424784 23 C 6.328223 5.206557 4.270344 1.429169 2.800957 24 C 5.546601 4.943779 3.764663 2.452744 2.425083 25 C 4.163214 3.763368 2.487012 3.718801 1.402493 26 C 3.864328 6.247679 5.752367 10.281010 6.756572 27 C 4.871809 7.236198 6.548211 10.513611 7.361544 28 C 6.127060 8.529946 7.901943 11.848743 8.742227 29 C 6.579040 8.992677 8.551080 12.900081 9.542150 30 C 5.874845 8.224385 7.964506 12.720985 9.091271 31 C 4.533142 6.862387 6.611697 11.480368 7.762544 32 H 6.761204 7.930056 7.030569 8.823380 7.108007 33 H 5.729502 7.629520 7.210479 11.250447 8.062290 34 H 2.423241 4.171875 3.153808 7.092249 3.765269 35 H 2.119753 4.265645 4.332802 9.801483 5.701881 36 H 3.492000 1.080571 2.215613 6.606546 2.940133 37 H 4.826973 2.742225 2.729048 4.583308 2.163122 38 H 6.865758 5.069795 4.648035 2.674807 3.408113 39 H 6.189263 5.882704 4.634225 2.675941 3.408453 40 H 3.786723 4.034358 2.688129 4.592902 2.152543 41 H 4.887678 7.130508 6.267485 9.748521 6.894423 42 H 7.643404 10.059553 9.627784 13.917748 10.612764 43 H 6.521117 8.787360 8.668141 13.616111 9.869505 44 H 3.384111 5.147383 5.003524 9.859522 6.116589 45 H 2.551336 3.924532 3.525185 8.104315 4.463498 46 H 2.767362 4.795602 4.194846 8.594064 5.096751 47 H 2.691833 4.481480 4.403866 9.457737 5.596191 48 H 3.436730 5.706349 5.408115 10.256648 6.534917 21 22 23 24 25 21 C 0.000000 22 C 1.385196 0.000000 23 C 2.411749 1.402773 0.000000 24 C 2.790285 2.428059 1.401800 0.000000 25 C 2.415614 2.790189 2.411714 1.386212 0.000000 26 C 8.028284 9.068112 9.022185 7.914595 6.705723 27 C 8.692894 9.599306 9.353375 8.131911 7.048776 28 C 10.076617 10.983098 10.712840 9.469706 8.411196 29 C 10.839821 11.845742 11.701939 10.513795 9.374224 30 C 10.323180 11.428938 11.448191 10.354934 9.126555 31 C 8.968830 10.098512 10.179222 9.138297 7.878125 32 H 7.877571 8.315104 8.037795 7.277368 6.782283 33 H 9.076021 10.033212 10.087505 9.186165 8.136552 34 H 5.096682 5.991534 5.838380 4.721279 3.527061 35 H 6.801174 8.071231 8.401736 7.546434 6.171972 36 H 2.933096 4.252941 5.274656 5.286884 4.289976 37 H 1.085077 2.133176 3.389889 3.875119 3.404014 38 H 2.147277 1.084656 2.159318 3.410449 3.874815 39 H 3.875056 3.410744 2.158553 1.084779 2.148364 40 H 3.397658 3.874384 3.395017 2.142831 1.084219 41 H 8.243881 9.035901 8.658558 7.384685 6.402472 42 H 11.917318 12.912182 12.739505 11.530842 10.413217 43 H 11.054841 12.212628 12.314905 11.267660 10.006811 44 H 7.078693 8.232995 8.543974 7.768868 6.536842 45 H 5.402595 6.500488 6.798084 6.080460 4.893065 46 H 6.452703 7.443336 7.326105 6.170595 4.937873 47 H 6.792526 7.952540 8.111841 7.148439 5.833807 48 H 7.839367 8.944937 8.948468 7.837288 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.395883 0.000000 28 C 2.410168 1.386704 0.000000 29 C 2.829161 2.430517 1.386411 0.000000 30 C 2.445875 2.787447 2.383089 1.391425 0.000000 31 C 1.396780 2.381108 2.724310 2.396717 1.385637 32 H 5.640574 5.631749 6.457706 7.222134 7.229904 33 H 3.153132 3.668578 4.081021 4.081228 3.613156 34 H 3.195999 3.613221 4.998425 5.880255 5.635852 35 H 2.766128 4.044273 5.002566 5.059854 4.106578 36 H 7.302732 8.312849 9.601524 10.034112 9.221594 37 H 8.332078 9.138054 10.508704 11.158101 10.516898 38 H 10.045843 10.622814 12.008663 12.841625 12.378519 39 H 8.137200 8.169408 9.452867 10.589473 10.572650 40 H 5.888425 6.114329 7.454230 8.466684 8.311387 41 H 2.147456 1.082776 2.148482 3.406014 3.870136 42 H 3.913129 3.407063 2.148933 1.084163 2.164710 43 H 3.413175 3.871366 3.380944 2.164632 1.084448 44 H 2.741209 3.990675 4.929934 4.987068 4.052707 45 H 3.462400 4.491160 5.716799 6.140174 5.434839 46 H 3.322239 3.652426 4.732777 5.437907 5.220958 47 H 4.008339 4.727822 5.640198 5.961238 5.406836 48 H 2.667244 3.193946 3.929791 4.236381 3.846998 31 32 33 34 35 31 C 0.000000 32 H 6.488708 0.000000 33 H 3.112102 4.162783 0.000000 34 H 4.434442 5.019638 4.963750 0.000000 35 H 2.834877 7.124015 4.783538 3.475790 0.000000 36 H 7.861642 8.735066 8.556553 5.214605 5.209431 37 H 9.139190 8.341211 9.257524 5.625670 6.812968 38 H 11.032125 9.068880 10.872878 7.015391 8.938734 39 H 9.433438 7.325663 9.457471 5.010516 8.085514 40 H 7.122476 6.424729 7.551887 2.742648 5.633284 41 H 3.369653 5.290423 4.225149 3.174503 4.524003 42 H 3.390661 8.005709 4.848633 6.934534 6.066844 43 H 2.136504 8.019390 4.121655 6.556739 4.578799 44 H 2.807647 5.155152 2.684765 3.640656 2.562484 45 H 4.106444 4.597111 3.790457 2.554051 3.019545 46 H 4.246553 7.417006 6.248713 2.649506 3.062973 47 H 4.429009 8.595701 6.835239 3.877759 2.514375 48 H 3.064770 7.890863 5.737575 3.746006 2.475800 36 37 38 39 40 36 H 0.000000 37 H 2.315564 0.000000 38 H 4.713485 2.457265 0.000000 39 H 6.300468 4.959857 4.306149 0.000000 40 H 4.761753 4.300988 4.959021 2.472544 0.000000 41 H 8.207584 8.800055 10.081463 7.320244 5.422406 42 H 11.097082 12.241392 13.913305 11.565060 9.485443 43 H 9.735763 11.165310 13.130801 11.537580 9.233466 44 H 6.041406 7.092723 9.039762 8.282787 6.097718 45 H 4.832662 5.507222 7.318981 6.651857 4.584811 46 H 5.804924 6.884832 8.467739 6.399611 4.060888 47 H 5.369591 6.974005 8.880635 7.569511 5.178642 48 H 6.701371 8.115905 9.933283 8.104917 5.717634 41 42 43 44 45 41 H 0.000000 42 H 4.291516 0.000000 43 H 4.954133 2.522653 0.000000 44 H 4.476126 5.987087 4.531893 0.000000 45 H 4.567437 7.199343 6.085777 1.772061 0.000000 46 H 3.492850 6.392681 6.055886 4.766656 4.407046 47 H 4.896458 6.875022 5.986399 4.911004 4.822104 48 H 3.558344 5.132953 4.542972 4.415910 4.736970 46 47 48 46 H 0.000000 47 H 1.775527 0.000000 48 H 1.774792 1.771027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294730 0.0725685 0.0656228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7890098822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000668 0.000099 -0.000103 Rot= 1.000000 -0.000003 -0.000004 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1282 220. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20795304 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031302 -0.000015750 -0.000001153 2 9 -0.000035893 0.000068901 -0.000040325 3 9 0.000050177 -0.000020175 -0.000028805 4 8 0.000033904 0.000028308 0.000060772 5 7 -0.000000187 0.000036404 0.000015046 6 7 0.000018597 0.000030983 0.000008890 7 7 0.000058323 0.000047681 0.000034980 8 7 -0.000204086 -0.000179155 0.000102046 9 7 0.000031414 0.000013119 0.000009917 10 6 0.000017999 -0.000009886 -0.000024556 11 6 -0.000028073 0.000005017 -0.000030110 12 6 -0.000027016 0.000019525 0.000032449 13 6 0.000007264 0.000029759 -0.000082793 14 6 -0.000038870 -0.000056887 0.000101377 15 6 -0.000034183 -0.000009155 -0.000002349 16 6 0.000016039 -0.000045232 0.000014608 17 6 -0.000026539 0.000020063 0.000022938 18 6 -0.000010552 -0.000001736 -0.000040130 19 6 -0.000043106 -0.000046362 -0.000008402 20 6 -0.000007527 -0.000000483 0.000000056 21 6 -0.000001735 -0.000005636 -0.000000813 22 6 0.000009740 -0.000005193 0.000012487 23 6 0.000011883 0.000021089 -0.000005271 24 6 0.000008977 -0.000004595 0.000005956 25 6 -0.000002045 -0.000007959 -0.000011479 26 6 -0.000020279 0.000048834 -0.000034120 27 6 -0.000002744 -0.000003157 0.000005442 28 6 -0.000046117 0.000018184 0.000027960 29 6 -0.000002142 0.000003033 -0.000003640 30 6 -0.000001133 0.000008023 0.000009500 31 6 0.000039243 -0.000103398 -0.000014820 32 1 0.000000850 -0.000000293 -0.000001581 33 1 0.000011734 0.000030546 0.000015977 34 1 0.000250029 0.000074584 -0.000117275 35 1 0.000004048 -0.000047527 0.000010609 36 1 -0.000002477 0.000010961 0.000001168 37 1 0.000003416 -0.000009727 0.000005016 38 1 -0.000000634 -0.000001116 -0.000002127 39 1 -0.000003229 -0.000000067 -0.000001831 40 1 -0.000009452 -0.000002495 0.000015857 41 1 -0.000001016 0.000004118 -0.000014427 42 1 0.000001481 0.000001894 -0.000001181 43 1 0.000001183 0.000001025 0.000005453 44 1 0.000021882 0.000035412 -0.000015474 45 1 0.000015223 0.000041720 -0.000032667 46 1 -0.000024826 -0.000019300 -0.000022337 47 1 -0.000007253 0.000005563 0.000007996 48 1 -0.000000990 -0.000009459 0.000011163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250029 RMS 0.000043059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647348 RMS 0.000098571 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= -6.61D-07 DEPred=-7.45D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 3.82D-03 DXMaxT set to 7.24D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00444 0.00686 0.00837 Eigenvalues --- 0.00876 0.01165 0.01263 0.01526 0.01577 Eigenvalues --- 0.01791 0.01803 0.02025 0.02060 0.02067 Eigenvalues --- 0.02128 0.02137 0.02141 0.02168 0.02173 Eigenvalues --- 0.02174 0.02200 0.02204 0.02209 0.02213 Eigenvalues --- 0.02228 0.02236 0.02244 0.02254 0.02260 Eigenvalues --- 0.02265 0.02350 0.02471 0.02493 0.02947 Eigenvalues --- 0.03029 0.04136 0.04499 0.04993 0.05349 Eigenvalues --- 0.05545 0.05601 0.05706 0.05877 0.06054 Eigenvalues --- 0.06919 0.07556 0.08483 0.09602 0.12718 Eigenvalues --- 0.15124 0.15710 0.15868 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16011 0.16043 0.16278 0.17344 Eigenvalues --- 0.18709 0.19366 0.20681 0.21873 0.22032 Eigenvalues --- 0.22354 0.22862 0.23175 0.23337 0.23595 Eigenvalues --- 0.23913 0.23989 0.24593 0.24958 0.24986 Eigenvalues --- 0.25004 0.25010 0.25126 0.25435 0.25825 Eigenvalues --- 0.26971 0.27466 0.28978 0.29276 0.30125 Eigenvalues --- 0.30323 0.31861 0.33276 0.34377 0.34441 Eigenvalues --- 0.34519 0.34585 0.34607 0.34776 0.35323 Eigenvalues --- 0.35413 0.35427 0.35450 0.35481 0.35491 Eigenvalues --- 0.35652 0.35768 0.35837 0.35894 0.35996 Eigenvalues --- 0.38348 0.38763 0.40897 0.41615 0.42335 Eigenvalues --- 0.42851 0.43071 0.45371 0.45668 0.46133 Eigenvalues --- 0.46623 0.46759 0.46882 0.47334 0.47614 Eigenvalues --- 0.47653 0.47991 0.48767 0.50458 0.52076 Eigenvalues --- 0.52905 0.53831 0.54195 0.56415 0.59193 Eigenvalues --- 0.63081 0.63478 1.25793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.91773856D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01541 0.72432 0.15148 -0.80354 -0.71175 RFO-DIIS coefs: -0.31491 0.16472 0.02990 -0.10867 -0.14696 Iteration 1 RMS(Cart)= 0.02054187 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00010281 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00006 -0.00101 0.00060 -0.00041 3.28283 R2 3.24072 -0.00004 0.00019 -0.00029 -0.00011 3.24062 R3 2.56002 0.00003 0.00033 -0.00021 0.00012 2.56013 R4 2.54028 0.00006 -0.00061 0.00077 0.00016 2.54044 R5 2.65220 0.00016 -0.00095 0.00142 0.00047 2.65266 R6 1.84842 -0.00018 0.00076 -0.00086 -0.00010 1.84832 R7 2.55188 0.00003 -0.00027 0.00032 0.00005 2.55193 R8 2.54333 0.00007 0.00028 -0.00029 -0.00000 2.54332 R9 2.73203 0.00014 -0.00071 0.00082 0.00011 2.73214 R10 2.49776 0.00001 0.00014 -0.00003 0.00011 2.49787 R11 2.56660 -0.00002 -0.00011 -0.00006 -0.00017 2.56642 R12 2.49815 0.00007 -0.00036 0.00061 0.00025 2.49840 R13 2.46603 -0.00000 0.00054 -0.00047 0.00006 2.46609 R14 2.60524 0.00002 -0.00010 -0.00014 -0.00024 2.60500 R15 2.19793 0.00002 -0.00010 0.00004 -0.00006 2.19787 R16 2.04446 -0.00000 0.00001 0.00004 0.00005 2.04451 R17 2.04291 -0.00001 0.00004 0.00003 0.00007 2.04298 R18 2.93692 0.00018 0.00011 0.00007 0.00018 2.93710 R19 2.06198 0.00001 0.00003 0.00009 0.00012 2.06209 R20 2.06222 -0.00005 0.00005 0.00015 0.00020 2.06242 R21 2.95884 0.00054 0.00030 0.00049 0.00078 2.95962 R22 2.88150 0.00009 0.00018 0.00046 0.00064 2.88215 R23 2.89968 0.00003 -0.00003 0.00022 0.00019 2.89988 R24 2.84294 0.00022 0.00051 -0.00069 -0.00018 2.84276 R25 2.06639 -0.00003 0.00001 0.00007 0.00008 2.06648 R26 2.06441 -0.00001 0.00002 -0.00001 0.00001 2.06442 R27 2.06550 0.00000 -0.00008 0.00018 0.00010 2.06559 R28 2.06497 -0.00001 0.00012 -0.00027 -0.00015 2.06481 R29 2.59231 -0.00001 -0.00008 0.00024 0.00016 2.59247 R30 2.04198 0.00000 0.00000 -0.00003 -0.00002 2.04196 R31 2.77688 0.00003 -0.00006 0.00004 -0.00002 2.77686 R32 2.70074 0.00001 0.00001 0.00022 0.00023 2.70097 R33 2.65149 0.00002 0.00005 -0.00021 -0.00015 2.65133 R34 2.65033 0.00000 0.00004 -0.00039 -0.00035 2.64998 R35 2.61764 0.00002 -0.00025 0.00038 0.00013 2.61777 R36 2.05050 -0.00000 0.00003 -0.00001 0.00002 2.05052 R37 2.65086 0.00000 0.00017 -0.00040 -0.00023 2.65063 R38 2.04970 -0.00000 0.00007 -0.00009 -0.00002 2.04968 R39 2.64902 -0.00001 -0.00004 -0.00013 -0.00017 2.64885 R40 2.61956 0.00001 -0.00013 0.00027 0.00014 2.61970 R41 2.04993 -0.00000 0.00010 -0.00015 -0.00005 2.04988 R42 2.04888 -0.00002 0.00002 -0.00004 -0.00002 2.04885 R43 2.63784 0.00002 -0.00019 0.00018 -0.00000 2.63783 R44 2.63953 0.00002 0.00013 0.00001 0.00014 2.63967 R45 2.62049 -0.00001 0.00024 -0.00027 -0.00003 2.62046 R46 2.04615 -0.00001 0.00003 -0.00012 -0.00009 2.04606 R47 2.61994 -0.00002 0.00003 -0.00024 -0.00021 2.61973 R48 2.62941 -0.00001 0.00007 0.00001 0.00008 2.62949 R49 2.04877 0.00000 0.00000 -0.00004 -0.00003 2.04874 R50 2.61848 0.00000 -0.00020 0.00013 -0.00007 2.61841 R51 2.04931 -0.00000 0.00003 -0.00002 0.00001 2.04932 A1 1.56427 0.00007 0.00051 -0.00056 -0.00005 1.56422 A2 1.85434 0.00036 -0.00173 0.00517 0.00344 1.85779 A3 1.91346 -0.00005 -0.00022 -0.00014 -0.00035 1.91311 A4 2.11071 0.00001 0.00124 -0.00012 0.00111 2.11183 A5 2.25855 0.00004 -0.00089 0.00021 -0.00068 2.25787 A6 1.78744 0.00004 0.00041 0.00015 0.00056 1.78800 A7 1.78483 -0.00001 0.00043 -0.00010 0.00033 1.78516 A8 1.96115 0.00006 0.00033 -0.00047 -0.00014 1.96102 A9 2.01050 0.00001 -0.00052 -0.00000 -0.00053 2.00997 A10 2.12139 -0.00000 0.00016 0.00012 0.00028 2.12167 A11 2.15127 -0.00001 0.00037 -0.00012 0.00025 2.15151 A12 1.92853 0.00001 -0.00010 0.00009 -0.00001 1.92853 A13 2.14588 0.00002 -0.00017 0.00036 0.00019 2.14607 A14 2.20872 -0.00003 0.00029 -0.00047 -0.00018 2.20854 A15 1.96846 0.00015 -0.00016 0.00094 0.00078 1.96924 A16 1.89917 -0.00009 -0.00008 -0.00136 -0.00144 1.89773 A17 1.85775 -0.00005 0.00095 -0.00037 0.00058 1.85833 A18 1.92869 -0.00001 -0.00084 0.00053 -0.00030 1.92839 A19 1.91220 -0.00003 0.00034 -0.00014 0.00020 1.91241 A20 1.89503 0.00002 -0.00015 0.00035 0.00020 1.89523 A21 1.91778 -0.00009 0.00069 -0.00093 -0.00024 1.91754 A22 1.92501 0.00027 0.00034 0.00149 0.00183 1.92684 A23 1.87247 -0.00012 0.00002 -0.00028 -0.00026 1.87221 A24 1.90690 0.00003 0.00048 -0.00081 -0.00033 1.90657 A25 1.91475 0.00007 -0.00085 0.00050 -0.00035 1.91440 A26 1.92676 -0.00017 -0.00069 0.00003 -0.00066 1.92610 A27 1.94652 -0.00008 -0.00086 0.00222 0.00136 1.94788 A28 1.92660 0.00065 0.00033 0.00255 0.00288 1.92948 A29 1.88497 -0.00022 -0.00012 -0.00175 -0.00186 1.88311 A30 1.91130 -0.00035 0.00034 -0.00163 -0.00130 1.91001 A31 1.90268 0.00012 0.00003 -0.00041 -0.00038 1.90231 A32 1.89060 -0.00012 0.00029 -0.00109 -0.00080 1.88981 A33 1.92394 0.00006 -0.00081 0.00115 0.00034 1.92428 A34 1.92658 -0.00003 0.00054 -0.00068 -0.00014 1.92643 A35 1.93080 0.00000 0.00001 0.00015 0.00017 1.93097 A36 1.89662 -0.00001 0.00023 -0.00050 -0.00026 1.89635 A37 1.89582 -0.00002 -0.00022 0.00010 -0.00012 1.89570 A38 1.88920 0.00000 0.00026 -0.00025 0.00001 1.88921 A39 1.98164 -0.00010 -0.00043 0.00064 0.00021 1.98185 A40 2.14360 -0.00031 0.00195 -0.00201 -0.00006 2.14354 A41 2.15766 0.00041 -0.00151 0.00127 -0.00024 2.15742 A42 1.92828 -0.00004 -0.00030 0.00030 0.00000 1.92828 A43 2.10585 0.00001 -0.00008 -0.00026 -0.00033 2.10552 A44 2.24879 0.00002 0.00037 -0.00009 0.00028 2.24906 A45 1.98933 0.00001 -0.00011 0.00011 0.00000 1.98934 A46 2.08896 -0.00000 0.00006 -0.00022 -0.00016 2.08881 A47 2.20481 -0.00001 0.00006 0.00009 0.00015 2.20496 A48 2.11489 0.00005 -0.00032 0.00056 0.00025 2.11514 A49 2.09384 -0.00003 0.00024 -0.00029 -0.00005 2.09379 A50 2.07446 -0.00002 0.00007 -0.00027 -0.00020 2.07426 A51 2.10887 0.00000 -0.00003 0.00014 0.00012 2.10899 A52 2.09839 0.00001 -0.00000 -0.00011 -0.00011 2.09828 A53 2.07576 -0.00001 0.00002 -0.00003 -0.00000 2.07576 A54 2.09050 0.00000 0.00005 0.00009 0.00014 2.09064 A55 2.09943 -0.00000 0.00010 0.00003 0.00012 2.09956 A56 2.09321 -0.00000 -0.00015 -0.00012 -0.00026 2.09295 A57 2.09405 0.00001 0.00004 0.00013 0.00016 2.09422 A58 2.09583 -0.00000 0.00007 0.00011 0.00018 2.09601 A59 2.09329 -0.00000 -0.00011 -0.00023 -0.00034 2.09295 A60 2.09040 0.00000 0.00014 0.00010 0.00024 2.09064 A61 2.09323 0.00000 -0.00014 -0.00011 -0.00025 2.09298 A62 2.09955 -0.00000 -0.00000 0.00001 0.00001 2.09956 A63 2.10880 0.00002 -0.00013 0.00017 0.00004 2.10884 A64 2.08316 -0.00001 0.00031 -0.00047 -0.00016 2.08300 A65 2.09119 -0.00000 -0.00019 0.00030 0.00011 2.09131 A66 2.09995 -0.00010 -0.00009 -0.00022 -0.00031 2.09964 A67 2.14115 0.00015 -0.00008 0.00057 0.00048 2.14163 A68 2.04200 -0.00004 0.00017 -0.00035 -0.00018 2.04182 A69 2.09493 0.00003 -0.00006 0.00017 0.00012 2.09505 A70 2.08649 -0.00000 -0.00058 0.00056 -0.00002 2.08647 A71 2.10177 -0.00003 0.00064 -0.00074 -0.00010 2.10167 A72 2.07005 -0.00001 0.00029 -0.00033 -0.00004 2.07002 A73 2.07622 0.00001 -0.00005 -0.00001 -0.00007 2.07616 A74 2.13691 -0.00000 -0.00024 0.00034 0.00010 2.13701 A75 2.06231 -0.00001 0.00030 -0.00048 -0.00018 2.06213 A76 2.10104 0.00001 -0.00035 0.00047 0.00012 2.10117 A77 2.11983 0.00001 0.00005 0.00000 0.00006 2.11989 A78 2.08251 0.00002 -0.00018 0.00034 0.00016 2.08267 A79 2.11930 -0.00001 0.00012 -0.00018 -0.00006 2.11923 A80 2.08137 -0.00002 0.00006 -0.00016 -0.00010 2.08128 A81 2.08293 0.00010 -0.00021 0.00056 0.00036 2.08329 A82 2.05254 -0.00010 0.00020 -0.00053 -0.00033 2.05221 A83 2.14771 0.00000 0.00001 -0.00003 -0.00002 2.14769 A84 3.14092 0.00002 -0.00546 0.00664 0.00117 3.14209 A85 3.14305 -0.00005 -0.00073 -0.00210 -0.00283 3.14023 D1 0.00084 0.00003 0.00047 0.00108 0.00156 0.00239 D2 3.11779 -0.00006 0.00058 -0.00297 -0.00239 3.11540 D3 0.00716 -0.00004 -0.00001 -0.00225 -0.00226 0.00490 D4 -3.11174 -0.00000 0.00031 -0.00046 -0.00015 -3.11189 D5 1.26995 0.00001 0.00054 0.00192 0.00246 1.27241 D6 -0.83331 -0.00015 -0.00072 0.00257 0.00185 -0.83146 D7 -2.93257 -0.00003 -0.00009 0.00184 0.00175 -2.93082 D8 0.00215 -0.00001 -0.00065 -0.00010 -0.00076 0.00139 D9 3.11416 0.00000 0.00330 -0.00157 0.00174 3.11590 D10 -0.00297 0.00000 0.00093 -0.00032 0.00060 -0.00237 D11 -3.13432 0.00002 -0.00170 0.00199 0.00029 -3.13403 D12 -3.11172 -0.00001 -0.00352 0.00131 -0.00221 -3.11393 D13 0.04011 0.00001 -0.00615 0.00362 -0.00252 0.03759 D14 -1.56833 0.00002 0.00304 0.00077 0.00380 -1.56453 D15 2.56824 -0.00001 0.00428 0.00043 0.00471 2.57295 D16 0.52905 0.00004 0.00399 0.00090 0.00489 0.53394 D17 1.53720 0.00003 0.00789 -0.00103 0.00687 1.54406 D18 -0.60942 0.00000 0.00913 -0.00137 0.00777 -0.60165 D19 -2.64861 0.00005 0.00884 -0.00089 0.00795 -2.64065 D20 -0.00072 0.00002 0.00019 0.00051 0.00070 -0.00001 D21 3.13351 0.00000 0.00026 0.00004 0.00031 3.13381 D22 -0.00099 -0.00002 0.00034 -0.00069 -0.00036 -0.00134 D23 -3.13507 -0.00000 0.00027 -0.00022 0.00004 -3.13502 D24 0.00233 0.00001 -0.00074 0.00058 -0.00016 0.00217 D25 3.13322 -0.00001 0.00200 -0.00183 0.00017 3.13339 D26 -0.00865 -0.00002 -0.00080 0.00041 -0.00039 -0.00904 D27 -3.12537 0.00009 -0.00096 0.00455 0.00358 -3.12179 D28 0.01450 -0.00001 0.00080 -0.00222 -0.00142 0.01309 D29 -3.14003 -0.00003 0.00127 -0.00301 -0.00174 3.14142 D30 0.92008 -0.00014 0.00209 0.00358 0.00567 0.92576 D31 3.03425 0.00017 0.00325 0.00433 0.00758 3.04183 D32 -1.13450 0.00002 0.00217 0.00417 0.00634 -1.12815 D33 3.05015 -0.00015 0.00126 0.00288 0.00414 3.05429 D34 -1.11886 0.00015 0.00241 0.00362 0.00604 -1.11283 D35 0.99557 0.00000 0.00133 0.00347 0.00480 1.00037 D36 -1.14572 -0.00015 0.00077 0.00355 0.00432 -1.14140 D37 0.96845 0.00015 0.00193 0.00430 0.00622 0.97468 D38 3.08289 0.00001 0.00085 0.00414 0.00499 3.08788 D39 -1.05551 0.00004 -0.00190 0.00125 -0.00065 -1.05615 D40 1.07340 -0.00001 -0.00182 0.00246 0.00064 1.07405 D41 3.13736 0.00008 -0.00135 0.00155 0.00020 3.13756 D42 3.11790 -0.00005 -0.00326 0.00198 -0.00129 3.11662 D43 -1.03637 -0.00010 -0.00319 0.00319 0.00000 -1.03637 D44 1.02758 -0.00000 -0.00272 0.00228 -0.00044 1.02714 D45 1.01079 -0.00004 -0.00209 0.00185 -0.00024 1.01055 D46 3.13970 -0.00009 -0.00201 0.00307 0.00105 3.14075 D47 -1.07953 0.00000 -0.00154 0.00215 0.00061 -1.07892 D48 -0.01341 0.00011 -0.00122 0.00481 0.00360 -0.00982 D49 -3.14020 0.00009 -0.00135 0.00534 0.00399 -3.13621 D50 2.06920 -0.00003 -0.00086 0.00382 0.00296 2.07216 D51 -1.05758 -0.00004 -0.00099 0.00435 0.00336 -1.05423 D52 -2.11156 -0.00005 -0.00124 0.00316 0.00191 -2.10965 D53 1.04484 -0.00007 -0.00138 0.00369 0.00231 1.04715 D54 1.00530 0.00026 -0.00089 0.00168 0.00079 1.00609 D55 3.10073 0.00026 -0.00077 0.00136 0.00059 3.10132 D56 -1.09186 0.00025 -0.00009 0.00071 0.00061 -1.09124 D57 -1.13242 -0.00026 -0.00096 -0.00190 -0.00287 -1.13529 D58 0.96301 -0.00026 -0.00085 -0.00222 -0.00307 0.95994 D59 3.05361 -0.00027 -0.00017 -0.00288 -0.00304 3.05057 D60 3.08512 0.00002 -0.00154 0.00061 -0.00092 3.08420 D61 -1.10263 0.00002 -0.00142 0.00029 -0.00113 -1.10376 D62 0.98797 0.00000 -0.00074 -0.00036 -0.00110 0.98687 D63 2.37789 -0.00006 -0.00238 -0.00693 -0.00931 2.36858 D64 -0.79084 -0.00017 -0.00224 -0.01140 -0.01364 -0.80448 D65 -1.75575 0.00004 -0.00301 -0.00355 -0.00656 -1.76231 D66 1.35871 -0.00007 -0.00287 -0.00802 -0.01089 1.34782 D67 0.31739 -0.00009 -0.00260 -0.00562 -0.00822 0.30917 D68 -2.85134 -0.00020 -0.00246 -0.01009 -0.01256 -2.86389 D69 -0.01359 0.00004 -0.00043 0.00298 0.00256 -0.01103 D70 -3.14123 0.00006 -0.00092 0.00383 0.00291 -3.13832 D71 3.10294 -0.00000 -0.00079 0.00101 0.00022 3.10315 D72 -0.02470 0.00002 -0.00129 0.00186 0.00057 -0.02414 D73 2.86118 0.00002 0.00103 0.00077 0.00180 2.86298 D74 -0.28097 0.00000 0.00136 -0.00031 0.00105 -0.27992 D75 -0.29508 -0.00000 0.00155 -0.00012 0.00143 -0.29365 D76 2.84595 -0.00002 0.00188 -0.00120 0.00068 2.84663 D77 3.13062 -0.00001 0.00046 -0.00107 -0.00061 3.13002 D78 -0.03043 -0.00001 0.00023 -0.00064 -0.00041 -0.03084 D79 -0.01042 0.00000 0.00013 0.00001 0.00014 -0.01028 D80 3.11172 0.00001 -0.00009 0.00043 0.00033 3.11205 D81 -3.13381 0.00001 -0.00049 0.00112 0.00063 -3.13319 D82 -0.00078 0.00001 -0.00057 0.00110 0.00054 -0.00025 D83 0.00723 -0.00000 -0.00017 0.00006 -0.00011 0.00712 D84 3.14026 -0.00001 -0.00024 0.00004 -0.00020 3.14006 D85 0.00645 -0.00000 -0.00004 -0.00009 -0.00013 0.00632 D86 3.13823 0.00000 -0.00001 0.00009 0.00007 3.13830 D87 -3.11593 -0.00001 0.00018 -0.00050 -0.00032 -3.11625 D88 0.01585 -0.00000 0.00021 -0.00033 -0.00012 0.01573 D89 3.13874 0.00001 0.00012 0.00014 0.00026 3.13901 D90 0.00081 0.00000 -0.00001 0.00010 0.00009 0.00090 D91 0.00693 0.00000 0.00009 -0.00003 0.00006 0.00699 D92 -3.13100 -0.00000 -0.00004 -0.00007 -0.00011 -3.13112 D93 3.14131 -0.00001 -0.00016 -0.00008 -0.00024 3.14108 D94 0.00326 -0.00000 -0.00018 0.00004 -0.00014 0.00312 D95 -0.00394 -0.00000 -0.00003 -0.00003 -0.00006 -0.00400 D96 3.14119 0.00000 -0.00005 0.00008 0.00003 3.14122 D97 -0.00014 0.00000 0.00012 -0.00005 0.00007 -0.00007 D98 -3.13314 0.00001 0.00019 -0.00003 0.00016 -3.13297 D99 3.13790 -0.00000 0.00014 -0.00016 -0.00002 3.13787 D100 0.00491 0.00000 0.00021 -0.00014 0.00007 0.00498 D101 -3.12753 -0.00001 -0.00004 -0.00020 -0.00023 -3.12776 D102 0.01372 -0.00001 -0.00039 0.00029 -0.00010 0.01362 D103 0.00008 0.00000 0.00009 -0.00069 -0.00060 -0.00053 D104 3.14132 0.00001 -0.00026 -0.00021 -0.00047 3.14085 D105 -0.01225 0.00002 -0.00023 0.00078 0.00055 -0.01170 D106 3.12790 0.00000 0.00000 0.00023 0.00023 3.12813 D107 -3.13950 0.00001 -0.00035 0.00129 0.00094 -3.13856 D108 0.00066 -0.00001 -0.00012 0.00074 0.00061 0.00127 D109 3.14095 0.00000 -0.00002 0.00029 0.00027 3.14122 D110 -0.00063 0.00000 0.00017 -0.00002 0.00015 -0.00048 D111 -0.00029 -0.00000 0.00033 -0.00020 0.00013 -0.00015 D112 3.14131 -0.00000 0.00052 -0.00051 0.00001 3.14132 D113 -3.14114 -0.00000 -0.00019 0.00040 0.00021 -3.14092 D114 0.00041 -0.00000 0.00016 -0.00030 -0.00014 0.00027 D115 0.00045 -0.00000 -0.00038 0.00072 0.00034 0.00078 D116 -3.14119 -0.00000 -0.00003 0.00001 -0.00001 -3.14121 D117 0.00027 -0.00000 0.00033 -0.00067 -0.00034 -0.00006 D118 -3.14054 -0.00000 0.00042 -0.00081 -0.00040 -3.14094 D119 -3.14127 -0.00000 -0.00002 0.00004 0.00002 -3.14125 D120 0.00110 -0.00000 0.00006 -0.00010 -0.00004 0.00106 D121 3.13933 -0.00001 0.00013 -0.00059 -0.00046 3.13887 D122 -0.00084 0.00001 -0.00009 -0.00005 -0.00014 -0.00099 D123 -0.00302 -0.00001 0.00005 -0.00045 -0.00040 -0.00342 D124 3.13999 0.00001 -0.00017 0.00009 -0.00009 3.13991 Item Value Threshold Converged? Maximum Force 0.000647 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.102181 0.000006 NO RMS Displacement 0.020566 0.000004 NO Predicted change in Energy=-9.552959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967427 7.968799 6.693927 2 9 0 -1.994747 10.820550 2.795220 3 9 0 2.383713 9.352205 -0.047803 4 8 0 1.086395 8.428466 4.475050 5 7 0 1.113498 11.211221 5.090162 6 7 0 2.122843 10.943125 5.946314 7 7 0 2.689224 12.640940 4.562540 8 7 0 -0.488198 7.380814 6.493151 9 7 0 3.765362 4.206569 11.979299 10 6 0 3.040713 11.824878 5.589631 11 6 0 1.468919 12.221352 4.274888 12 6 0 -0.107633 10.437519 5.113029 13 6 0 -0.051954 9.195242 4.180650 14 6 0 -1.350681 8.342651 4.378818 15 6 0 -1.368493 7.117197 3.455354 16 6 0 -1.474323 7.893394 5.809157 17 6 0 -2.185618 7.269739 8.050701 18 6 0 -0.864518 7.027459 7.771355 19 6 0 2.979750 4.686046 11.268224 20 6 0 0.123281 6.433138 8.682577 21 6 0 -0.110905 6.365945 10.064286 22 6 0 0.819406 5.791790 10.915061 23 6 0 2.015423 5.276544 10.394008 24 6 0 2.264836 5.345474 9.016390 25 6 0 1.324824 5.919000 8.174226 26 6 0 0.069618 9.647309 2.729104 27 6 0 1.184729 9.287507 1.970451 28 6 0 1.297522 9.715261 0.656216 29 6 0 0.333152 10.501223 0.044591 30 6 0 -0.783821 10.867915 0.788962 31 6 0 -0.894467 10.440291 2.102273 32 1 0 3.995556 11.884240 6.094880 33 1 0 0.816584 12.615905 3.508360 34 1 0 0.909003 7.986213 5.329216 35 1 0 -2.208949 8.978123 4.143523 36 1 0 -2.737215 7.057919 8.955401 37 1 0 -1.020716 6.781559 10.484909 38 1 0 0.630712 5.747234 11.982238 39 1 0 3.189929 4.947323 8.613444 40 1 0 1.513563 5.965410 7.107582 41 1 0 1.957935 8.674029 2.415531 42 1 0 0.455146 10.816656 -0.985452 43 1 0 -1.570580 11.480966 0.363267 44 1 0 -0.939230 11.086954 4.834775 45 1 0 -0.249533 10.113648 6.145546 46 1 0 -0.487047 6.496821 3.633178 47 1 0 -2.262347 6.515387 3.638769 48 1 0 -1.372596 7.425062 2.406978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927323 0.000000 3 F 8.717766 5.423074 0.000000 4 O 4.644156 4.247038 4.795053 0.000000 5 N 5.453377 3.883371 5.609641 2.850056 0.000000 6 N 5.942760 5.186420 6.207134 3.092304 1.350425 7 N 7.639988 5.326990 5.671365 4.507954 2.192121 8 N 2.555898 5.270310 7.410691 2.765800 4.382445 9 N 9.349866 12.699249 13.154381 9.017485 10.176333 10 C 7.224027 5.845790 6.190834 4.073974 2.083315 11 C 6.604327 4.018538 5.268255 3.817378 1.345868 12 C 4.095393 3.013329 5.832573 2.422605 1.445787 13 C 4.039890 2.887124 4.882307 1.403729 2.499933 14 C 2.848397 3.010413 5.878765 2.440485 3.847971 15 C 3.710818 3.813501 5.598788 2.964066 5.059042 16 C 1.737200 4.233545 7.163558 2.936566 4.268694 17 C 1.714860 6.345453 9.528968 4.983373 5.931631 18 C 2.543462 6.358213 8.780358 4.078542 5.348383 19 C 8.189602 11.583158 12.254827 7.983590 9.177649 20 C 3.983147 7.641754 9.478926 4.755229 6.059377 21 C 4.699806 8.731076 10.834907 6.076766 7.051083 22 C 6.074327 9.956892 11.632197 6.963985 7.961543 23 C 6.765178 10.225412 11.215083 6.769917 8.010284 24 C 6.297003 9.317910 9.910985 5.614030 7.151771 25 C 4.981604 7.998653 8.972731 4.476401 6.128924 26 C 5.268858 2.375387 3.626753 2.359607 3.018295 27 C 6.425778 3.624849 2.348425 2.649649 3.665835 28 C 7.595649 4.078729 1.344345 4.035333 4.683123 29 C 7.843511 3.617601 2.352356 4.949006 5.154689 30 C 6.931206 2.343855 3.609823 4.799569 4.713597 31 C 5.611482 1.354765 4.068565 3.687997 3.681540 32 H 8.010785 6.921193 6.836797 4.798900 3.125487 33 H 6.786912 3.411077 5.074833 4.306034 2.136210 34 H 4.109678 4.783970 5.740474 0.978088 3.240315 35 H 2.845801 2.293107 6.228940 3.357279 4.113576 36 H 2.448870 7.256478 10.608739 6.047474 6.856966 37 H 4.423887 8.740338 11.363820 6.578041 7.299320 38 H 6.771129 10.818173 12.680329 7.984643 8.808459 39 H 7.122282 9.758452 9.750393 5.802544 7.480742 40 H 4.925845 7.380859 7.964112 3.630336 5.634587 41 H 6.562105 4.513913 2.590217 2.249778 3.782072 42 H 8.876776 4.505049 2.596762 5.993247 6.123904 43 H 7.373178 2.555477 4.509661 5.769232 5.442479 44 H 4.158476 2.311898 6.155556 3.361565 2.072284 45 H 3.505431 3.843197 6.772840 2.723068 2.043614 46 H 4.205613 4.655100 5.472121 2.629776 5.187496 47 H 3.455942 4.395180 6.574514 3.946304 5.962695 48 H 4.606199 3.473779 4.883614 3.366063 5.264517 6 7 8 9 10 6 N 0.000000 7 N 2.262343 0.000000 8 N 4.450463 6.441443 0.000000 9 N 9.191081 11.282952 7.633245 0.000000 10 C 1.321816 1.358094 5.746239 9.969534 0.000000 11 C 2.203439 1.322097 5.672901 11.352020 2.087170 12 C 2.434137 3.602848 3.375353 10.048407 3.473327 13 C 3.301879 4.419585 2.971552 10.013875 4.297070 14 C 4.613553 5.901684 2.477784 10.052283 5.733787 15 C 5.747350 6.942814 3.173741 10.367540 6.794005 16 C 4.717973 6.436487 1.305001 8.894809 5.990852 17 C 6.040285 8.048674 2.306412 7.760868 7.356677 18 C 5.252383 7.378126 1.378507 6.862945 6.559418 19 C 8.258817 10.408215 6.487662 1.163062 9.122119 20 C 5.641397 7.880074 2.462840 5.393584 6.866482 21 C 6.549649 8.802585 3.731663 4.832766 7.730148 22 C 7.274864 9.526888 4.877306 3.510582 8.348207 23 C 7.204420 9.417769 5.090457 2.592351 8.186204 24 C 6.385861 8.558079 4.253062 3.511057 7.370708 25 C 5.553580 7.751796 2.872274 4.833967 6.671117 26 C 4.030547 4.380143 4.429019 11.350168 4.663886 27 C 4.407790 4.497549 5.185459 11.517493 4.793892 28 C 5.493081 5.075018 6.535155 12.831530 5.641613 29 C 6.182928 5.526421 7.210790 13.922643 6.311134 30 C 5.920526 5.426375 6.692162 13.794646 6.212026 31 C 4.912601 4.872228 5.367054 12.574933 5.437314 32 H 2.101148 2.151084 6.367378 9.676054 1.081908 33 H 3.232355 2.149116 6.165842 12.295082 3.147087 34 H 3.255387 5.042168 1.916618 8.165054 4.398563 35 H 5.086817 6.130571 3.321616 10.948037 6.144444 36 H 6.911555 8.939440 3.350375 7.717362 8.211989 37 H 6.913714 9.119784 4.071463 5.636517 8.117513 38 H 8.102847 10.335017 5.835291 3.492806 9.143921 39 H 6.648451 8.709321 4.893479 3.494113 7.514418 40 H 5.147563 7.240312 2.527437 5.647810 6.242574 41 H 4.200288 4.569553 4.927774 10.709373 4.601649 42 H 7.130679 6.252946 8.283985 14.924328 7.136764 43 H 6.715732 6.093059 7.453743 14.707867 6.978337 44 H 3.260751 3.956598 4.085231 10.978029 4.117558 45 H 2.521090 4.186814 2.765171 9.222020 3.750076 46 H 5.650817 6.978725 2.993475 9.642924 6.682888 47 H 6.645263 7.930562 3.470457 10.546487 7.753645 48 H 6.092762 6.953432 4.181021 11.330783 6.997497 11 12 13 14 15 11 C 0.000000 12 C 2.523898 0.000000 13 C 3.388109 1.554247 0.000000 14 C 4.796380 2.544151 1.566165 0.000000 15 C 5.897028 3.919463 2.564683 1.534549 0.000000 16 C 5.454161 2.970691 2.523881 1.504324 2.480741 17 C 7.220172 4.794034 4.820517 3.915481 4.669923 18 C 6.681821 4.389541 4.272318 3.670884 4.346253 19 C 10.390871 8.972056 8.930721 8.921172 9.265995 20 C 7.398776 5.369363 5.284626 4.933675 5.478795 21 C 8.384436 6.410356 6.528826 6.145646 6.769335 22 C 9.265691 7.490378 7.595726 7.344294 7.886117 23 C 9.272145 7.683213 7.631256 7.544149 7.936235 24 C 8.390055 6.840596 6.600955 6.600160 6.874969 25 C 7.412506 5.642682 5.345833 5.238085 5.563937 26 C 3.312580 2.517727 1.525165 2.537900 2.999511 27 C 3.741476 3.587273 2.534339 3.622331 3.665259 28 C 4.405072 4.728563 3.809611 4.770199 4.657547 29 C 4.705764 5.087968 4.354408 5.126426 5.097109 30 C 4.365582 4.397730 3.851884 4.425534 4.638897 31 C 3.671243 3.111875 2.565078 3.129038 3.619182 32 H 3.132077 4.460178 5.222770 6.638521 7.646229 33 H 1.081100 2.859109 3.592669 4.869849 5.917192 34 H 4.400172 2.662552 1.924681 2.477192 3.074661 35 H 4.905355 2.735929 2.168213 1.093532 2.154759 36 H 8.140013 5.753279 5.880223 4.951578 5.668107 37 H 8.622877 6.561772 6.819681 6.311120 7.046152 38 H 10.100497 8.350446 8.556844 8.274909 8.864614 39 H 8.642710 7.298566 6.942930 7.076542 7.217580 40 H 6.867529 5.158127 4.631370 4.615336 4.792873 41 H 4.034829 3.827919 2.725245 3.861508 3.817078 42 H 5.538238 6.136118 5.438266 6.177143 6.060727 43 H 5.008743 5.078311 4.701401 5.101178 5.352038 44 H 2.720205 1.091213 2.189455 2.812185 4.224457 45 H 3.300736 1.091384 2.177918 2.733182 4.179465 46 H 6.083407 4.226465 2.787562 2.170007 1.092444 47 H 6.847265 4.711619 3.515835 2.172027 1.093065 48 H 5.879430 4.242375 2.832586 2.174995 1.092652 16 17 18 19 20 16 C 0.000000 17 C 2.432983 0.000000 18 C 2.229781 1.371875 0.000000 19 C 7.741269 6.611275 5.699886 0.000000 20 C 3.597392 2.535781 1.469452 4.230522 0.000000 21 C 4.722089 3.029159 2.502612 3.718020 1.403024 22 C 5.978979 4.406707 3.774304 2.452443 2.424851 23 C 6.328277 5.206982 4.270606 1.429289 2.801233 24 C 5.546128 4.943874 3.764577 2.452897 2.425015 25 C 4.162572 3.763371 2.486806 3.719110 1.402307 26 C 3.866096 6.249666 5.758517 10.295609 6.765916 27 C 4.873374 7.238789 6.554213 10.528254 7.370667 28 C 6.128224 8.531779 7.907205 11.863289 8.750637 29 C 6.580118 8.993580 8.555952 12.914747 9.550296 30 C 5.875962 8.224643 7.969279 12.735576 9.099408 31 C 4.534745 6.863182 6.617160 11.495023 7.771325 32 H 6.777024 7.957749 7.072425 8.922407 7.169742 33 H 5.730971 7.630699 7.227029 11.303868 8.091958 34 H 2.432941 4.182881 3.166800 7.102880 3.778151 35 H 2.119116 4.264406 4.332868 9.803361 5.702566 36 H 3.491671 1.080559 2.215827 6.607468 2.940616 37 H 4.827483 2.742387 2.729147 4.583501 2.162990 38 H 6.866156 5.070179 4.648250 2.674681 3.408183 39 H 6.188586 5.882755 4.634071 2.675874 3.408336 40 H 3.785563 4.034190 2.687715 4.593193 2.152269 41 H 4.889426 7.134158 6.273937 9.763109 6.903870 42 H 7.644281 10.060135 9.632299 13.932357 10.620553 43 H 6.522090 8.786885 8.672486 13.630647 9.877280 44 H 3.381504 5.144589 5.010846 9.885307 6.131273 45 H 2.557889 3.932666 3.542036 8.131971 4.485718 46 H 2.767673 4.795524 4.189101 8.578550 5.086549 47 H 2.688954 4.476615 4.392541 9.435818 5.580143 48 H 3.435769 5.704099 5.403034 10.245331 6.527228 21 22 23 24 25 21 C 0.000000 22 C 1.385262 0.000000 23 C 2.411801 1.402652 0.000000 24 C 2.789909 2.427636 1.401710 0.000000 25 C 2.415244 2.789948 2.411869 1.386288 0.000000 26 C 8.037713 9.079488 9.035514 7.928098 6.717528 27 C 8.701974 9.610388 9.366653 8.145644 7.060686 28 C 10.085305 10.993913 10.725773 9.482787 8.422162 29 C 10.848594 11.856741 11.714851 10.526458 9.384622 30 C 10.332095 11.440073 11.461069 10.367363 9.136753 31 C 8.978191 10.109953 10.192380 9.151140 7.888975 32 H 7.941712 8.392855 8.128043 7.367909 6.858613 33 H 9.105075 10.071135 10.134870 9.235529 8.177844 34 H 5.107481 6.002098 5.849665 4.733606 3.541236 35 H 6.802992 8.073251 8.403307 7.546901 6.171900 36 H 2.933592 4.253576 5.275458 5.287410 4.290400 37 H 1.085088 2.133242 3.389907 3.874756 3.403648 38 H 2.147403 1.084647 2.159039 3.409990 3.874565 39 H 3.874653 3.410271 2.158300 1.084752 2.148415 40 H 3.397267 3.874131 3.395143 2.142960 1.084207 41 H 8.252927 9.046854 8.671927 7.398973 6.415106 42 H 11.925852 12.923010 12.752232 11.543208 10.423199 43 H 11.063628 12.223711 12.327613 11.279681 10.016482 44 H 7.093789 8.252360 8.567142 7.792082 6.556342 45 H 5.424115 6.524520 6.824737 6.107313 4.918253 46 H 6.443427 7.431669 7.311652 6.154464 4.923197 47 H 6.777781 7.935063 8.091187 7.126211 5.813248 48 H 7.832494 8.936438 8.937978 7.825594 6.542587 26 27 28 29 30 26 C 0.000000 27 C 1.395881 0.000000 28 C 2.410235 1.386690 0.000000 29 C 2.829351 2.430478 1.386300 0.000000 30 C 2.445891 2.787255 2.382901 1.391467 0.000000 31 C 1.396852 2.381038 2.724255 2.396834 1.385601 32 H 5.634297 5.626250 6.446932 7.206381 7.213052 33 H 3.158759 3.684960 4.096311 4.086965 3.607200 34 H 3.197561 3.612575 4.997749 5.880828 5.637709 35 H 2.764101 4.041659 5.000002 5.057999 4.105530 36 H 7.304110 8.315181 9.602971 10.034242 9.220767 37 H 8.339896 9.145478 10.515895 11.165532 10.524534 38 H 10.057132 10.633737 12.019512 12.852874 12.389984 39 H 8.151789 8.184582 9.467413 10.603405 10.586152 40 H 5.900206 6.126547 7.465131 8.476603 8.320906 41 H 2.147404 1.082728 2.148371 3.405864 3.869894 42 H 3.913302 3.407044 2.148893 1.084145 2.164766 43 H 3.413170 3.871179 3.380761 2.164636 1.084453 44 H 2.743028 3.994191 4.934061 4.990781 4.054717 45 H 3.462861 4.491218 5.717066 6.140960 5.435750 46 H 3.324575 3.653413 4.733429 5.439293 5.223418 47 H 4.009300 4.727607 5.639812 5.961679 5.408505 48 H 2.668731 3.193613 3.929339 4.237123 3.849398 31 32 33 34 35 31 C 0.000000 32 H 6.475972 0.000000 33 H 3.104524 4.163085 0.000000 34 H 4.437135 5.030672 4.975752 0.000000 35 H 2.834166 7.123846 4.773965 3.480141 0.000000 36 H 7.861394 8.763912 8.555171 5.225500 5.207727 37 H 9.147177 8.394801 9.278335 5.635262 6.815422 38 H 11.043761 9.145819 10.909619 7.025181 8.941352 39 H 9.447239 7.423815 9.513243 5.022312 8.085507 40 H 7.132761 6.497569 7.594028 2.758935 5.631978 41 H 3.369571 5.291027 4.246804 3.172210 4.521211 42 H 3.390745 7.987825 4.854100 6.934871 6.064980 43 H 2.136417 7.999743 4.108315 6.559138 4.578435 44 H 2.808334 5.155157 2.679543 3.643492 2.556791 45 H 4.107395 4.599820 3.788489 2.556283 3.022718 46 H 4.249778 7.428189 6.257653 2.654014 3.063047 47 H 4.431341 8.603396 6.834701 3.883093 2.514497 48 H 3.068071 7.893158 5.740244 3.749675 2.475293 36 37 38 39 40 36 H 0.000000 37 H 2.315630 0.000000 38 H 4.714082 2.457445 0.000000 39 H 6.300999 4.959469 4.305604 0.000000 40 H 4.762050 4.300582 4.958760 2.472716 0.000000 41 H 8.211343 8.807308 10.092054 7.336230 5.435939 42 H 11.096839 12.248648 13.924470 11.578727 9.494843 43 H 9.733917 11.172932 13.142369 11.550600 9.242244 44 H 6.037005 7.104019 9.058894 8.308030 6.116540 45 H 4.839558 5.525180 7.342164 6.679172 4.608893 46 H 5.805527 6.878379 8.456836 6.381547 4.044295 47 H 5.365298 6.962912 8.864160 7.545431 5.156805 48 H 6.699166 8.111159 9.925420 8.091726 5.705802 41 42 43 44 45 41 H 0.000000 42 H 4.291376 0.000000 43 H 4.953898 2.522681 0.000000 44 H 4.479789 5.991026 4.533016 0.000000 45 H 4.567103 7.200134 6.086828 1.772323 0.000000 46 H 3.492970 6.393782 6.058718 4.766301 4.410197 47 H 4.895593 6.875252 5.988691 4.907167 4.825229 48 H 3.557025 5.133432 4.546021 4.414913 4.739901 46 47 48 46 H 0.000000 47 H 1.775406 0.000000 48 H 1.774653 1.771009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295288 0.0721881 0.0654940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9747089169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.019615 0.005178 -0.005139 Rot= 1.000000 -0.000145 -0.000154 0.000505 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3160 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3138 1509. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20795719 A.U. after 9 cycles NFock= 9 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 -0.000086892 0.000166700 0.000124909 2 9 -0.000020706 -0.000010161 -0.000024210 3 9 0.000003667 -0.000003974 0.000016095 4 8 -0.000131011 -0.000234787 0.000345762 5 7 0.000216473 0.000145704 0.000088591 6 7 0.000024401 -0.000226715 0.000138979 7 7 -0.000028906 0.000112920 -0.000145504 8 7 0.000041405 0.000033610 -0.000143890 9 7 0.000004586 -0.000101732 0.000077131 10 6 -0.000309241 -0.000055698 -0.000069212 11 6 0.000184564 0.000084296 -0.000047387 12 6 -0.000041946 -0.000025855 0.000061903 13 6 -0.000038746 0.000007350 0.000147786 14 6 -0.000165546 0.000055112 0.000003427 15 6 0.000086916 0.000072479 -0.000021594 16 6 0.000431324 -0.000176066 -0.000066439 17 6 -0.000079471 -0.000171945 0.000008274 18 6 -0.000050171 0.000186633 -0.000010291 19 6 -0.000001653 0.000186808 -0.000166933 20 6 -0.000099695 0.000037016 0.000058655 21 6 -0.000013747 0.000001840 0.000119184 22 6 -0.000102867 0.000028567 0.000063789 23 6 -0.000005098 -0.000072421 0.000039429 24 6 0.000051420 -0.000023791 -0.000093854 25 6 0.000167604 -0.000070600 -0.000038965 26 6 0.000044172 -0.000006776 0.000078014 27 6 -0.000033382 -0.000017385 -0.000012547 28 6 0.000066332 -0.000050789 -0.000010181 29 6 -0.000088062 0.000064468 0.000032435 30 6 0.000026259 0.000008503 -0.000058844 31 6 -0.000000887 -0.000150319 0.000026595 32 1 -0.000030359 -0.000009640 -0.000006577 33 1 0.000033295 0.000032626 0.000043467 34 1 -0.000093207 0.000272704 -0.000476227 35 1 -0.000010454 -0.000061266 -0.000037507 36 1 0.000005756 -0.000009737 0.000024051 37 1 0.000015284 -0.000013621 0.000012463 38 1 -0.000037294 0.000013500 0.000005050 39 1 0.000009475 -0.000006501 -0.000033209 40 1 0.000003105 0.000015417 0.000000345 41 1 0.000022133 -0.000010916 -0.000010308 42 1 0.000000569 0.000002391 -0.000010252 43 1 0.000002451 -0.000001386 0.000011309 44 1 0.000010204 -0.000041612 0.000043395 45 1 0.000000373 -0.000019184 -0.000059895 46 1 -0.000006811 -0.000009495 0.000014325 47 1 0.000021200 0.000042058 0.000007146 48 1 0.000003186 0.000011673 -0.000048686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476227 RMS 0.000103335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522238 RMS 0.000076516 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= -4.14D-06 DEPred=-9.55D-06 R= 4.34D-01 Trust test= 4.34D-01 RLast= 3.76D-02 DXMaxT set to 7.24D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00253 0.00304 0.00339 0.00690 0.00826 Eigenvalues --- 0.00920 0.01165 0.01280 0.01554 0.01620 Eigenvalues --- 0.01789 0.01815 0.02040 0.02059 0.02067 Eigenvalues --- 0.02129 0.02138 0.02142 0.02173 0.02174 Eigenvalues --- 0.02184 0.02198 0.02203 0.02210 0.02224 Eigenvalues --- 0.02229 0.02236 0.02244 0.02255 0.02260 Eigenvalues --- 0.02303 0.02412 0.02479 0.02508 0.02973 Eigenvalues --- 0.03174 0.04469 0.04492 0.04988 0.05378 Eigenvalues --- 0.05530 0.05604 0.05770 0.05881 0.06027 Eigenvalues --- 0.06900 0.08031 0.08481 0.09604 0.12720 Eigenvalues --- 0.15532 0.15694 0.15901 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16126 0.16975 0.18209 Eigenvalues --- 0.18964 0.19409 0.20734 0.21864 0.22038 Eigenvalues --- 0.22347 0.22846 0.23258 0.23335 0.23638 Eigenvalues --- 0.23939 0.24514 0.24593 0.24949 0.24993 Eigenvalues --- 0.25006 0.25098 0.25163 0.25498 0.25860 Eigenvalues --- 0.27150 0.27516 0.29107 0.29979 0.30170 Eigenvalues --- 0.30960 0.32441 0.33382 0.34366 0.34444 Eigenvalues --- 0.34530 0.34587 0.34656 0.34788 0.35321 Eigenvalues --- 0.35414 0.35431 0.35448 0.35482 0.35492 Eigenvalues --- 0.35668 0.35789 0.35845 0.35952 0.36073 Eigenvalues --- 0.38495 0.38981 0.40894 0.41608 0.42333 Eigenvalues --- 0.42854 0.43080 0.45346 0.45688 0.46169 Eigenvalues --- 0.46658 0.46742 0.46880 0.47331 0.47607 Eigenvalues --- 0.47809 0.47990 0.48939 0.50452 0.52049 Eigenvalues --- 0.52889 0.54085 0.55172 0.57779 0.59240 Eigenvalues --- 0.63185 0.63834 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.22829727D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72156 1.15058 -1.05588 -0.50454 0.26696 RFO-DIIS coefs: 0.67810 -0.08596 -0.11126 -0.04333 -0.01622 Iteration 1 RMS(Cart)= 0.00511275 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28283 0.00018 -0.00001 0.00043 0.00042 3.28325 R2 3.24062 -0.00001 0.00004 -0.00003 0.00001 3.24062 R3 2.56013 0.00000 0.00002 -0.00001 0.00000 2.56014 R4 2.54044 -0.00000 -0.00002 -0.00001 -0.00004 2.54041 R5 2.65266 -0.00023 0.00026 -0.00056 -0.00030 2.65236 R6 1.84832 -0.00052 0.00004 -0.00059 -0.00055 1.84777 R7 2.55193 -0.00009 -0.00015 0.00014 -0.00001 2.55192 R8 2.54332 0.00015 0.00012 0.00001 0.00013 2.54345 R9 2.73214 0.00012 -0.00006 0.00017 0.00011 2.73226 R10 2.49787 -0.00006 -0.00003 -0.00003 -0.00006 2.49781 R11 2.56642 0.00008 -0.00001 0.00007 0.00006 2.56648 R12 2.49840 -0.00019 -0.00022 0.00009 -0.00013 2.49827 R13 2.46609 -0.00010 -0.00011 -0.00002 -0.00013 2.46597 R14 2.60500 0.00008 -0.00013 0.00027 0.00013 2.60513 R15 2.19787 0.00009 -0.00002 0.00005 0.00003 2.19790 R16 2.04451 -0.00003 -0.00007 0.00003 -0.00003 2.04448 R17 2.04298 -0.00004 0.00001 -0.00006 -0.00005 2.04293 R18 2.93710 0.00002 -0.00008 0.00012 0.00003 2.93714 R19 2.06209 -0.00004 0.00004 -0.00007 -0.00003 2.06206 R20 2.06242 -0.00005 0.00007 -0.00016 -0.00009 2.06233 R21 2.95962 -0.00024 -0.00028 -0.00002 -0.00030 2.95932 R22 2.88215 -0.00009 0.00001 -0.00019 -0.00018 2.88196 R23 2.89988 -0.00006 0.00007 -0.00017 -0.00011 2.89977 R24 2.84276 -0.00004 -0.00045 0.00054 0.00008 2.84284 R25 2.06648 -0.00002 0.00008 -0.00013 -0.00005 2.06642 R26 2.06442 0.00000 -0.00001 0.00001 0.00000 2.06442 R27 2.06559 -0.00004 0.00006 -0.00013 -0.00006 2.06553 R28 2.06481 0.00005 -0.00007 0.00015 0.00009 2.06490 R29 2.59247 0.00001 0.00007 -0.00010 -0.00003 2.59244 R30 2.04196 0.00002 -0.00004 0.00007 0.00003 2.04199 R31 2.77686 0.00002 0.00002 0.00001 0.00002 2.77689 R32 2.70097 -0.00009 0.00010 -0.00020 -0.00011 2.70086 R33 2.65133 0.00009 -0.00012 0.00023 0.00011 2.65144 R34 2.64998 0.00016 -0.00018 0.00039 0.00021 2.65019 R35 2.61777 -0.00006 0.00010 -0.00019 -0.00009 2.61768 R36 2.05052 -0.00001 0.00001 -0.00002 -0.00001 2.05051 R37 2.65063 0.00014 -0.00017 0.00034 0.00017 2.65079 R38 2.04968 0.00001 -0.00002 0.00005 0.00003 2.04971 R39 2.64885 0.00008 -0.00009 0.00020 0.00010 2.64895 R40 2.61970 -0.00007 0.00010 -0.00020 -0.00010 2.61960 R41 2.04988 0.00002 -0.00004 0.00009 0.00004 2.04993 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04886 R43 2.63783 0.00003 -0.00003 0.00006 0.00003 2.63786 R44 2.63967 -0.00005 0.00002 -0.00009 -0.00007 2.63960 R45 2.62046 -0.00000 -0.00005 0.00007 0.00001 2.62048 R46 2.04606 0.00002 -0.00001 0.00004 0.00003 2.04608 R47 2.61973 0.00007 -0.00004 0.00013 0.00009 2.61982 R48 2.62949 -0.00005 0.00002 -0.00007 -0.00006 2.62944 R49 2.04874 0.00001 -0.00001 0.00003 0.00001 2.04875 R50 2.61841 0.00003 0.00001 0.00001 0.00003 2.61843 R51 2.04932 -0.00001 0.00000 -0.00001 -0.00001 2.04931 A1 1.56422 0.00000 -0.00037 0.00044 0.00007 1.56429 A2 1.85779 -0.00034 0.00125 -0.00240 -0.00115 1.85664 A3 1.91311 0.00011 0.00029 -0.00013 0.00016 1.91326 A4 2.11183 -0.00023 -0.00036 -0.00020 -0.00056 2.11127 A5 2.25787 0.00012 0.00007 0.00031 0.00038 2.25824 A6 1.78800 -0.00021 -0.00062 0.00031 -0.00031 1.78769 A7 1.78516 -0.00014 -0.00048 0.00029 -0.00019 1.78497 A8 1.96102 -0.00007 -0.00015 0.00010 -0.00005 1.96097 A9 2.00997 0.00023 0.00071 -0.00037 0.00034 2.01032 A10 2.12167 -0.00013 -0.00035 0.00016 -0.00019 2.12148 A11 2.15151 -0.00011 -0.00035 0.00020 -0.00015 2.15136 A12 1.92853 0.00001 0.00011 -0.00010 0.00001 1.92853 A13 2.14607 0.00003 0.00012 -0.00004 0.00008 2.14615 A14 2.20854 -0.00004 -0.00022 0.00014 -0.00009 2.20845 A15 1.96924 0.00005 0.00027 -0.00022 0.00005 1.96929 A16 1.89773 0.00002 0.00004 0.00054 0.00058 1.89832 A17 1.85833 -0.00002 -0.00038 0.00002 -0.00036 1.85796 A18 1.92839 0.00002 0.00010 0.00019 0.00029 1.92868 A19 1.91241 -0.00008 -0.00020 -0.00028 -0.00047 1.91193 A20 1.89523 0.00000 0.00015 -0.00026 -0.00011 1.89512 A21 1.91754 -0.00001 -0.00042 0.00048 0.00006 1.91760 A22 1.92684 -0.00010 -0.00016 -0.00058 -0.00074 1.92610 A23 1.87221 -0.00001 0.00051 -0.00090 -0.00039 1.87182 A24 1.90657 0.00001 -0.00021 0.00042 0.00021 1.90678 A25 1.91440 0.00014 0.00033 0.00038 0.00072 1.91512 A26 1.92610 -0.00003 -0.00004 0.00018 0.00013 1.92624 A27 1.94788 -0.00006 0.00030 -0.00085 -0.00055 1.94733 A28 1.92948 -0.00025 -0.00100 0.00039 -0.00060 1.92888 A29 1.88311 0.00013 0.00027 0.00025 0.00052 1.88363 A30 1.91001 0.00020 -0.00017 0.00049 0.00032 1.91033 A31 1.90231 -0.00007 0.00036 -0.00041 -0.00005 1.90226 A32 1.88981 0.00005 0.00026 0.00013 0.00039 1.89019 A33 1.92428 0.00000 0.00011 -0.00017 -0.00006 1.92423 A34 1.92643 -0.00004 0.00007 -0.00021 -0.00014 1.92629 A35 1.93097 0.00001 -0.00010 0.00021 0.00011 1.93108 A36 1.89635 0.00001 -0.00004 0.00005 0.00002 1.89637 A37 1.89570 0.00000 -0.00005 0.00010 0.00005 1.89575 A38 1.88921 0.00001 -0.00000 0.00002 0.00002 1.88923 A39 1.98185 0.00002 0.00039 -0.00048 -0.00009 1.98176 A40 2.14354 -0.00003 0.00006 -0.00033 -0.00027 2.14327 A41 2.15742 0.00001 -0.00041 0.00083 0.00042 2.15784 A42 1.92828 -0.00006 0.00028 -0.00044 -0.00016 1.92812 A43 2.10552 0.00005 -0.00012 0.00036 0.00024 2.10576 A44 2.24906 0.00001 -0.00015 0.00013 -0.00002 2.24904 A45 1.98934 0.00010 -0.00014 0.00035 0.00021 1.98955 A46 2.08881 -0.00004 0.00003 -0.00013 -0.00010 2.08871 A47 2.20496 -0.00005 0.00012 -0.00024 -0.00013 2.20483 A48 2.11514 0.00004 0.00008 -0.00001 0.00007 2.11521 A49 2.09379 -0.00008 0.00004 -0.00021 -0.00018 2.09361 A50 2.07426 0.00004 -0.00012 0.00022 0.00011 2.07437 A51 2.10899 -0.00003 0.00007 -0.00014 -0.00007 2.10891 A52 2.09828 0.00003 -0.00012 0.00023 0.00011 2.09839 A53 2.07576 -0.00001 0.00005 -0.00008 -0.00003 2.07573 A54 2.09064 -0.00003 0.00008 -0.00015 -0.00007 2.09057 A55 2.09956 -0.00002 0.00009 -0.00019 -0.00009 2.09946 A56 2.09295 0.00006 -0.00018 0.00034 0.00016 2.09311 A57 2.09422 -0.00001 0.00009 -0.00013 -0.00005 2.09417 A58 2.09601 -0.00007 0.00010 -0.00023 -0.00013 2.09588 A59 2.09295 0.00008 -0.00019 0.00036 0.00018 2.09313 A60 2.09064 -0.00006 0.00012 -0.00025 -0.00013 2.09051 A61 2.09298 0.00006 -0.00017 0.00031 0.00015 2.09313 A62 2.09956 0.00000 0.00004 -0.00006 -0.00002 2.09954 A63 2.10884 -0.00000 0.00002 -0.00004 -0.00001 2.10883 A64 2.08300 -0.00000 -0.00015 0.00014 -0.00001 2.08299 A65 2.09131 0.00001 0.00012 -0.00010 0.00002 2.09133 A66 2.09964 -0.00000 -0.00005 0.00006 0.00001 2.09965 A67 2.14163 0.00001 0.00002 -0.00002 0.00000 2.14164 A68 2.04182 -0.00000 0.00003 -0.00003 -0.00000 2.04182 A69 2.09505 0.00001 -0.00001 0.00003 0.00002 2.09506 A70 2.08647 0.00002 0.00005 -0.00001 0.00004 2.08651 A71 2.10167 -0.00002 -0.00004 -0.00002 -0.00006 2.10161 A72 2.07002 -0.00001 -0.00001 0.00000 -0.00001 2.07001 A73 2.07616 0.00003 -0.00003 0.00008 0.00006 2.07621 A74 2.13701 -0.00002 0.00004 -0.00009 -0.00005 2.13696 A75 2.06213 0.00000 -0.00002 0.00003 0.00002 2.06215 A76 2.10117 -0.00000 -0.00000 -0.00002 -0.00003 2.10114 A77 2.11989 -0.00000 0.00002 -0.00001 0.00001 2.11990 A78 2.08267 0.00000 0.00001 -0.00001 0.00000 2.08268 A79 2.11923 0.00001 0.00001 0.00004 0.00005 2.11928 A80 2.08128 -0.00001 -0.00002 -0.00003 -0.00005 2.08123 A81 2.08329 0.00002 0.00005 -0.00001 0.00004 2.08333 A82 2.05221 -0.00003 -0.00001 -0.00005 -0.00006 2.05215 A83 2.14769 0.00001 -0.00004 0.00006 0.00002 2.14770 A84 3.14209 -0.00009 -0.00060 -0.00035 -0.00095 3.14114 A85 3.14023 0.00014 0.00186 0.00112 0.00298 3.14321 D1 0.00239 -0.00007 -0.00145 -0.00094 -0.00239 0.00000 D2 3.11540 -0.00001 -0.00014 0.00002 -0.00012 3.11528 D3 0.00490 0.00009 0.00092 0.00187 0.00279 0.00769 D4 -3.11189 0.00002 0.00053 0.00018 0.00071 -3.11117 D5 1.27241 -0.00003 -0.00118 0.00128 0.00010 1.27250 D6 -0.83146 0.00002 -0.00055 0.00081 0.00026 -0.83119 D7 -2.93082 0.00012 -0.00072 0.00148 0.00076 -2.93006 D8 0.00139 0.00002 0.00029 0.00017 0.00046 0.00185 D9 3.11590 0.00001 0.00006 -0.00037 -0.00031 3.11559 D10 -0.00237 -0.00001 0.00021 -0.00056 -0.00035 -0.00272 D11 -3.13403 0.00001 -0.00003 0.00022 0.00019 -3.13384 D12 -3.11393 -0.00000 0.00046 0.00005 0.00051 -3.11342 D13 0.03759 0.00003 0.00022 0.00083 0.00106 0.03864 D14 -1.56453 0.00008 -0.00013 0.00066 0.00053 -1.56400 D15 2.57295 -0.00000 -0.00048 0.00018 -0.00029 2.57265 D16 0.53394 -0.00000 -0.00047 0.00021 -0.00026 0.53368 D17 1.54406 0.00007 -0.00040 -0.00001 -0.00041 1.54365 D18 -0.60165 -0.00001 -0.00074 -0.00049 -0.00123 -0.60288 D19 -2.64065 -0.00001 -0.00073 -0.00047 -0.00120 -2.64186 D20 -0.00001 -0.00002 -0.00070 0.00027 -0.00043 -0.00045 D21 3.13381 -0.00001 0.00022 -0.00040 -0.00018 3.13363 D22 -0.00134 0.00001 0.00083 -0.00060 0.00023 -0.00111 D23 -3.13502 -0.00000 -0.00011 0.00009 -0.00002 -3.13505 D24 0.00217 0.00000 -0.00059 0.00067 0.00008 0.00225 D25 3.13339 -0.00002 -0.00034 -0.00014 -0.00048 3.13291 D26 -0.00904 0.00003 0.00156 -0.00028 0.00128 -0.00776 D27 -3.12179 -0.00003 0.00023 -0.00123 -0.00100 -3.12279 D28 0.01309 0.00004 -0.00085 0.00180 0.00095 0.01404 D29 3.14142 0.00001 -0.00070 0.00053 -0.00017 3.14125 D30 0.92576 -0.00000 -0.00283 -0.00093 -0.00377 0.92199 D31 3.04183 -0.00012 -0.00342 -0.00108 -0.00451 3.03732 D32 -1.12815 -0.00007 -0.00340 -0.00036 -0.00376 -1.13191 D33 3.05429 0.00008 -0.00252 -0.00025 -0.00277 3.05152 D34 -1.11283 -0.00004 -0.00310 -0.00040 -0.00351 -1.11633 D35 1.00037 0.00002 -0.00308 0.00032 -0.00276 0.99761 D36 -1.14140 0.00005 -0.00239 -0.00064 -0.00303 -1.14442 D37 0.97468 -0.00007 -0.00298 -0.00079 -0.00377 0.97091 D38 3.08788 -0.00002 -0.00296 -0.00006 -0.00302 3.08486 D39 -1.05615 -0.00003 -0.00099 0.00044 -0.00054 -1.05670 D40 1.07405 0.00001 -0.00169 0.00077 -0.00093 1.07312 D41 3.13756 0.00001 -0.00179 0.00130 -0.00049 3.13706 D42 3.11662 0.00003 -0.00023 -0.00006 -0.00029 3.11632 D43 -1.03637 0.00007 -0.00094 0.00026 -0.00068 -1.03704 D44 1.02714 0.00007 -0.00103 0.00079 -0.00024 1.02690 D45 1.01055 -0.00012 -0.00049 -0.00091 -0.00140 1.00915 D46 3.14075 -0.00008 -0.00119 -0.00059 -0.00179 3.13897 D47 -1.07892 -0.00009 -0.00129 -0.00006 -0.00135 -1.08027 D48 -0.00982 -0.00009 -0.00230 0.00002 -0.00228 -0.01210 D49 -3.13621 -0.00013 -0.00216 -0.00124 -0.00340 -3.13960 D50 2.07216 -0.00003 -0.00232 0.00029 -0.00203 2.07013 D51 -1.05423 -0.00008 -0.00218 -0.00097 -0.00315 -1.05738 D52 -2.10965 0.00005 -0.00239 0.00117 -0.00123 -2.11087 D53 1.04715 0.00001 -0.00226 -0.00009 -0.00234 1.04481 D54 1.00609 -0.00008 -0.00091 0.00147 0.00056 1.00665 D55 3.10132 -0.00009 -0.00084 0.00130 0.00046 3.10178 D56 -1.09124 -0.00010 -0.00086 0.00133 0.00047 -1.09077 D57 -1.13529 0.00013 0.00027 0.00120 0.00147 -1.13382 D58 0.95994 0.00012 0.00034 0.00102 0.00136 0.96131 D59 3.05057 0.00012 0.00032 0.00106 0.00137 3.05194 D60 3.08420 -0.00000 -0.00016 0.00100 0.00084 3.08504 D61 -1.10376 -0.00002 -0.00009 0.00082 0.00074 -1.10302 D62 0.98687 -0.00002 -0.00011 0.00085 0.00075 0.98761 D63 2.36858 0.00002 0.00079 -0.00155 -0.00076 2.36782 D64 -0.80448 0.00009 0.00225 -0.00052 0.00173 -0.80275 D65 -1.76231 -0.00009 0.00039 -0.00202 -0.00163 -1.76394 D66 1.34782 -0.00002 0.00185 -0.00099 0.00086 1.34868 D67 0.30917 -0.00003 0.00088 -0.00216 -0.00128 0.30788 D68 -2.86389 0.00004 0.00234 -0.00112 0.00121 -2.86268 D69 -0.01103 -0.00009 -0.00026 -0.00246 -0.00272 -0.01375 D70 -3.13832 -0.00006 -0.00042 -0.00109 -0.00152 -3.13984 D71 3.10315 -0.00001 0.00017 -0.00059 -0.00042 3.10273 D72 -0.02414 0.00003 0.00001 0.00078 0.00079 -0.02335 D73 2.86298 0.00003 -0.00023 0.00132 0.00109 2.86408 D74 -0.27992 0.00003 -0.00022 0.00128 0.00106 -0.27887 D75 -0.29365 -0.00000 -0.00007 -0.00011 -0.00018 -0.29383 D76 2.84663 -0.00000 -0.00005 -0.00016 -0.00021 2.84642 D77 3.13002 -0.00000 -0.00002 -0.00014 -0.00016 3.12986 D78 -0.03084 0.00000 -0.00011 0.00006 -0.00006 -0.03090 D79 -0.01028 -0.00000 -0.00003 -0.00009 -0.00012 -0.01040 D80 3.11205 0.00000 -0.00012 0.00010 -0.00002 3.11203 D81 -3.13319 0.00000 0.00006 0.00009 0.00014 -3.13304 D82 -0.00025 0.00001 0.00014 0.00009 0.00024 -0.00001 D83 0.00712 0.00000 0.00007 0.00004 0.00011 0.00723 D84 3.14006 0.00001 0.00015 0.00005 0.00020 3.14026 D85 0.00632 0.00000 0.00001 0.00008 0.00008 0.00641 D86 3.13830 0.00000 -0.00008 0.00014 0.00007 3.13837 D87 -3.11625 -0.00000 0.00010 -0.00012 -0.00002 -3.11627 D88 0.01573 -0.00000 0.00001 -0.00005 -0.00004 0.01569 D89 3.13901 -0.00001 -0.00014 0.00010 -0.00004 3.13897 D90 0.00090 -0.00000 -0.00001 -0.00002 -0.00003 0.00087 D91 0.00699 -0.00000 -0.00005 0.00004 -0.00002 0.00698 D92 -3.13112 -0.00000 0.00007 -0.00008 -0.00001 -3.13113 D93 3.14108 0.00000 0.00017 -0.00015 0.00002 3.14110 D94 0.00312 0.00000 0.00003 -0.00003 -0.00000 0.00311 D95 -0.00400 0.00000 0.00005 -0.00003 0.00002 -0.00399 D96 3.14122 0.00000 -0.00009 0.00008 -0.00001 3.14121 D97 -0.00007 -0.00000 -0.00007 0.00002 -0.00006 -0.00013 D98 -3.13297 -0.00001 -0.00016 0.00001 -0.00015 -3.13312 D99 3.13787 -0.00000 0.00006 -0.00010 -0.00003 3.13784 D100 0.00498 -0.00000 -0.00002 -0.00010 -0.00012 0.00485 D101 -3.12776 -0.00001 0.00015 -0.00054 -0.00039 -3.12815 D102 0.01362 -0.00002 -0.00005 -0.00050 -0.00055 0.01307 D103 -0.00053 0.00003 0.00002 0.00065 0.00066 0.00014 D104 3.14085 0.00002 -0.00018 0.00069 0.00051 3.14136 D105 -0.01170 0.00001 -0.00049 0.00118 0.00069 -0.01101 D106 3.12813 0.00001 -0.00002 0.00032 0.00030 3.12843 D107 -3.13856 -0.00004 -0.00036 -0.00003 -0.00039 -3.13895 D108 0.00127 -0.00003 0.00012 -0.00090 -0.00078 0.00049 D109 3.14122 -0.00001 0.00002 -0.00025 -0.00023 3.14099 D110 -0.00048 -0.00001 -0.00016 0.00004 -0.00012 -0.00060 D111 -0.00015 -0.00000 0.00022 -0.00029 -0.00008 -0.00023 D112 3.14132 0.00000 0.00004 -0.00000 0.00003 3.14136 D113 -3.14092 -0.00001 -0.00001 -0.00023 -0.00023 -3.14116 D114 0.00027 0.00000 -0.00010 0.00014 0.00005 0.00031 D115 0.00078 -0.00001 0.00017 -0.00052 -0.00034 0.00044 D116 -3.14121 0.00000 0.00008 -0.00015 -0.00006 -3.14127 D117 -0.00006 0.00001 -0.00004 0.00028 0.00024 0.00018 D118 -3.14094 0.00002 0.00001 0.00024 0.00025 -3.14069 D119 -3.14125 -0.00000 0.00005 -0.00009 -0.00005 -3.14129 D120 0.00106 0.00000 0.00010 -0.00013 -0.00003 0.00103 D121 3.13887 0.00002 0.00036 -0.00041 -0.00005 3.13882 D122 -0.00099 0.00001 -0.00011 0.00044 0.00034 -0.00065 D123 -0.00342 0.00001 0.00032 -0.00038 -0.00006 -0.00348 D124 3.13991 0.00001 -0.00015 0.00047 0.00032 3.14023 Item Value Threshold Converged? Maximum Force 0.000522 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.027375 0.000006 NO RMS Displacement 0.005113 0.000004 NO Predicted change in Energy=-3.506822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968049 7.969698 6.694290 2 9 0 -1.998734 10.816727 2.790994 3 9 0 2.385180 9.353195 -0.046105 4 8 0 1.082962 8.428477 4.474481 5 7 0 1.113704 11.208345 5.094306 6 7 0 2.119115 10.935996 5.953728 7 7 0 2.696186 12.632826 4.572760 8 7 0 -0.488777 7.382181 6.491801 9 7 0 3.768177 4.210468 11.976689 10 6 0 3.041016 11.814973 5.600724 11 6 0 1.475531 12.217586 4.280638 12 6 0 -0.109801 10.438166 5.112600 13 6 0 -0.054577 9.196092 4.179893 14 6 0 -1.353246 8.343644 4.377807 15 6 0 -1.370665 7.119006 3.453348 16 6 0 -1.475607 7.893527 5.808032 17 6 0 -2.185788 7.268976 8.049951 18 6 0 -0.864334 7.028999 7.770353 19 6 0 2.983632 4.691494 11.265456 20 6 0 0.124395 6.435782 8.681306 21 6 0 -0.109547 6.367667 10.063069 22 6 0 0.821656 5.794373 10.913374 23 6 0 2.018357 5.281056 10.391748 24 6 0 2.267596 5.350963 9.014092 25 6 0 1.326678 5.923597 8.172425 26 6 0 0.067952 9.647398 2.728292 27 6 0 1.184278 9.288459 1.970989 28 6 0 1.297709 9.715161 0.656459 29 6 0 0.332682 10.499125 0.043202 30 6 0 -0.785727 10.864445 0.786035 31 6 0 -0.897025 10.437758 2.099609 32 1 0 3.994252 11.870778 6.109366 33 1 0 0.827184 12.615043 3.512266 34 1 0 0.903911 7.986645 5.328187 35 1 0 -2.211805 8.978904 4.143131 36 1 0 -2.736783 7.056361 8.954851 37 1 0 -1.019864 6.781768 10.484075 38 1 0 0.633098 5.749051 11.980557 39 1 0 3.193193 4.954319 8.610753 40 1 0 1.515199 5.970955 7.105782 41 1 0 1.958032 8.676582 2.417353 42 1 0 0.455210 10.813848 -0.987004 43 1 0 -1.573157 11.475699 0.359004 44 1 0 -0.939038 11.089850 4.832626 45 1 0 -0.255458 10.113782 6.144382 46 1 0 -0.489350 6.498446 3.631178 47 1 0 -2.264635 6.517180 3.635955 48 1 0 -1.374276 7.427643 2.405149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927562 0.000000 3 F 8.718030 5.423076 0.000000 4 O 4.642060 4.246729 4.794431 0.000000 5 N 5.450641 3.891770 5.610887 2.848296 0.000000 6 N 5.935200 5.193630 6.210801 3.090216 1.350420 7 N 7.637356 5.339960 5.673325 4.504297 2.192123 8 N 2.555967 5.269920 7.408694 2.763093 4.377267 9 N 9.349454 12.699485 13.149445 9.015826 10.167779 10 C 7.217402 5.855780 6.194929 4.070719 2.083025 11 C 6.604216 4.031372 5.268102 3.814319 1.345935 12 C 4.094467 3.016824 5.832181 2.422546 1.445847 13 C 4.039127 2.887082 4.882229 1.403570 2.500038 14 C 2.848424 3.008450 5.879288 2.439601 3.847820 15 C 3.712009 3.808717 5.598585 2.962721 5.058411 16 C 1.737423 4.233353 7.162906 2.934417 4.266375 17 C 1.714864 6.346507 9.528055 4.981280 5.927993 18 C 2.543314 6.358283 8.778283 4.075939 5.342359 19 C 8.189304 11.582701 12.249124 7.980911 9.167829 20 C 3.983007 7.641736 9.475766 4.752585 6.051666 21 C 4.699597 8.731909 10.832010 6.074647 7.043942 22 C 6.074091 9.957495 11.628414 6.961762 7.953486 23 C 6.764927 10.225074 11.210069 6.767221 8.000878 24 C 6.296923 9.316818 9.905496 5.610929 7.141787 25 C 4.981575 7.997555 8.968099 4.473099 6.119537 26 C 5.268882 2.375385 3.626759 2.359065 3.021287 27 C 6.425770 3.624855 2.348409 2.649019 3.666886 28 C 7.595968 4.078752 1.344325 4.034719 4.685930 29 C 7.844093 3.617558 2.352420 4.948407 5.160100 30 C 6.931780 2.343826 3.609846 4.799018 4.720943 31 C 5.611734 1.354767 4.068567 3.687489 3.688501 32 H 8.002137 6.930981 6.842307 4.795612 3.125176 33 H 6.790309 3.426366 5.072377 4.303325 2.136291 34 H 4.105922 4.782474 5.739741 0.977798 3.236984 35 H 2.845841 2.291565 6.230735 3.356821 4.115112 36 H 2.449042 7.257975 10.607882 6.045401 6.853395 37 H 4.423695 8.742001 11.361834 6.576379 7.293580 38 H 6.770830 10.819239 12.676760 7.982661 8.800870 39 H 7.122236 9.756717 9.743931 5.799276 7.470108 40 H 4.925831 7.378796 7.959014 3.626292 5.624721 41 H 6.561871 4.513958 2.590152 2.249239 3.780051 42 H 8.877509 4.505010 2.596840 5.992652 6.129565 43 H 7.373846 2.555373 4.509719 5.768680 5.451035 44 H 4.161494 2.316422 6.153731 3.361496 2.072743 45 H 3.501093 3.844262 6.773004 2.724002 2.043362 46 H 4.206089 4.650989 5.471282 2.628373 5.185911 47 H 3.458036 4.389848 6.574293 3.944944 5.962129 48 H 4.607674 3.467667 4.883637 3.364791 5.264534 6 7 8 9 10 6 N 0.000000 7 N 2.262590 0.000000 8 N 4.440746 6.433970 0.000000 9 N 9.177592 11.265143 7.633179 0.000000 10 C 1.321785 1.358124 5.736123 9.950387 0.000000 11 C 2.203612 1.322028 5.668235 11.340167 2.086976 12 C 2.433804 3.602988 3.374146 10.046824 3.472969 13 C 3.301317 4.419522 2.970475 10.012988 4.296510 14 C 4.610977 5.901947 2.478041 10.052618 5.731945 15 C 5.744552 6.942231 3.174773 10.368927 6.791632 16 C 4.711674 6.433561 1.304933 8.894635 5.985032 17 C 6.031034 8.043345 2.306619 7.760377 7.347400 18 C 5.240775 7.369177 1.378578 6.862765 6.547106 19 C 8.243522 10.389397 6.487311 1.163077 9.101453 20 C 5.627657 7.867503 2.462840 5.393396 6.850720 21 C 6.536303 8.790213 3.731890 4.832411 7.714384 22 C 7.260701 9.512186 4.877363 3.510182 8.330512 23 C 7.189195 9.400457 5.090190 2.592309 8.166506 24 C 6.370280 8.540178 4.252692 3.511333 7.350693 25 C 5.538476 7.736077 2.871905 4.834063 6.652888 26 C 4.033757 4.384342 4.427771 11.348336 4.667800 27 C 4.410273 4.498874 5.183700 11.514189 4.796429 28 C 5.497836 5.079952 6.533418 12.827801 5.647485 29 C 6.190034 5.536761 7.209339 13.919697 6.320806 30 C 5.928599 5.439685 6.691048 13.792904 6.223239 31 C 4.919307 4.883233 5.366057 12.573781 5.446347 32 H 2.100995 2.151012 6.355416 9.651785 1.081891 33 H 3.232494 2.148984 6.163783 12.285470 3.146875 34 H 3.250646 5.036855 1.912839 8.164933 4.392903 35 H 5.085798 6.133848 3.321837 10.948187 6.144917 36 H 6.902033 8.934026 3.350568 7.716548 8.202288 37 H 6.901801 9.109750 4.071953 5.636028 8.103766 38 H 8.089209 10.320762 5.835422 3.492274 9.126650 39 H 6.632789 8.689756 4.892992 3.494774 7.493464 40 H 5.132599 7.224365 2.526747 5.648094 6.224618 41 H 4.199625 4.565360 4.925797 10.705312 4.599588 42 H 7.138435 6.264313 8.282510 14.921049 7.147503 43 H 6.724960 6.109171 7.452783 14.706598 6.991519 44 H 3.260803 3.957670 4.086858 10.978224 4.117840 45 H 2.520115 4.186618 2.763473 9.222503 3.749181 46 H 5.647139 6.976018 2.994020 9.644114 6.678927 47 H 6.641933 7.930224 3.472428 10.549104 7.750927 48 H 6.091366 6.954216 4.181734 11.331788 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.524237 0.000000 13 C 3.388334 1.554265 0.000000 14 C 4.797796 2.544228 1.566007 0.000000 15 C 5.897522 3.919148 2.564028 1.534493 0.000000 16 C 5.453406 2.970562 2.523259 1.504367 2.481014 17 C 7.218151 4.793904 4.820080 3.915696 4.670725 18 C 6.676415 4.388097 4.271229 3.671062 4.347529 19 C 10.378060 8.969460 8.929016 8.921122 9.267241 20 C 7.390582 5.367457 5.283376 4.933909 5.480287 21 C 8.376786 6.409064 6.527999 6.146013 6.770771 22 C 9.256263 7.488752 7.594685 7.344564 7.887516 23 C 9.260442 7.680771 7.629660 7.544179 7.937565 24 C 8.377557 6.837638 6.599014 6.600134 6.876394 25 C 7.401517 5.639799 5.343912 5.238105 5.565460 26 C 3.316161 2.518300 1.525070 2.537810 2.998015 27 C 3.741536 3.586947 2.534275 3.622772 3.664921 28 C 4.407769 4.728743 3.809554 4.770435 4.656483 29 C 4.713287 5.089038 4.354317 5.126134 5.094673 30 C 4.376817 4.399745 3.851787 4.424629 4.635195 31 C 3.681535 3.114135 2.564963 3.127880 3.615392 32 H 3.131849 4.459728 5.222052 6.635865 7.643043 33 H 1.081074 2.859686 3.593390 4.873221 5.919496 34 H 4.396018 2.661587 1.923548 2.474960 3.072704 35 H 4.909625 2.736373 2.168445 1.093504 2.154654 36 H 8.138188 5.753306 5.879872 4.951828 5.668927 37 H 8.617294 6.561266 6.819344 6.311665 7.047547 38 H 10.091599 8.349163 8.556011 8.275220 8.865953 39 H 8.628749 7.295165 6.940689 7.076402 7.218968 40 H 6.855904 5.154549 4.628880 4.615136 4.794424 41 H 4.030304 3.826679 2.725259 3.862485 3.818318 42 H 5.546132 6.137226 5.438184 6.176861 6.058251 43 H 5.022361 5.080803 4.701264 5.099892 5.347592 44 H 2.721510 1.091196 2.189668 2.814262 4.225672 45 H 3.300887 1.091336 2.177549 2.731174 4.177802 46 H 6.082033 4.226117 2.787008 2.169915 1.092445 47 H 6.848290 4.711467 3.515223 2.171853 1.093033 48 H 5.880682 4.241749 2.831737 2.175059 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.433232 0.000000 18 C 2.229746 1.371861 0.000000 19 C 7.740886 6.611036 5.699695 0.000000 20 C 3.597323 2.535699 1.469465 4.230320 0.000000 21 C 4.722257 3.029155 2.502720 3.717936 1.403082 22 C 5.978995 4.406628 3.774314 2.452436 2.424811 23 C 6.327973 5.206791 4.270471 1.429232 2.801088 24 C 5.545721 4.943781 3.764529 2.452804 2.425054 25 C 4.162184 3.763304 2.486786 3.718927 1.402418 26 C 3.865674 6.249503 5.757391 10.292976 6.764321 27 C 4.872753 7.238054 6.552449 10.524109 7.368139 28 C 6.127669 8.531253 7.905529 11.858769 8.748095 29 C 6.579689 8.993585 8.554735 12.911046 9.548350 30 C 5.875606 8.225086 7.968534 12.733094 9.098170 31 C 4.534343 6.863574 6.616498 11.493120 7.770318 32 H 6.769689 7.945775 7.057447 8.896558 7.150514 33 H 5.732896 7.632104 7.224709 11.293576 8.086789 34 H 2.429203 4.179627 3.163535 7.101720 3.775742 35 H 2.119416 4.264712 4.332961 9.803161 5.702660 36 H 3.491974 1.080577 2.215818 6.607166 2.940457 37 H 4.827949 2.742574 2.729396 4.583425 2.163103 38 H 6.866256 5.070104 4.648266 2.674847 3.408142 39 H 6.188043 5.882650 4.634015 2.675900 3.408405 40 H 3.784885 4.034057 2.687618 4.593061 2.152365 41 H 4.888737 7.132934 6.271753 9.758161 6.900762 42 H 7.643876 10.060195 9.631073 13.928349 10.618527 43 H 6.521762 8.787633 8.672005 13.628663 9.876394 44 H 3.384643 5.148266 5.012617 9.884716 6.132176 45 H 2.555666 3.930685 3.539830 8.131317 4.484190 46 H 2.767245 4.795537 4.189854 8.579562 5.087672 47 H 2.689761 4.478256 4.395003 9.438577 5.582979 48 H 3.436120 5.705042 5.404107 10.246117 6.528395 21 22 23 24 25 21 C 0.000000 22 C 1.385217 0.000000 23 C 2.411790 1.402740 0.000000 24 C 2.790135 2.427885 1.401765 0.000000 25 C 2.415466 2.790080 2.411779 1.386233 0.000000 26 C 8.036610 9.077965 9.033138 7.925217 6.714884 27 C 8.699814 9.607621 9.362913 8.141422 7.056938 28 C 10.083174 10.991065 10.721776 9.478235 8.418227 29 C 10.847223 11.854722 11.711625 10.522563 9.381244 30 C 10.331583 11.439070 11.458920 10.364468 9.134166 31 C 8.977887 10.109270 10.190711 9.148791 7.886799 32 H 7.921942 8.370577 8.103542 7.343484 6.836748 33 H 9.100560 10.064689 10.125884 9.225602 8.169579 34 H 5.105614 6.000595 5.848235 4.732056 3.539010 35 H 6.803213 8.073371 8.403188 7.546737 6.171788 36 H 2.933396 4.253342 5.275200 5.287315 4.290344 37 H 1.085082 2.133177 3.389904 3.874977 3.403886 38 H 2.147316 1.084660 2.159230 3.410275 3.874711 39 H 3.874902 3.410563 2.158458 1.084775 2.148374 40 H 3.397459 3.874267 3.395100 2.142928 1.084210 41 H 8.250027 9.043276 8.667422 7.394088 6.410802 42 H 11.924411 12.920851 12.748773 11.539054 10.419651 43 H 11.063590 12.223229 12.325929 11.277159 10.014211 44 H 7.095393 8.253340 8.566920 7.791148 6.555752 45 H 5.423171 6.523861 6.823899 6.106184 4.916682 46 H 6.444422 7.432687 7.312725 6.155748 4.924564 47 H 6.780454 7.937788 8.093996 7.129203 5.816307 48 H 7.833698 8.937537 8.938879 7.826490 6.543605 26 27 28 29 30 26 C 0.000000 27 C 1.395897 0.000000 28 C 2.410266 1.386698 0.000000 29 C 2.829351 2.430492 1.386348 0.000000 30 C 2.445882 2.787252 2.382929 1.391438 0.000000 31 C 1.396815 2.381020 2.724277 2.396822 1.385614 32 H 5.638343 5.629431 6.453854 7.217124 7.224871 33 H 3.161956 3.683641 4.097114 4.093415 3.619173 34 H 3.196307 3.611662 4.996787 5.879619 5.636289 35 H 2.765130 4.043192 5.001564 5.059140 4.105978 36 H 7.304112 8.314524 9.602586 10.034527 9.221588 37 H 8.339506 9.144090 10.514656 11.165123 10.524974 38 H 10.055889 10.631211 12.016943 12.851221 12.389416 39 H 8.148341 8.179668 9.461991 10.598600 10.582420 40 H 5.896878 6.122208 7.460573 8.472467 8.317434 41 H 2.147456 1.082741 2.148353 3.405880 3.869904 42 H 3.913310 3.407062 2.148926 1.084153 2.164752 43 H 3.413129 3.871171 3.380805 2.164636 1.084450 44 H 2.742793 3.992799 4.932866 4.990471 4.055762 45 H 3.462914 4.491236 5.717387 6.141562 5.436595 46 H 3.322904 3.652592 4.731785 5.436427 5.219639 47 H 4.007877 4.727271 5.638685 5.959011 5.404435 48 H 2.666788 3.193326 3.928124 4.233970 3.844416 31 32 33 34 35 31 C 0.000000 32 H 6.485082 0.000000 33 H 3.115938 4.162833 0.000000 34 H 4.435655 5.024633 4.972476 0.000000 35 H 2.834234 7.123494 4.780685 3.478019 0.000000 36 H 7.862118 8.751127 8.557017 5.222334 5.208111 37 H 9.147712 8.377199 9.276034 5.633456 6.815842 38 H 11.043476 9.123802 10.903735 7.023830 8.941513 39 H 9.444204 7.398381 9.501540 5.021061 8.085229 40 H 7.129721 6.476609 7.584894 2.756179 5.631662 41 H 3.369577 5.289616 4.241359 3.171772 4.522968 42 H 3.390746 8.000024 4.860668 6.933688 6.066158 43 H 2.136394 8.013663 4.123446 6.557601 4.578370 44 H 2.810048 5.155314 2.681250 3.643064 2.559577 45 H 4.108133 4.598727 3.788991 2.556369 3.019975 46 H 4.246184 7.423345 6.257808 2.652499 3.062943 47 H 4.427374 8.599560 6.838024 3.881064 2.513981 48 H 3.062991 7.892006 5.742931 3.747901 2.475569 36 37 38 39 40 36 H 0.000000 37 H 2.315543 0.000000 38 H 4.713815 2.457283 0.000000 39 H 6.300920 4.959713 4.305957 0.000000 40 H 4.761987 4.300794 4.958909 2.472681 0.000000 41 H 8.210072 8.805123 10.088644 7.330694 5.431195 42 H 11.097207 12.248231 13.922694 11.573572 9.490541 43 H 9.735150 11.173907 13.142394 11.547201 9.239002 44 H 6.040998 7.106686 9.060279 8.306282 6.115031 45 H 4.837720 5.524453 7.341753 6.678042 4.606792 46 H 5.805491 6.879238 8.457754 6.382916 4.045903 47 H 5.366964 6.965359 8.866750 7.548446 5.159962 48 H 6.700214 8.112448 9.926512 8.092504 5.706746 41 42 43 44 45 41 H 0.000000 42 H 4.291389 0.000000 43 H 4.953902 2.522708 0.000000 44 H 4.477769 5.990675 4.534785 0.000000 45 H 4.566817 7.200819 6.087835 1.772200 0.000000 46 H 3.493898 6.390813 6.054321 4.767251 4.409258 47 H 4.896827 6.872456 5.983598 4.909026 4.823333 48 H 3.558690 5.130312 4.540156 4.415182 4.738033 46 47 48 46 H 0.000000 47 H 1.775390 0.000000 48 H 1.774725 1.771034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294358 0.0722624 0.0655301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2537172489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000884 -0.000580 0.000766 Rot= 1.000000 0.000014 -0.000009 -0.000031 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796055 A.U. after 8 cycles NFock= 8 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 -0.000104596 -0.000050143 -0.000008702 2 9 0.000015987 -0.000004061 0.000006420 3 9 0.000015050 -0.000007400 0.000000063 4 8 -0.000028324 -0.000091225 0.000170691 5 7 0.000075071 0.000068424 -0.000017274 6 7 0.000001016 -0.000069609 0.000072310 7 7 -0.000009190 0.000064270 -0.000055590 8 7 -0.000040674 -0.000036516 -0.000062118 9 7 0.000056107 0.000002655 0.000041567 10 6 -0.000112493 -0.000053570 -0.000031140 11 6 0.000062832 0.000027120 -0.000014000 12 6 -0.000010852 -0.000032622 0.000027590 13 6 0.000013557 0.000026284 -0.000004607 14 6 -0.000123894 0.000032102 0.000010861 15 6 0.000041871 0.000014416 -0.000008990 16 6 0.000206341 0.000052117 0.000011715 17 6 0.000012630 0.000064823 0.000023206 18 6 -0.000026520 -0.000017909 -0.000023421 19 6 -0.000098636 -0.000017220 -0.000078095 20 6 -0.000047657 0.000003375 0.000023751 21 6 -0.000014356 -0.000001204 0.000033927 22 6 -0.000021177 0.000007053 0.000043927 23 6 0.000028187 0.000013944 0.000013634 24 6 0.000037641 -0.000007886 -0.000032543 25 6 0.000074185 -0.000031078 -0.000018187 26 6 -0.000025198 0.000027952 0.000032433 27 6 -0.000003069 0.000011512 -0.000015141 28 6 0.000024436 -0.000012730 0.000014491 29 6 -0.000056137 0.000019247 0.000012591 30 6 0.000013361 0.000007508 -0.000037794 31 6 0.000029277 -0.000036206 0.000032054 32 1 -0.000010192 -0.000005369 -0.000003435 33 1 0.000001222 0.000005983 0.000018844 34 1 0.000037113 0.000060204 -0.000149135 35 1 -0.000015529 -0.000055019 0.000002068 36 1 0.000013303 0.000013887 0.000011981 37 1 0.000008989 -0.000008847 0.000002897 38 1 -0.000012932 0.000006745 -0.000003336 39 1 -0.000000190 -0.000000147 -0.000010997 40 1 -0.000005774 0.000005643 0.000005554 41 1 0.000008577 -0.000006498 -0.000012969 42 1 0.000000625 0.000002853 -0.000006236 43 1 0.000002915 0.000000376 0.000005206 44 1 0.000008022 -0.000012798 0.000002036 45 1 -0.000012761 0.000007818 -0.000020548 46 1 -0.000009732 -0.000008210 -0.000001801 47 1 0.000004088 0.000016192 0.000001708 48 1 -0.000002517 0.000003768 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206341 RMS 0.000043004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164150 RMS 0.000024691 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= -3.36D-06 DEPred=-3.51D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.2183D-01 4.5630D-02 Trust test= 9.59D-01 RLast= 1.52D-02 DXMaxT set to 7.24D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00252 0.00312 0.00322 0.00681 0.00827 Eigenvalues --- 0.00926 0.01161 0.01272 0.01551 0.01601 Eigenvalues --- 0.01791 0.01864 0.02053 0.02060 0.02067 Eigenvalues --- 0.02130 0.02138 0.02152 0.02173 0.02174 Eigenvalues --- 0.02176 0.02199 0.02204 0.02210 0.02226 Eigenvalues --- 0.02229 0.02236 0.02245 0.02255 0.02260 Eigenvalues --- 0.02349 0.02477 0.02485 0.02558 0.03011 Eigenvalues --- 0.03757 0.04486 0.04738 0.05013 0.05399 Eigenvalues --- 0.05571 0.05609 0.05788 0.05917 0.06143 Eigenvalues --- 0.06907 0.08172 0.08467 0.09602 0.12722 Eigenvalues --- 0.15572 0.15730 0.15946 0.15981 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16021 0.16127 0.16897 0.18173 Eigenvalues --- 0.18908 0.19458 0.21040 0.21942 0.22038 Eigenvalues --- 0.22384 0.22881 0.23239 0.23367 0.23632 Eigenvalues --- 0.23970 0.24183 0.24614 0.24952 0.24986 Eigenvalues --- 0.25009 0.25039 0.25145 0.25759 0.25936 Eigenvalues --- 0.27384 0.27491 0.29086 0.29950 0.30011 Eigenvalues --- 0.30726 0.32400 0.33326 0.34391 0.34442 Eigenvalues --- 0.34527 0.34589 0.34639 0.34793 0.35327 Eigenvalues --- 0.35414 0.35421 0.35449 0.35485 0.35491 Eigenvalues --- 0.35668 0.35798 0.35845 0.35937 0.36082 Eigenvalues --- 0.38718 0.39132 0.40911 0.41623 0.42340 Eigenvalues --- 0.42859 0.43006 0.45365 0.45687 0.46516 Eigenvalues --- 0.46615 0.46766 0.46876 0.47334 0.47650 Eigenvalues --- 0.47771 0.48008 0.48546 0.50693 0.52063 Eigenvalues --- 0.52437 0.53957 0.54290 0.56691 0.59236 Eigenvalues --- 0.63116 0.63581 1.25914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.36376881D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21974 -0.07016 0.45193 -0.20405 -0.32163 RFO-DIIS coefs: 0.05069 -0.02600 -0.05593 -0.03433 -0.01024 Iteration 1 RMS(Cart)= 0.00191700 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00008 -0.00015 0.00032 0.00018 3.28343 R2 3.24062 0.00001 0.00000 0.00001 0.00001 3.24064 R3 2.56014 -0.00001 0.00010 -0.00005 0.00005 2.56019 R4 2.54041 0.00001 -0.00013 0.00004 -0.00009 2.54032 R5 2.65236 0.00003 -0.00009 0.00006 -0.00003 2.65233 R6 1.84777 -0.00016 -0.00003 -0.00030 -0.00033 1.84744 R7 2.55192 -0.00003 -0.00005 -0.00006 -0.00011 2.55181 R8 2.54345 0.00004 0.00011 0.00008 0.00019 2.54364 R9 2.73226 0.00002 -0.00010 0.00013 0.00003 2.73229 R10 2.49781 -0.00003 0.00003 -0.00006 -0.00003 2.49778 R11 2.56648 0.00005 -0.00003 0.00012 0.00008 2.56656 R12 2.49827 -0.00006 -0.00007 -0.00010 -0.00018 2.49810 R13 2.46597 -0.00005 0.00005 -0.00007 -0.00001 2.46595 R14 2.60513 0.00002 -0.00008 0.00010 0.00002 2.60515 R15 2.19790 0.00006 -0.00002 0.00007 0.00005 2.19795 R16 2.04448 -0.00001 -0.00000 -0.00004 -0.00004 2.04444 R17 2.04293 -0.00001 0.00001 -0.00006 -0.00004 2.04289 R18 2.93714 -0.00001 0.00008 0.00001 0.00009 2.93722 R19 2.06206 -0.00001 0.00001 -0.00008 -0.00007 2.06199 R20 2.06233 -0.00002 0.00005 -0.00012 -0.00007 2.06226 R21 2.95932 0.00002 0.00007 0.00016 0.00024 2.95956 R22 2.88196 -0.00003 0.00022 -0.00011 0.00011 2.88207 R23 2.89977 -0.00001 0.00003 -0.00005 -0.00002 2.89975 R24 2.84284 -0.00003 -0.00008 0.00002 -0.00005 2.84279 R25 2.06642 -0.00002 0.00001 -0.00011 -0.00010 2.06632 R26 2.06442 -0.00000 0.00001 -0.00000 0.00000 2.06442 R27 2.06553 -0.00001 -0.00001 -0.00007 -0.00008 2.06545 R28 2.06490 0.00001 -0.00001 0.00005 0.00004 2.06494 R29 2.59244 0.00000 0.00005 -0.00002 0.00003 2.59247 R30 2.04199 0.00000 -0.00000 0.00001 0.00001 2.04201 R31 2.77689 0.00003 -0.00001 0.00009 0.00008 2.77696 R32 2.70086 -0.00004 0.00002 -0.00018 -0.00016 2.70070 R33 2.65144 0.00004 0.00000 0.00015 0.00015 2.65159 R34 2.65019 0.00007 -0.00003 0.00027 0.00024 2.65043 R35 2.61768 -0.00001 -0.00003 -0.00006 -0.00009 2.61759 R36 2.05051 -0.00001 0.00001 -0.00004 -0.00003 2.05048 R37 2.65079 0.00004 0.00002 0.00018 0.00020 2.65100 R38 2.04971 -0.00000 0.00001 0.00000 0.00002 2.04973 R39 2.64895 0.00003 -0.00002 0.00012 0.00010 2.64906 R40 2.61960 -0.00002 -0.00001 -0.00008 -0.00009 2.61951 R41 2.04993 0.00000 0.00002 0.00003 0.00004 2.04997 R42 2.04886 -0.00001 -0.00000 -0.00002 -0.00002 2.04884 R43 2.63786 0.00002 -0.00002 0.00006 0.00005 2.63791 R44 2.63960 -0.00005 0.00004 -0.00013 -0.00009 2.63951 R45 2.62048 -0.00000 0.00005 0.00001 0.00006 2.62054 R46 2.04608 0.00000 -0.00001 0.00003 0.00001 2.04610 R47 2.61982 0.00004 -0.00001 0.00012 0.00011 2.61992 R48 2.62944 -0.00003 0.00001 -0.00008 -0.00008 2.62936 R49 2.04875 0.00001 0.00000 0.00003 0.00003 2.04878 R50 2.61843 0.00002 -0.00005 0.00005 0.00000 2.61843 R51 2.04931 -0.00000 0.00001 -0.00002 -0.00001 2.04930 A1 1.56429 -0.00002 -0.00001 -0.00002 -0.00003 1.56426 A2 1.85664 0.00002 0.00055 -0.00022 0.00033 1.85696 A3 1.91326 0.00005 -0.00008 0.00025 0.00018 1.91344 A4 2.11127 -0.00008 0.00028 -0.00048 -0.00020 2.11107 A5 2.25824 0.00003 -0.00016 0.00021 0.00005 2.25829 A6 1.78769 -0.00009 0.00011 -0.00042 -0.00031 1.78738 A7 1.78497 -0.00006 0.00009 -0.00029 -0.00020 1.78477 A8 1.96097 -0.00001 -0.00009 -0.00005 -0.00013 1.96083 A9 2.01032 0.00009 -0.00011 0.00045 0.00034 2.01066 A10 2.12148 -0.00005 0.00003 -0.00026 -0.00023 2.12125 A11 2.15136 -0.00004 0.00008 -0.00019 -0.00011 2.15125 A12 1.92853 0.00000 -0.00001 0.00001 -0.00000 1.92853 A13 2.14615 -0.00000 0.00001 -0.00004 -0.00003 2.14612 A14 2.20845 -0.00000 0.00001 0.00002 0.00004 2.20849 A15 1.96929 -0.00001 0.00014 -0.00008 0.00006 1.96935 A16 1.89832 0.00000 -0.00011 0.00025 0.00014 1.89845 A17 1.85796 0.00001 0.00020 0.00003 0.00023 1.85820 A18 1.92868 0.00001 -0.00018 0.00011 -0.00007 1.92861 A19 1.91193 -0.00001 -0.00001 -0.00015 -0.00017 1.91176 A20 1.89512 -0.00000 -0.00004 -0.00016 -0.00020 1.89492 A21 1.91760 0.00001 0.00003 0.00010 0.00013 1.91773 A22 1.92610 -0.00002 0.00006 -0.00018 -0.00013 1.92597 A23 1.87182 0.00001 0.00012 0.00002 0.00014 1.87196 A24 1.90678 0.00000 -0.00005 0.00008 0.00003 1.90681 A25 1.91512 -0.00001 -0.00003 -0.00007 -0.00010 1.91502 A26 1.92624 0.00001 -0.00011 0.00005 -0.00007 1.92617 A27 1.94733 -0.00002 0.00005 -0.00037 -0.00032 1.94702 A28 1.92888 -0.00006 0.00001 -0.00048 -0.00047 1.92840 A29 1.88363 0.00005 -0.00008 0.00065 0.00057 1.88420 A30 1.91033 0.00006 -0.00010 0.00039 0.00029 1.91062 A31 1.90226 -0.00002 0.00009 -0.00017 -0.00009 1.90217 A32 1.89019 -0.00000 0.00004 -0.00001 0.00003 1.89022 A33 1.92423 0.00002 -0.00007 0.00013 0.00006 1.92429 A34 1.92629 -0.00002 0.00004 -0.00018 -0.00013 1.92616 A35 1.93108 -0.00000 0.00004 -0.00000 0.00004 1.93112 A36 1.89637 -0.00000 -0.00001 0.00001 0.00001 1.89638 A37 1.89575 -0.00000 -0.00006 0.00008 0.00002 1.89577 A38 1.88923 0.00000 0.00005 -0.00004 0.00000 1.88923 A39 1.98176 0.00002 0.00009 -0.00002 0.00007 1.98183 A40 2.14327 -0.00005 0.00031 -0.00026 0.00005 2.14332 A41 2.15784 0.00004 -0.00039 0.00027 -0.00012 2.15772 A42 1.92812 0.00000 -0.00004 -0.00001 -0.00005 1.92807 A43 2.10576 0.00001 -0.00006 0.00009 0.00003 2.10579 A44 2.24904 -0.00001 0.00010 -0.00010 -0.00000 2.24904 A45 1.98955 0.00001 0.00006 0.00010 0.00015 1.98970 A46 2.08871 0.00000 -0.00008 0.00001 -0.00007 2.08863 A47 2.20483 -0.00001 0.00002 -0.00010 -0.00007 2.20476 A48 2.11521 0.00001 0.00002 -0.00000 0.00002 2.11523 A49 2.09361 -0.00002 -0.00002 -0.00009 -0.00011 2.09350 A50 2.07437 0.00001 -0.00001 0.00009 0.00008 2.07445 A51 2.10891 -0.00001 0.00001 -0.00006 -0.00005 2.10886 A52 2.09839 0.00001 -0.00001 0.00012 0.00011 2.09850 A53 2.07573 -0.00001 0.00000 -0.00006 -0.00006 2.07567 A54 2.09057 -0.00001 0.00002 -0.00011 -0.00009 2.09049 A55 2.09946 -0.00001 0.00004 -0.00012 -0.00008 2.09938 A56 2.09311 0.00002 -0.00006 0.00023 0.00017 2.09328 A57 2.09417 -0.00001 0.00001 -0.00009 -0.00009 2.09408 A58 2.09588 -0.00002 0.00006 -0.00016 -0.00011 2.09577 A59 2.09313 0.00003 -0.00006 0.00026 0.00019 2.09332 A60 2.09051 -0.00003 0.00006 -0.00019 -0.00014 2.09038 A61 2.09313 0.00002 -0.00006 0.00022 0.00016 2.09328 A62 2.09954 0.00000 -0.00000 -0.00002 -0.00002 2.09952 A63 2.10883 0.00000 -0.00002 0.00002 -0.00000 2.10882 A64 2.08299 -0.00001 -0.00001 0.00001 -0.00000 2.08299 A65 2.09133 0.00000 0.00003 -0.00002 0.00000 2.09134 A66 2.09965 0.00005 -0.00005 0.00023 0.00018 2.09983 A67 2.14164 -0.00004 0.00008 -0.00018 -0.00010 2.14153 A68 2.04182 -0.00001 -0.00003 -0.00004 -0.00007 2.04175 A69 2.09506 0.00000 0.00004 0.00001 0.00004 2.09511 A70 2.08651 0.00002 -0.00011 0.00010 -0.00001 2.08650 A71 2.10161 -0.00002 0.00007 -0.00011 -0.00004 2.10158 A72 2.07001 -0.00001 0.00006 -0.00004 0.00002 2.07003 A73 2.07621 0.00002 -0.00001 0.00008 0.00007 2.07628 A74 2.13696 -0.00001 -0.00005 -0.00004 -0.00009 2.13687 A75 2.06215 -0.00000 0.00004 0.00002 0.00006 2.06221 A76 2.10114 0.00000 -0.00007 -0.00000 -0.00008 2.10106 A77 2.11990 0.00000 0.00003 -0.00002 0.00001 2.11991 A78 2.08268 -0.00001 -0.00001 -0.00005 -0.00007 2.08261 A79 2.11928 0.00001 0.00002 0.00003 0.00005 2.11934 A80 2.08123 0.00000 -0.00001 0.00003 0.00001 2.08124 A81 2.08333 -0.00003 0.00004 -0.00014 -0.00009 2.08323 A82 2.05215 0.00001 -0.00006 0.00004 -0.00003 2.05213 A83 2.14770 0.00002 0.00002 0.00010 0.00012 2.14782 A84 3.14114 -0.00000 0.00061 -0.00047 0.00014 3.14129 A85 3.14321 -0.00006 0.00082 -0.00208 -0.00126 3.14195 D1 0.00000 0.00005 -0.00065 0.00204 0.00138 0.00139 D2 3.11528 0.00004 -0.00014 0.00179 0.00165 3.11693 D3 0.00769 -0.00005 0.00045 -0.00189 -0.00144 0.00625 D4 -3.11117 -0.00002 0.00041 -0.00108 -0.00067 -3.11184 D5 1.27250 0.00001 0.00011 0.00027 0.00038 1.27288 D6 -0.83119 0.00001 0.00013 0.00023 0.00035 -0.83084 D7 -2.93006 0.00000 0.00016 0.00026 0.00042 -2.92964 D8 0.00185 -0.00000 -0.00013 -0.00007 -0.00020 0.00165 D9 3.11559 -0.00001 0.00095 -0.00045 0.00051 3.11610 D10 -0.00272 -0.00000 0.00032 -0.00001 0.00032 -0.00240 D11 -3.13384 0.00001 -0.00025 0.00043 0.00018 -3.13366 D12 -3.11342 0.00000 -0.00089 0.00043 -0.00046 -3.11388 D13 0.03864 0.00001 -0.00146 0.00087 -0.00060 0.03805 D14 -1.56400 0.00001 0.00142 0.00065 0.00207 -1.56193 D15 2.57265 0.00001 0.00163 0.00038 0.00202 2.57467 D16 0.53368 0.00001 0.00163 0.00043 0.00206 0.53573 D17 1.54365 0.00001 0.00275 0.00018 0.00294 1.54659 D18 -0.60288 0.00001 0.00296 -0.00008 0.00288 -0.60000 D19 -2.64186 0.00001 0.00295 -0.00004 0.00292 -2.63894 D20 -0.00045 0.00001 -0.00010 0.00012 0.00003 -0.00042 D21 3.13363 0.00000 0.00014 0.00003 0.00017 3.13380 D22 -0.00111 -0.00001 0.00028 -0.00013 0.00015 -0.00096 D23 -3.13505 -0.00000 0.00004 -0.00003 0.00001 -3.13504 D24 0.00225 0.00000 -0.00035 0.00007 -0.00027 0.00197 D25 3.13291 -0.00001 0.00025 -0.00038 -0.00014 3.13277 D26 -0.00776 -0.00004 0.00067 -0.00158 -0.00092 -0.00868 D27 -3.12279 -0.00003 0.00014 -0.00133 -0.00119 -3.12398 D28 0.01404 -0.00000 -0.00031 0.00008 -0.00023 0.01381 D29 3.14125 0.00001 -0.00047 0.00066 0.00019 3.14144 D30 0.92199 0.00001 0.00056 -0.00044 0.00012 0.92211 D31 3.03732 -0.00000 0.00061 -0.00055 0.00006 3.03738 D32 -1.13191 0.00000 0.00042 -0.00049 -0.00007 -1.13198 D33 3.05152 0.00001 0.00039 -0.00009 0.00029 3.05181 D34 -1.11633 -0.00000 0.00044 -0.00021 0.00023 -1.11610 D35 0.99761 0.00000 0.00025 -0.00014 0.00010 0.99772 D36 -1.14442 0.00000 0.00022 -0.00032 -0.00010 -1.14452 D37 0.97091 -0.00001 0.00028 -0.00044 -0.00016 0.97075 D38 3.08486 -0.00000 0.00009 -0.00037 -0.00029 3.08457 D39 -1.05670 -0.00001 0.00035 0.00018 0.00053 -1.05617 D40 1.07312 0.00001 0.00026 0.00009 0.00035 1.07347 D41 3.13706 0.00000 0.00026 0.00020 0.00046 3.13752 D42 3.11632 -0.00002 0.00031 0.00012 0.00044 3.11676 D43 -1.03704 0.00000 0.00023 0.00003 0.00026 -1.03678 D44 1.02690 -0.00000 0.00023 0.00014 0.00037 1.02727 D45 1.00915 -0.00000 0.00046 0.00013 0.00058 1.00973 D46 3.13897 0.00001 0.00037 0.00003 0.00040 3.13937 D47 -1.08027 0.00001 0.00037 0.00014 0.00051 -1.07976 D48 -0.01210 -0.00000 -0.00048 0.00034 -0.00014 -0.01223 D49 -3.13960 -0.00000 -0.00064 -0.00011 -0.00075 -3.14035 D50 2.07013 0.00001 -0.00040 0.00044 0.00004 2.07017 D51 -1.05738 0.00000 -0.00056 -0.00001 -0.00057 -1.05795 D52 -2.11087 0.00001 -0.00055 0.00052 -0.00003 -2.11090 D53 1.04481 0.00000 -0.00071 0.00007 -0.00064 1.04416 D54 1.00665 -0.00002 -0.00032 0.00068 0.00036 1.00702 D55 3.10178 -0.00002 -0.00034 0.00066 0.00032 3.10210 D56 -1.09077 -0.00003 -0.00023 0.00049 0.00026 -1.09051 D57 -1.13382 0.00003 -0.00029 0.00126 0.00097 -1.13285 D58 0.96131 0.00002 -0.00032 0.00125 0.00093 0.96224 D59 3.05194 0.00002 -0.00020 0.00108 0.00087 3.05281 D60 3.08504 0.00001 -0.00033 0.00115 0.00082 3.08586 D61 -1.10302 0.00001 -0.00035 0.00113 0.00078 -1.10224 D62 0.98761 0.00000 -0.00024 0.00096 0.00072 0.98834 D63 2.36782 0.00001 -0.00213 -0.00022 -0.00235 2.36546 D64 -0.80275 0.00000 -0.00156 -0.00049 -0.00205 -0.80480 D65 -1.76394 -0.00001 -0.00213 -0.00074 -0.00287 -1.76681 D66 1.34868 -0.00002 -0.00156 -0.00102 -0.00257 1.34611 D67 0.30788 -0.00001 -0.00206 -0.00073 -0.00279 0.30509 D68 -2.86268 -0.00002 -0.00149 -0.00101 -0.00249 -2.86517 D69 -0.01375 0.00004 -0.00018 0.00144 0.00126 -0.01249 D70 -3.13984 0.00003 -0.00002 0.00083 0.00081 -3.13903 D71 3.10273 0.00001 -0.00015 0.00056 0.00041 3.10314 D72 -0.02335 0.00000 0.00002 -0.00006 -0.00004 -0.02339 D73 2.86408 0.00000 0.00075 0.00036 0.00112 2.86519 D74 -0.27887 0.00001 0.00066 0.00055 0.00121 -0.27766 D75 -0.29383 0.00001 0.00058 0.00102 0.00160 -0.29223 D76 2.84642 0.00002 0.00049 0.00120 0.00169 2.84811 D77 3.12986 0.00000 -0.00010 0.00007 -0.00002 3.12983 D78 -0.03090 0.00000 -0.00007 0.00020 0.00013 -0.03077 D79 -0.01040 -0.00000 -0.00000 -0.00011 -0.00012 -0.01052 D80 3.11203 0.00000 0.00003 0.00001 0.00004 3.11207 D81 -3.13304 -0.00000 0.00009 -0.00010 -0.00001 -3.13305 D82 -0.00001 0.00000 0.00009 -0.00005 0.00005 0.00004 D83 0.00723 0.00000 -0.00000 0.00009 0.00008 0.00731 D84 3.14026 0.00000 0.00000 0.00014 0.00014 3.14040 D85 0.00641 -0.00000 0.00001 0.00004 0.00004 0.00645 D86 3.13837 0.00000 0.00003 0.00009 0.00012 3.13849 D87 -3.11627 -0.00000 -0.00002 -0.00009 -0.00011 -3.11638 D88 0.01569 -0.00000 0.00000 -0.00004 -0.00003 0.01566 D89 3.13897 0.00000 0.00003 0.00011 0.00013 3.13910 D90 0.00087 0.00000 -0.00001 0.00007 0.00006 0.00093 D91 0.00698 0.00000 0.00000 0.00006 0.00006 0.00703 D92 -3.13113 0.00000 -0.00003 0.00002 -0.00001 -3.13114 D93 3.14110 -0.00000 -0.00003 -0.00013 -0.00016 3.14093 D94 0.00311 -0.00000 -0.00005 -0.00005 -0.00010 0.00301 D95 -0.00399 -0.00000 0.00000 -0.00009 -0.00009 -0.00408 D96 3.14121 -0.00000 -0.00002 -0.00001 -0.00003 3.14118 D97 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D98 -3.13312 -0.00000 0.00000 -0.00004 -0.00004 -3.13316 D99 3.13784 -0.00000 0.00002 -0.00007 -0.00005 3.13780 D100 0.00485 -0.00000 0.00002 -0.00012 -0.00010 0.00475 D101 -3.12815 -0.00000 -0.00011 -0.00025 -0.00036 -3.12851 D102 0.01307 0.00000 -0.00020 -0.00006 -0.00026 0.01281 D103 0.00014 -0.00000 0.00004 0.00018 0.00022 0.00036 D104 3.14136 0.00000 -0.00005 0.00036 0.00032 -3.14150 D105 -0.01101 0.00001 0.00012 0.00046 0.00058 -0.01043 D106 3.12843 0.00000 0.00009 0.00022 0.00031 3.12874 D107 -3.13895 0.00000 -0.00003 0.00002 -0.00001 -3.13897 D108 0.00049 0.00000 -0.00007 -0.00022 -0.00029 0.00020 D109 3.14099 0.00000 0.00001 -0.00003 -0.00002 3.14098 D110 -0.00060 -0.00000 0.00002 -0.00008 -0.00006 -0.00066 D111 -0.00023 -0.00000 0.00010 -0.00021 -0.00012 -0.00034 D112 3.14136 -0.00000 0.00010 -0.00026 -0.00016 3.14120 D113 -3.14116 0.00000 -0.00005 -0.00005 -0.00010 -3.14125 D114 0.00031 -0.00000 -0.00001 -0.00003 -0.00004 0.00028 D115 0.00044 0.00000 -0.00005 -0.00000 -0.00005 0.00039 D116 -3.14127 0.00000 -0.00001 0.00002 0.00000 -3.14127 D117 0.00018 -0.00000 0.00003 -0.00003 -0.00001 0.00017 D118 -3.14069 -0.00000 0.00005 -0.00004 0.00001 -3.14068 D119 -3.14129 -0.00000 -0.00001 -0.00005 -0.00006 -3.14136 D120 0.00103 -0.00000 0.00001 -0.00006 -0.00005 0.00098 D121 3.13882 -0.00000 0.00000 -0.00009 -0.00009 3.13874 D122 -0.00065 0.00000 0.00003 0.00015 0.00018 -0.00047 D123 -0.00348 -0.00000 -0.00002 -0.00008 -0.00010 -0.00358 D124 3.14023 0.00000 0.00001 0.00016 0.00017 3.14039 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.013505 0.000006 NO RMS Displacement 0.001917 0.000004 NO Predicted change in Energy=-6.741038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967170 7.972622 6.694938 2 9 0 -1.999012 10.815103 2.790574 3 9 0 2.385886 9.353795 -0.046074 4 8 0 1.083158 8.428357 4.474822 5 7 0 1.112977 11.208570 5.094577 6 7 0 2.118925 10.934887 5.952852 7 7 0 2.694169 12.635197 4.574972 8 7 0 -0.488875 7.380891 6.491073 9 7 0 3.767680 4.208611 11.975455 10 6 0 3.039937 11.815230 5.600992 11 6 0 1.473591 12.219986 4.282908 12 6 0 -0.110278 10.437955 5.112470 13 6 0 -0.054375 9.195797 4.179838 14 6 0 -1.352980 8.342921 4.377317 15 6 0 -1.368975 7.118031 3.453186 16 6 0 -1.475338 7.893493 5.807729 17 6 0 -2.184589 7.273490 8.051242 18 6 0 -0.863999 7.030115 7.770423 19 6 0 2.982770 4.689402 11.264423 20 6 0 0.124461 6.436110 8.681220 21 6 0 -0.108859 6.369005 10.063218 22 6 0 0.822061 5.794954 10.913246 23 6 0 2.017883 5.279886 10.391046 24 6 0 2.266624 5.348842 9.013196 25 6 0 1.325952 5.922223 8.171836 26 6 0 0.068394 9.647201 2.728226 27 6 0 1.184951 9.288746 1.970989 28 6 0 1.298220 9.715264 0.656353 29 6 0 0.332660 10.498559 0.042953 30 6 0 -0.786004 10.863273 0.785623 31 6 0 -0.897058 10.436661 2.099244 32 1 0 3.993473 11.870384 6.109101 33 1 0 0.824420 12.618758 3.515948 34 1 0 0.904045 7.986155 5.328125 35 1 0 -2.211959 8.977302 4.142049 36 1 0 -2.734969 7.063508 8.957139 37 1 0 -1.018437 6.784327 10.484574 38 1 0 0.633922 5.750341 11.980542 39 1 0 3.191514 4.950878 8.609474 40 1 0 1.513950 5.968947 7.105084 41 1 0 1.958995 8.677298 2.417454 42 1 0 0.455060 10.813159 -0.987322 43 1 0 -1.573817 11.473952 0.358489 44 1 0 -0.939718 11.089213 4.832248 45 1 0 -0.256390 10.113445 6.144109 46 1 0 -0.487656 6.497784 3.632093 47 1 0 -2.262921 6.516042 3.635117 48 1 0 -1.371660 7.426341 2.404865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925554 0.000000 3 F 8.718032 5.423037 0.000000 4 O 4.641311 4.246530 4.795001 0.000000 5 N 5.447946 3.892007 5.611308 2.848608 0.000000 6 N 5.932459 5.193434 6.209527 3.088702 1.350359 7 N 7.634437 5.340672 5.675976 4.505873 2.192128 8 N 2.556102 5.269537 7.408838 2.762922 4.378042 9 N 9.349324 12.698918 13.149123 9.015122 10.168253 10 C 7.214408 5.855742 6.194821 4.070400 2.082707 11 C 6.601390 4.032336 5.271377 3.816506 1.346035 12 C 4.091932 3.016746 5.832394 2.422678 1.445863 13 C 4.038101 2.886836 4.882435 1.403553 2.500143 14 C 2.848525 3.007790 5.879403 2.439585 3.848032 15 C 3.713961 3.808457 5.598432 2.962035 5.058336 16 C 1.737517 4.232407 7.162997 2.934045 4.265876 17 C 1.714870 6.344453 9.528034 4.980227 5.924581 18 C 2.543289 6.357144 8.778317 4.075228 5.341167 19 C 8.189110 11.582249 12.249088 7.980414 9.168570 20 C 3.983010 7.640971 9.475895 4.752045 6.051244 21 C 4.699664 8.731083 10.831920 6.073879 7.042845 22 C 6.074096 9.956815 11.628310 6.961056 7.952910 23 C 6.764821 10.224542 11.210068 6.766705 8.001297 24 C 6.296915 9.316474 9.905767 5.610779 7.143031 25 C 4.981593 7.997102 8.968455 4.472983 6.120486 26 C 5.268175 2.375301 3.626788 2.359220 3.021365 27 C 6.425573 3.624791 2.348408 2.649492 3.667111 28 C 7.595713 4.078761 1.344277 4.035230 4.686375 29 C 7.843350 3.617502 2.352477 4.948782 5.160612 30 C 6.930609 2.343829 3.609867 4.799246 4.721487 31 C 5.610460 1.354792 4.068502 3.687534 3.688916 32 H 7.999144 6.930809 6.841325 4.794617 3.124822 33 H 6.787393 3.427989 5.078008 4.306488 2.136343 34 H 4.105444 4.782244 5.740061 0.977625 3.237616 35 H 2.845517 2.291145 6.230755 3.357063 4.115952 36 H 2.449074 7.255524 10.607847 6.044177 6.848914 37 H 4.423907 8.741071 11.361607 6.575459 7.291702 38 H 6.770821 10.818488 12.676504 7.981819 8.799903 39 H 7.122203 9.756551 9.744394 5.799429 7.472184 40 H 4.925787 7.378424 7.959681 3.626646 5.626417 41 H 6.562053 4.513895 2.590145 2.249850 3.780221 42 H 8.876791 4.504994 2.596880 5.993063 6.130147 43 H 7.372335 2.555369 4.509765 5.768826 5.451588 44 H 4.158523 2.316393 6.153807 3.361537 2.072828 45 H 3.497837 3.843860 6.773260 2.724046 2.043522 46 H 4.207631 4.650979 5.472015 2.627691 5.185788 47 H 3.461228 4.389172 6.573843 3.944401 5.962091 48 H 4.609642 3.467860 4.882759 3.363761 5.264335 6 7 8 9 10 6 N 0.000000 7 N 2.262855 0.000000 8 N 4.440855 6.435133 0.000000 9 N 9.177850 11.266185 7.632829 0.000000 10 C 1.321768 1.358167 5.736560 9.951082 0.000000 11 C 2.203780 1.321935 5.669577 11.341087 2.086770 12 C 2.433625 3.603013 3.374837 10.047082 3.472664 13 C 3.300189 4.420419 2.970603 10.012581 4.296031 14 C 4.610284 5.902721 2.477931 10.052133 5.731669 15 C 5.743010 6.943102 3.173709 10.367209 6.790821 16 C 4.710612 6.433369 1.304925 8.894293 5.984185 17 C 6.027379 8.039567 2.306753 7.760312 7.343486 18 C 5.239145 7.368067 1.378586 6.862626 6.545568 19 C 8.244095 10.390751 6.487011 1.163104 9.102480 20 C 5.626800 7.867233 2.462831 5.393216 6.850017 21 C 6.534938 8.788798 3.732096 4.832340 7.712829 22 C 7.259909 9.511437 4.877434 3.510192 8.329630 23 C 7.189355 9.401313 5.089976 2.592252 8.167003 24 C 6.371139 8.542341 4.252423 3.511165 7.352232 25 C 5.538908 7.737795 2.871633 4.833841 6.653909 26 C 4.032496 4.385578 4.427835 11.347873 4.667248 27 C 4.408778 4.500800 5.183895 11.513801 4.795938 28 C 5.496720 5.082347 6.533525 12.827452 5.647379 29 C 6.189348 5.539056 7.209232 13.919318 6.320979 30 C 5.928237 5.441552 6.690846 13.792495 6.223490 31 C 4.918809 4.884640 5.365865 12.573303 5.446340 32 H 2.100833 2.150972 6.355540 9.652350 1.081872 33 H 3.232594 2.148898 6.165335 12.286440 3.146678 34 H 3.249806 5.038390 1.912856 8.164389 4.392984 35 H 5.086030 6.134958 3.321966 10.948002 6.145304 36 H 6.897362 8.928754 3.350694 7.716548 8.197080 37 H 6.899760 9.107114 4.072392 5.635952 8.101219 38 H 8.088128 10.319319 5.835550 3.492477 9.125264 39 H 6.634490 8.693291 4.892632 3.494675 7.496217 40 H 5.133634 7.227259 2.526243 5.647884 6.226552 41 H 4.197776 4.567311 4.926166 10.704947 4.598910 42 H 7.137877 6.266782 8.282383 14.920694 7.147841 43 H 6.724866 6.110886 7.452438 14.706144 6.991926 44 H 3.261114 3.957448 4.087372 10.978510 4.117732 45 H 2.520608 4.186553 2.764287 9.223058 3.749242 46 H 5.645181 6.977168 2.992265 9.641571 6.678002 47 H 6.640683 7.930961 3.471554 10.547684 7.750249 48 H 6.089523 6.955035 4.180726 11.329731 6.995696 11 12 13 14 15 11 C 0.000000 12 C 2.524371 0.000000 13 C 3.389841 1.554312 0.000000 14 C 4.798964 2.544391 1.566132 0.000000 15 C 5.899031 3.919112 2.563846 1.534480 0.000000 16 C 5.453421 2.970027 2.522926 1.504338 2.481235 17 C 7.214599 4.790927 4.818801 3.915734 4.672420 18 C 6.675466 4.387047 4.270593 3.670930 4.347558 19 C 10.379252 8.969913 8.928785 8.920715 9.265601 20 C 7.390435 5.367108 5.283020 4.933795 5.479754 21 C 8.375566 6.408296 6.527471 6.146027 6.770632 22 C 9.255642 7.488372 7.594252 7.344474 7.886931 23 C 9.261242 7.681023 7.629399 7.543861 7.936214 24 C 8.379566 6.838450 6.599049 6.599803 6.874687 25 C 7.403200 5.640418 5.343935 5.237827 5.564014 26 C 3.318259 2.518301 1.525128 2.537903 2.998049 27 C 3.744389 3.587089 2.534479 3.622995 3.664895 28 C 4.410928 4.728967 3.809764 4.770509 4.656374 29 C 4.716170 5.089192 4.354400 5.125902 5.094430 30 C 4.379206 4.399898 3.851811 4.424240 4.634931 31 C 3.683560 3.114251 2.564903 3.127496 3.615130 32 H 3.131614 4.459361 5.221164 6.635257 7.641636 33 H 1.081050 2.859798 3.595788 4.875019 5.922239 34 H 4.397975 2.662083 1.923634 2.474970 3.071751 35 H 4.911020 2.737204 2.168948 1.093451 2.154540 36 H 8.133246 5.749554 5.878337 4.951925 5.671191 37 H 8.614943 6.559973 6.818673 6.311871 7.048025 38 H 10.090338 8.348532 8.555461 8.275161 8.865550 39 H 8.631938 7.296498 6.940952 7.075982 7.216781 40 H 6.858702 5.155644 4.629176 4.614732 4.792496 41 H 4.033134 3.826868 2.725527 3.862907 3.818303 42 H 5.549045 6.137414 5.438283 6.176604 6.057985 43 H 5.024373 5.080903 4.701212 5.099324 5.347256 44 H 2.721118 1.091160 2.189634 2.814226 4.225679 45 H 3.300670 1.091299 2.177441 2.731084 4.177489 46 H 6.083884 4.225977 2.786939 2.169948 1.092446 47 H 6.849536 4.711459 3.515037 2.171714 1.092991 48 H 5.882307 4.241702 2.831385 2.175094 1.092720 16 17 18 19 20 16 C 0.000000 17 C 2.433268 0.000000 18 C 2.229647 1.371877 0.000000 19 C 7.740571 6.610873 5.699527 0.000000 20 C 3.597259 2.535703 1.469506 4.230113 0.000000 21 C 4.722342 3.028992 2.502841 3.717813 1.403160 22 C 5.978981 4.406482 3.774356 2.452394 2.424803 23 C 6.327743 5.206718 4.270388 1.429148 2.800966 24 C 5.545497 4.943978 3.764567 2.452703 2.425123 25 C 4.161987 3.763557 2.486854 3.718735 1.402545 26 C 3.865480 6.248594 5.756930 10.292717 6.764051 27 C 4.872827 7.237716 6.552331 10.523975 7.368132 28 C 6.127653 8.530919 7.905390 11.858673 8.748088 29 C 6.579351 8.992792 8.554290 12.910878 9.548115 30 C 5.875059 8.223855 7.967848 12.732855 9.097756 31 C 4.533759 6.862191 6.615732 11.492805 7.769834 32 H 6.768632 7.941775 7.055723 8.897492 7.149573 33 H 5.733173 7.628559 7.223866 11.294779 8.086724 34 H 2.429006 4.178865 3.163038 7.101360 3.775399 35 H 2.119373 4.264447 4.332854 9.803036 5.702682 36 H 3.492039 1.080584 2.215838 6.607002 2.940425 37 H 4.828239 2.742316 2.729630 4.583289 2.163229 38 H 6.866273 5.069851 4.648301 2.674978 3.408131 39 H 6.187751 5.882910 4.634050 2.675948 3.408500 40 H 3.784554 4.034382 2.687638 4.592904 2.152470 41 H 4.889065 7.132989 6.271904 9.758089 6.900957 42 H 7.643533 10.059455 9.630650 13.928208 10.618312 43 H 6.521012 8.786089 8.671118 13.628353 9.875821 44 H 3.383944 5.145033 5.011475 9.885159 6.131756 45 H 2.554833 3.926888 3.538503 8.132036 4.483834 46 H 2.767112 4.796893 4.189366 8.577096 5.086470 47 H 2.690335 4.481297 4.395681 9.437171 5.582933 48 H 3.436344 5.706644 5.404065 10.244201 6.527753 21 22 23 24 25 21 C 0.000000 22 C 1.385170 0.000000 23 C 2.411781 1.402847 0.000000 24 C 2.790376 2.428162 1.401820 0.000000 25 C 2.415703 2.790239 2.411692 1.386187 0.000000 26 C 8.036174 9.077575 9.032871 7.925209 6.714894 27 C 8.699598 9.607405 9.362805 8.141593 7.057185 28 C 10.082976 10.990878 10.721695 9.478410 8.418456 29 C 10.846836 11.854395 11.711429 10.522597 9.381270 30 C 10.331056 11.438640 11.458628 10.364383 9.134028 31 C 8.977303 10.108781 10.190349 9.148634 7.886590 32 H 7.920186 8.369499 8.103868 7.344813 6.837482 33 H 9.099294 10.064011 10.126716 9.227749 8.171438 34 H 5.105120 6.000139 5.847880 4.731996 3.538999 35 H 6.803417 8.073520 8.403120 7.546621 6.171670 36 H 2.932950 4.253004 5.275130 5.287641 4.290724 37 H 1.085065 2.133085 3.389887 3.875203 3.404136 38 H 2.147232 1.084670 2.159439 3.410581 3.874880 39 H 3.875166 3.410885 2.158623 1.084798 2.148339 40 H 3.397662 3.874414 3.395041 2.142881 1.084199 41 H 8.249966 9.043175 8.667413 7.394394 6.411248 42 H 11.924049 12.920549 12.748600 11.539102 10.419687 43 H 11.062926 12.222690 12.325541 11.276963 10.013927 44 H 7.094627 8.252974 8.567142 7.791842 6.556210 45 H 5.422361 6.523579 6.824374 6.107265 4.917501 46 H 6.443558 7.431320 7.310571 6.153242 4.922369 47 H 6.781009 7.937773 8.092957 7.127613 5.815020 48 H 7.833453 8.936799 8.937302 7.824522 6.541975 26 27 28 29 30 26 C 0.000000 27 C 1.395921 0.000000 28 C 2.410344 1.386727 0.000000 29 C 2.829371 2.430508 1.386404 0.000000 30 C 2.445922 2.787273 2.382988 1.391398 0.000000 31 C 1.396769 2.380949 2.724260 2.396742 1.385615 32 H 5.637296 5.628199 6.453014 7.216759 7.224755 33 H 3.165792 3.688612 4.102688 4.098630 3.623516 34 H 3.196382 3.611926 4.997063 5.879770 5.636346 35 H 2.765442 4.043451 5.001602 5.058844 4.105585 36 H 7.302991 8.314070 9.602159 10.033576 9.220106 37 H 8.338956 9.143750 10.514334 11.164606 10.524328 38 H 10.055382 10.630856 12.016620 12.850773 12.388885 39 H 8.148521 8.180029 9.462349 10.598825 10.582519 40 H 5.897124 6.122764 7.461069 8.472693 8.317440 41 H 2.147478 1.082748 2.148364 3.405908 3.869933 42 H 3.913344 3.407078 2.148945 1.084169 2.164737 43 H 3.413140 3.871185 3.380873 2.164627 1.084444 44 H 2.742736 3.992831 4.932971 4.990508 4.055841 45 H 3.462821 4.491383 5.717589 6.141612 5.436553 46 H 3.323401 3.653266 4.732500 5.437007 5.220048 47 H 4.007697 4.727054 5.638243 5.958282 5.403639 48 H 2.666559 3.192658 3.927432 4.233422 3.844144 31 32 33 34 35 31 C 0.000000 32 H 6.484737 0.000000 33 H 3.119629 4.162619 0.000000 34 H 4.435609 5.024114 4.975071 0.000000 35 H 2.834034 7.123665 4.782447 3.478309 0.000000 36 H 7.860459 8.745817 8.551995 5.221441 5.207806 37 H 9.147024 8.374484 9.273535 5.632877 6.816249 38 H 11.042896 9.122244 10.902330 7.023282 8.941716 39 H 9.444222 7.400984 9.504921 5.021222 8.085017 40 H 7.129647 6.478192 7.587973 2.756573 5.631356 41 H 3.369518 5.288020 4.246064 3.172160 4.523393 42 H 3.390702 7.999832 4.865805 6.933859 6.065790 43 H 2.136399 8.013826 4.126944 6.557576 4.577752 44 H 2.810153 5.155284 2.680361 3.643395 2.560301 45 H 4.108024 4.598847 3.788400 2.556913 3.020483 46 H 4.246409 7.421652 6.261099 2.651151 3.062889 47 H 4.426708 8.598374 6.840250 3.880358 2.513440 48 H 3.062789 7.890218 5.746170 3.746688 2.475761 36 37 38 39 40 36 H 0.000000 37 H 2.314624 0.000000 38 H 4.713258 2.457099 0.000000 39 H 6.301370 4.959962 4.306335 0.000000 40 H 4.762508 4.301021 4.959066 2.472625 0.000000 41 H 8.210061 8.804934 10.088387 7.331195 5.432044 42 H 11.096327 12.247738 13.922271 11.573807 9.490768 43 H 9.733297 11.173121 13.141764 11.547191 9.238827 44 H 6.036883 7.105422 9.059691 8.307446 6.115831 45 H 4.833074 5.522986 7.341204 6.679682 4.608084 46 H 5.807459 6.878978 8.456549 6.379932 4.043237 47 H 5.370891 6.966763 8.867024 7.546180 5.157978 48 H 6.702429 8.112869 9.925972 8.089972 5.704630 41 42 43 44 45 41 H 0.000000 42 H 4.291413 0.000000 43 H 4.953924 2.522735 0.000000 44 H 4.477846 5.990744 4.534824 0.000000 45 H 4.567100 7.200908 6.087692 1.772016 0.000000 46 H 3.494528 6.391414 6.054624 4.767175 4.408709 47 H 4.896765 6.871650 5.982644 4.908960 4.823123 48 H 3.557853 5.129754 4.540008 4.415359 4.737753 46 47 48 46 H 0.000000 47 H 1.775362 0.000000 48 H 1.774759 1.771019 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294431 0.0722575 0.0655429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2856318027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.001055 0.000594 -0.000622 Rot= 1.000000 -0.000019 -0.000006 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2316 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 33. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796105 A.U. after 8 cycles NFock= 8 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 -0.000031954 0.000058000 0.000016198 2 9 0.000015361 0.000000400 -0.000009732 3 9 0.000035887 -0.000011433 -0.000018899 4 8 0.000010841 0.000002067 -0.000008497 5 7 -0.000087480 0.000079110 -0.000049503 6 7 0.000032702 0.000041599 -0.000016641 7 7 0.000017668 0.000020408 0.000043378 8 7 -0.000080676 0.000013978 -0.000000716 9 7 -0.000003398 -0.000017050 0.000007956 10 6 0.000063196 -0.000039158 0.000027104 11 6 -0.000034061 -0.000092880 -0.000009481 12 6 -0.000001970 -0.000079946 -0.000009995 13 6 -0.000026076 0.000079803 -0.000034150 14 6 -0.000043546 -0.000025256 0.000006251 15 6 0.000038739 0.000009183 -0.000001925 16 6 0.000122461 -0.000038813 -0.000031032 17 6 -0.000001060 -0.000034480 -0.000040517 18 6 0.000022425 0.000005316 0.000049104 19 6 0.000025042 0.000017963 -0.000003644 20 6 0.000000830 0.000004298 0.000015219 21 6 0.000001271 -0.000003114 -0.000056900 22 6 0.000054377 -0.000027898 -0.000005815 23 6 -0.000039650 0.000002098 0.000012542 24 6 0.000007779 -0.000014006 0.000029289 25 6 -0.000034358 0.000020563 0.000012253 26 6 -0.000008310 -0.000033671 0.000029791 27 6 0.000005204 0.000010976 -0.000009004 28 6 -0.000044577 0.000013218 0.000060995 29 6 0.000001479 -0.000009304 -0.000016789 30 6 0.000009908 -0.000001074 -0.000017615 31 6 0.000002142 0.000019071 0.000058543 32 1 0.000010285 0.000006515 0.000000802 33 1 -0.000016454 0.000004177 0.000002965 34 1 -0.000006486 0.000005203 -0.000024992 35 1 -0.000000609 -0.000007152 -0.000001331 36 1 0.000010770 -0.000001212 -0.000002635 37 1 -0.000000913 -0.000002286 -0.000004106 38 1 0.000008700 -0.000003031 -0.000009442 39 1 -0.000011478 0.000002523 0.000011729 40 1 -0.000013727 0.000007482 -0.000001637 41 1 0.000009874 -0.000003791 -0.000010260 42 1 -0.000002048 0.000002401 0.000002669 43 1 0.000001573 0.000001029 0.000003038 44 1 0.000006903 0.000014286 -0.000016560 45 1 0.000006843 0.000010839 0.000015511 46 1 -0.000013505 -0.000002773 -0.000006782 47 1 -0.000017313 -0.000007924 0.000001535 48 1 -0.000002609 0.000003745 0.000011729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122461 RMS 0.000029333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078816 RMS 0.000017218 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.98D-07 DEPred=-6.74D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 1.06D-02 DXMaxT set to 7.24D-02 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00304 0.00330 0.00676 0.00835 Eigenvalues --- 0.00930 0.01145 0.01276 0.01573 0.01619 Eigenvalues --- 0.01791 0.01867 0.02052 0.02061 0.02067 Eigenvalues --- 0.02130 0.02136 0.02148 0.02173 0.02174 Eigenvalues --- 0.02178 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02239 0.02250 0.02260 0.02260 Eigenvalues --- 0.02383 0.02471 0.02487 0.02626 0.03087 Eigenvalues --- 0.04285 0.04482 0.04760 0.05104 0.05413 Eigenvalues --- 0.05565 0.05617 0.05790 0.05936 0.06235 Eigenvalues --- 0.06883 0.08192 0.08452 0.09642 0.12730 Eigenvalues --- 0.15567 0.15667 0.15794 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16005 0.16024 0.16189 0.16819 0.18088 Eigenvalues --- 0.18904 0.19434 0.20918 0.21978 0.22037 Eigenvalues --- 0.22375 0.22807 0.22890 0.23416 0.23632 Eigenvalues --- 0.23956 0.24607 0.24892 0.24912 0.24986 Eigenvalues --- 0.25019 0.25080 0.25302 0.25733 0.26049 Eigenvalues --- 0.27415 0.27647 0.29129 0.29725 0.30531 Eigenvalues --- 0.31313 0.32597 0.33338 0.34383 0.34459 Eigenvalues --- 0.34535 0.34594 0.34743 0.34788 0.35325 Eigenvalues --- 0.35414 0.35447 0.35484 0.35487 0.35505 Eigenvalues --- 0.35670 0.35786 0.35862 0.35983 0.36114 Eigenvalues --- 0.38724 0.39521 0.40958 0.41614 0.42340 Eigenvalues --- 0.42895 0.43058 0.45359 0.46194 0.46565 Eigenvalues --- 0.46738 0.46813 0.46998 0.47363 0.47564 Eigenvalues --- 0.47794 0.48009 0.50310 0.50664 0.51952 Eigenvalues --- 0.52844 0.53588 0.54145 0.56479 0.59800 Eigenvalues --- 0.63092 0.65079 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.71957866D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91117 0.48230 -0.13383 -0.57003 0.21775 RFO-DIIS coefs: 0.38804 -0.07892 -0.16528 -0.04741 -0.00378 Iteration 1 RMS(Cart)= 0.00247350 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28343 0.00003 0.00000 0.00013 0.00013 3.28356 R2 3.24064 0.00001 0.00004 0.00000 0.00004 3.24067 R3 2.56019 -0.00002 0.00009 -0.00010 -0.00001 2.56018 R4 2.54032 0.00004 -0.00009 0.00014 0.00006 2.54037 R5 2.65233 -0.00001 -0.00027 0.00027 -0.00000 2.65233 R6 1.84744 -0.00002 -0.00024 0.00006 -0.00019 1.84726 R7 2.55181 0.00006 0.00005 -0.00000 0.00005 2.55186 R8 2.54364 -0.00007 0.00004 -0.00009 -0.00005 2.54359 R9 2.73229 -0.00000 -0.00012 0.00012 0.00000 2.73229 R10 2.49778 -0.00001 0.00002 -0.00004 -0.00002 2.49776 R11 2.56656 0.00000 -0.00007 0.00008 0.00002 2.56658 R12 2.49810 0.00007 -0.00000 0.00004 0.00004 2.49814 R13 2.46595 -0.00003 -0.00003 -0.00005 -0.00007 2.46588 R14 2.60515 0.00002 -0.00000 0.00003 0.00003 2.60518 R15 2.19795 0.00001 -0.00005 0.00006 0.00001 2.19796 R16 2.04444 0.00001 0.00002 -0.00001 0.00001 2.04445 R17 2.04289 0.00001 0.00003 -0.00001 0.00001 2.04290 R18 2.93722 -0.00004 -0.00006 -0.00007 -0.00014 2.93709 R19 2.06199 0.00001 0.00006 -0.00005 0.00001 2.06200 R20 2.06226 0.00001 0.00007 -0.00004 0.00002 2.06228 R21 2.95956 0.00002 -0.00017 0.00018 0.00001 2.95957 R22 2.88207 -0.00007 0.00002 -0.00020 -0.00018 2.88189 R23 2.89975 -0.00000 -0.00003 0.00001 -0.00001 2.89973 R24 2.84279 0.00000 0.00004 -0.00010 -0.00006 2.84273 R25 2.06632 -0.00000 0.00006 -0.00006 -0.00000 2.06632 R26 2.06442 -0.00001 0.00000 -0.00003 -0.00002 2.06440 R27 2.06545 0.00002 0.00001 0.00002 0.00003 2.06549 R28 2.06494 -0.00001 0.00002 -0.00003 -0.00002 2.06493 R29 2.59247 -0.00001 0.00000 -0.00001 -0.00001 2.59247 R30 2.04201 -0.00001 0.00001 -0.00002 -0.00002 2.04199 R31 2.77696 0.00001 -0.00003 0.00007 0.00004 2.77700 R32 2.70070 0.00002 0.00007 -0.00006 0.00002 2.70071 R33 2.65159 -0.00004 -0.00005 -0.00000 -0.00005 2.65154 R34 2.65043 -0.00004 -0.00006 0.00003 -0.00003 2.65039 R35 2.61759 0.00004 -0.00003 0.00008 0.00005 2.61764 R36 2.05048 -0.00000 0.00002 -0.00003 -0.00001 2.05047 R37 2.65100 -0.00005 -0.00002 -0.00004 -0.00007 2.65093 R38 2.04973 -0.00001 0.00002 -0.00004 -0.00002 2.04971 R39 2.64906 -0.00002 -0.00003 0.00001 -0.00003 2.64903 R40 2.61951 0.00003 -0.00002 0.00006 0.00004 2.61955 R41 2.04997 -0.00002 0.00002 -0.00004 -0.00003 2.04995 R42 2.04884 -0.00000 0.00001 -0.00002 -0.00001 2.04883 R43 2.63791 0.00000 -0.00002 0.00003 0.00001 2.63792 R44 2.63951 -0.00002 0.00001 -0.00007 -0.00007 2.63944 R45 2.62054 -0.00003 0.00003 -0.00008 -0.00005 2.62048 R46 2.04610 0.00001 -0.00002 0.00002 0.00001 2.04611 R47 2.61992 -0.00000 -0.00003 0.00004 0.00001 2.61994 R48 2.62936 -0.00000 0.00003 -0.00004 -0.00001 2.62935 R49 2.04878 -0.00000 -0.00001 0.00001 -0.00000 2.04878 R50 2.61843 0.00002 -0.00004 0.00007 0.00003 2.61847 R51 2.04930 -0.00000 0.00001 -0.00002 -0.00000 2.04930 A1 1.56426 -0.00001 0.00010 -0.00016 -0.00006 1.56420 A2 1.85696 -0.00001 -0.00021 0.00033 0.00012 1.85708 A3 1.91344 -0.00002 -0.00017 0.00015 -0.00002 1.91342 A4 2.11107 0.00002 0.00026 -0.00025 0.00001 2.11108 A5 2.25829 0.00001 -0.00008 0.00008 0.00000 2.25830 A6 1.78738 0.00005 0.00028 -0.00023 0.00004 1.78742 A7 1.78477 0.00003 0.00025 -0.00023 0.00002 1.78479 A8 1.96083 0.00003 0.00004 0.00002 0.00006 1.96089 A9 2.01066 -0.00005 -0.00031 0.00026 -0.00005 2.01061 A10 2.12125 0.00003 0.00016 -0.00011 0.00005 2.12130 A11 2.15125 0.00002 0.00014 -0.00015 -0.00001 2.15125 A12 1.92853 0.00000 -0.00005 0.00005 0.00000 1.92853 A13 2.14612 -0.00001 0.00007 -0.00008 -0.00001 2.14611 A14 2.20849 0.00001 -0.00002 0.00003 0.00000 2.20849 A15 1.96935 -0.00001 0.00005 -0.00004 0.00002 1.96937 A16 1.89845 -0.00001 -0.00013 -0.00013 -0.00025 1.89820 A17 1.85820 -0.00000 0.00013 -0.00002 0.00010 1.85830 A18 1.92861 -0.00000 -0.00011 0.00005 -0.00006 1.92855 A19 1.91176 0.00002 -0.00001 0.00012 0.00012 1.91188 A20 1.89492 0.00000 0.00008 0.00001 0.00009 1.89500 A21 1.91773 0.00002 0.00014 -0.00010 0.00004 1.91777 A22 1.92597 -0.00000 -0.00006 0.00005 -0.00001 1.92596 A23 1.87196 -0.00002 -0.00025 0.00010 -0.00015 1.87181 A24 1.90681 -0.00001 -0.00000 0.00001 0.00001 1.90681 A25 1.91502 -0.00001 0.00018 -0.00012 0.00006 1.91508 A26 1.92617 0.00003 -0.00001 0.00006 0.00005 1.92622 A27 1.94702 0.00000 -0.00003 0.00005 0.00002 1.94704 A28 1.92840 0.00000 0.00033 -0.00043 -0.00010 1.92831 A29 1.88420 -0.00000 -0.00028 0.00031 0.00003 1.88423 A30 1.91062 0.00000 -0.00022 0.00027 0.00005 1.91067 A31 1.90217 -0.00000 0.00001 -0.00006 -0.00005 1.90212 A32 1.89022 -0.00000 0.00018 -0.00014 0.00005 1.89027 A33 1.92429 0.00002 -0.00014 0.00028 0.00014 1.92442 A34 1.92616 -0.00000 0.00002 -0.00010 -0.00008 1.92608 A35 1.93112 -0.00001 0.00013 -0.00016 -0.00003 1.93109 A36 1.89638 -0.00001 -0.00003 -0.00001 -0.00004 1.89634 A37 1.89577 -0.00000 -0.00006 0.00007 0.00002 1.89579 A38 1.88923 0.00000 0.00008 -0.00009 -0.00001 1.88922 A39 1.98183 -0.00002 -0.00009 0.00009 -0.00000 1.98183 A40 2.14332 -0.00006 0.00008 -0.00024 -0.00016 2.14316 A41 2.15772 0.00008 0.00001 0.00016 0.00017 2.15789 A42 1.92807 0.00002 -0.00014 0.00020 0.00006 1.92813 A43 2.10579 -0.00000 0.00007 -0.00005 0.00003 2.10582 A44 2.24904 -0.00002 0.00007 -0.00015 -0.00008 2.24896 A45 1.98970 -0.00003 0.00008 -0.00015 -0.00006 1.98963 A46 2.08863 0.00002 -0.00008 0.00011 0.00003 2.08866 A47 2.20476 0.00001 -0.00001 0.00004 0.00003 2.20479 A48 2.11523 0.00003 0.00007 0.00005 0.00012 2.11535 A49 2.09350 -0.00000 -0.00006 0.00000 -0.00005 2.09345 A50 2.07445 -0.00002 -0.00001 -0.00005 -0.00007 2.07438 A51 2.10886 0.00001 0.00001 0.00003 0.00004 2.10890 A52 2.09850 -0.00001 -0.00002 0.00001 -0.00002 2.09848 A53 2.07567 -0.00000 0.00002 -0.00004 -0.00002 2.07565 A54 2.09049 0.00001 0.00005 -0.00003 0.00003 2.09051 A55 2.09938 0.00000 0.00004 -0.00003 0.00000 2.09938 A56 2.09328 -0.00001 -0.00009 0.00006 -0.00003 2.09325 A57 2.09408 0.00001 0.00006 -0.00002 0.00004 2.09412 A58 2.09577 0.00001 0.00005 -0.00004 0.00001 2.09578 A59 2.09332 -0.00002 -0.00011 0.00006 -0.00005 2.09327 A60 2.09038 0.00001 0.00009 -0.00007 0.00002 2.09040 A61 2.09328 -0.00001 -0.00010 0.00006 -0.00004 2.09325 A62 2.09952 0.00000 0.00001 0.00001 0.00002 2.09954 A63 2.10882 0.00001 -0.00002 0.00006 0.00004 2.10886 A64 2.08299 -0.00002 -0.00004 -0.00008 -0.00012 2.08287 A65 2.09134 0.00001 0.00007 0.00002 0.00009 2.09143 A66 2.09983 -0.00001 -0.00006 0.00009 0.00003 2.09986 A67 2.14153 0.00000 0.00004 -0.00009 -0.00004 2.14149 A68 2.04175 0.00001 0.00002 -0.00001 0.00001 2.04176 A69 2.09511 -0.00000 0.00001 -0.00002 -0.00001 2.09510 A70 2.08650 0.00001 -0.00006 0.00016 0.00010 2.08660 A71 2.10158 -0.00001 0.00006 -0.00014 -0.00009 2.10149 A72 2.07003 -0.00001 0.00004 -0.00008 -0.00004 2.06999 A73 2.07628 -0.00000 -0.00002 0.00003 0.00001 2.07629 A74 2.13687 0.00001 -0.00001 0.00004 0.00003 2.13690 A75 2.06221 -0.00001 -0.00002 -0.00002 -0.00004 2.06217 A76 2.10106 0.00001 -0.00003 0.00006 0.00003 2.10110 A77 2.11991 0.00000 0.00004 -0.00004 0.00001 2.11992 A78 2.08261 0.00000 0.00004 -0.00002 0.00002 2.08263 A79 2.11934 -0.00000 0.00004 -0.00003 0.00002 2.11935 A80 2.08124 -0.00000 -0.00008 0.00005 -0.00004 2.08120 A81 2.08323 0.00001 0.00008 -0.00007 0.00001 2.08324 A82 2.05213 0.00000 -0.00004 0.00005 0.00001 2.05213 A83 2.14782 -0.00001 -0.00004 0.00002 -0.00001 2.14781 A84 3.14129 -0.00001 -0.00064 0.00051 -0.00012 3.14116 A85 3.14195 0.00002 0.00038 0.00011 0.00049 3.14244 D1 0.00139 -0.00002 -0.00020 -0.00043 -0.00063 0.00075 D2 3.11693 -0.00002 -0.00008 -0.00013 -0.00021 3.11673 D3 0.00625 0.00002 0.00035 0.00033 0.00068 0.00694 D4 -3.11184 0.00001 0.00010 -0.00005 0.00005 -3.11180 D5 1.27288 0.00001 0.00069 0.00022 0.00091 1.27379 D6 -0.83084 0.00001 0.00064 0.00025 0.00088 -0.82996 D7 -2.92964 -0.00001 0.00084 0.00008 0.00092 -2.92872 D8 0.00165 0.00000 -0.00008 0.00012 0.00005 0.00169 D9 3.11610 -0.00001 0.00031 -0.00047 -0.00016 3.11594 D10 -0.00240 -0.00001 -0.00009 -0.00019 -0.00028 -0.00269 D11 -3.13366 0.00000 -0.00022 0.00037 0.00016 -3.13350 D12 -3.11388 -0.00000 -0.00053 0.00047 -0.00006 -3.11394 D13 0.03805 0.00001 -0.00065 0.00103 0.00038 0.03843 D14 -1.56193 -0.00000 0.00079 0.00021 0.00100 -1.56093 D15 2.57467 0.00001 0.00099 0.00025 0.00124 2.57591 D16 0.53573 0.00001 0.00090 0.00032 0.00122 0.53695 D17 1.54659 -0.00002 0.00126 -0.00051 0.00075 1.54734 D18 -0.60000 -0.00000 0.00146 -0.00046 0.00100 -0.59900 D19 -2.63894 0.00000 0.00137 -0.00040 0.00097 -2.63797 D20 -0.00042 0.00001 0.00022 -0.00002 0.00021 -0.00021 D21 3.13380 -0.00000 -0.00010 0.00003 -0.00008 3.13372 D22 -0.00096 -0.00002 -0.00028 -0.00009 -0.00037 -0.00133 D23 -3.13504 -0.00000 0.00006 -0.00014 -0.00008 -3.13512 D24 0.00197 0.00002 0.00021 0.00016 0.00038 0.00235 D25 3.13277 0.00000 0.00034 -0.00043 -0.00008 3.13269 D26 -0.00868 0.00001 -0.00000 0.00039 0.00039 -0.00829 D27 -3.12398 0.00001 -0.00013 0.00010 -0.00003 -3.12401 D28 0.01381 0.00001 0.00029 -0.00013 0.00015 0.01396 D29 3.14144 -0.00000 -0.00015 -0.00001 -0.00015 3.14128 D30 0.92211 0.00001 0.00078 0.00073 0.00151 0.92363 D31 3.03738 0.00001 0.00079 0.00074 0.00153 3.03891 D32 -1.13198 0.00003 0.00089 0.00074 0.00163 -1.13035 D33 3.05181 -0.00002 0.00057 0.00058 0.00116 3.05296 D34 -1.11610 -0.00002 0.00059 0.00058 0.00117 -1.11493 D35 0.99772 0.00001 0.00068 0.00059 0.00128 0.99899 D36 -1.14452 -0.00000 0.00059 0.00071 0.00130 -1.14322 D37 0.97075 -0.00000 0.00061 0.00071 0.00132 0.97207 D38 3.08457 0.00002 0.00070 0.00072 0.00142 3.08599 D39 -1.05617 0.00001 0.00040 -0.00014 0.00026 -1.05591 D40 1.07347 0.00002 0.00034 -0.00006 0.00028 1.07375 D41 3.13752 0.00001 0.00058 -0.00028 0.00030 3.13782 D42 3.11676 -0.00001 0.00026 -0.00005 0.00022 3.11698 D43 -1.03678 -0.00000 0.00021 0.00002 0.00023 -1.03655 D44 1.02727 -0.00001 0.00045 -0.00020 0.00025 1.02752 D45 1.00973 -0.00001 0.00005 0.00005 0.00010 1.00984 D46 3.13937 0.00000 -0.00001 0.00013 0.00012 3.13949 D47 -1.07976 -0.00000 0.00023 -0.00009 0.00014 -1.07962 D48 -0.01223 0.00000 0.00002 0.00020 0.00021 -0.01202 D49 -3.14035 0.00001 -0.00013 0.00046 0.00032 -3.14003 D50 2.07017 0.00001 0.00014 0.00007 0.00021 2.07038 D51 -1.05795 0.00002 -0.00001 0.00033 0.00032 -1.05763 D52 -2.11090 0.00001 0.00024 0.00004 0.00029 -2.11061 D53 1.04416 0.00002 0.00009 0.00030 0.00040 1.04456 D54 1.00702 0.00000 0.00004 0.00041 0.00045 1.00746 D55 3.10210 0.00001 -0.00007 0.00051 0.00044 3.10254 D56 -1.09051 0.00000 0.00012 0.00024 0.00036 -1.09015 D57 -1.13285 -0.00000 -0.00022 0.00074 0.00052 -1.13233 D58 0.96224 0.00000 -0.00033 0.00084 0.00051 0.96275 D59 3.05281 -0.00001 -0.00014 0.00057 0.00043 3.05324 D60 3.08586 0.00000 -0.00032 0.00078 0.00046 3.08633 D61 -1.10224 0.00000 -0.00043 0.00089 0.00046 -1.10178 D62 0.98834 -0.00000 -0.00024 0.00061 0.00037 0.98871 D63 2.36546 -0.00002 -0.00236 -0.00000 -0.00237 2.36310 D64 -0.80480 -0.00001 -0.00223 0.00032 -0.00190 -0.80670 D65 -1.76681 -0.00001 -0.00232 -0.00005 -0.00237 -1.76918 D66 1.34611 -0.00000 -0.00218 0.00028 -0.00190 1.34421 D67 0.30509 -0.00001 -0.00232 -0.00005 -0.00237 0.30272 D68 -2.86517 -0.00000 -0.00218 0.00027 -0.00191 -2.86708 D69 -0.01249 -0.00002 -0.00043 -0.00019 -0.00062 -0.01312 D70 -3.13903 -0.00001 0.00004 -0.00033 -0.00029 -3.13932 D71 3.10314 -0.00000 -0.00016 0.00024 0.00008 3.10322 D72 -0.02339 0.00001 0.00031 0.00010 0.00041 -0.02298 D73 2.86519 0.00001 0.00080 0.00051 0.00131 2.86651 D74 -0.27766 0.00001 0.00065 0.00061 0.00126 -0.27640 D75 -0.29223 0.00000 0.00031 0.00065 0.00096 -0.29127 D76 2.84811 0.00000 0.00015 0.00075 0.00091 2.84901 D77 3.12983 0.00000 -0.00017 0.00016 -0.00001 3.12982 D78 -0.03077 0.00000 -0.00019 0.00020 0.00001 -0.03076 D79 -0.01052 0.00000 -0.00002 0.00006 0.00004 -0.01048 D80 3.11207 0.00000 -0.00004 0.00009 0.00006 3.11213 D81 -3.13305 0.00000 0.00017 -0.00012 0.00006 -3.13299 D82 0.00004 0.00000 0.00022 -0.00010 0.00012 0.00016 D83 0.00731 -0.00000 0.00002 -0.00002 0.00000 0.00732 D84 3.14040 -0.00000 0.00007 0.00000 0.00007 3.14047 D85 0.00645 -0.00000 -0.00001 -0.00004 -0.00005 0.00640 D86 3.13849 -0.00000 0.00001 -0.00005 -0.00004 3.13845 D87 -3.11638 -0.00000 0.00001 -0.00007 -0.00007 -3.11645 D88 0.01566 -0.00000 0.00003 -0.00009 -0.00006 0.01559 D89 3.13910 -0.00000 0.00009 -0.00009 -0.00000 3.13910 D90 0.00093 -0.00000 0.00004 -0.00002 0.00002 0.00095 D91 0.00703 -0.00000 0.00007 -0.00008 -0.00001 0.00702 D92 -3.13114 -0.00000 0.00002 -0.00001 0.00001 -3.13113 D93 3.14093 0.00000 -0.00009 0.00013 0.00005 3.14098 D94 0.00301 0.00000 -0.00009 0.00008 -0.00001 0.00301 D95 -0.00408 0.00000 -0.00004 0.00007 0.00003 -0.00405 D96 3.14118 0.00000 -0.00004 0.00002 -0.00003 3.14116 D97 -0.00011 -0.00000 0.00001 -0.00005 -0.00004 -0.00015 D98 -3.13316 -0.00000 -0.00004 -0.00006 -0.00010 -3.13326 D99 3.13780 0.00000 0.00001 0.00000 0.00002 3.13781 D100 0.00475 0.00000 -0.00003 -0.00001 -0.00005 0.00470 D101 -3.12851 0.00000 -0.00015 0.00009 -0.00007 -3.12858 D102 0.01281 0.00000 -0.00031 0.00028 -0.00002 0.01279 D103 0.00036 -0.00001 -0.00001 -0.00016 -0.00017 0.00019 D104 -3.14150 -0.00000 -0.00016 0.00004 -0.00012 3.14156 D105 -0.01043 -0.00000 0.00021 -0.00031 -0.00010 -0.01052 D106 3.12874 0.00000 0.00012 0.00005 0.00017 3.12891 D107 -3.13897 0.00001 0.00006 -0.00006 0.00001 -3.13896 D108 0.00020 0.00001 -0.00002 0.00030 0.00027 0.00047 D109 3.14098 0.00000 -0.00001 0.00004 0.00003 3.14100 D110 -0.00066 -0.00000 0.00007 -0.00013 -0.00006 -0.00073 D111 -0.00034 -0.00000 0.00014 -0.00016 -0.00002 -0.00036 D112 3.14120 -0.00000 0.00022 -0.00033 -0.00011 3.14109 D113 -3.14125 0.00000 -0.00001 0.00013 0.00011 -3.14114 D114 0.00028 -0.00000 0.00003 -0.00006 -0.00003 0.00025 D115 0.00039 0.00001 -0.00009 0.00030 0.00020 0.00059 D116 -3.14127 0.00000 -0.00005 0.00012 0.00007 -3.14121 D117 0.00017 -0.00000 0.00006 -0.00016 -0.00010 0.00007 D118 -3.14068 -0.00001 0.00005 -0.00016 -0.00011 -3.14079 D119 -3.14136 0.00000 0.00001 0.00002 0.00004 -3.14132 D120 0.00098 -0.00000 0.00001 0.00002 0.00003 0.00101 D121 3.13874 -0.00000 -0.00009 0.00021 0.00013 3.13887 D122 -0.00047 -0.00000 -0.00000 -0.00013 -0.00014 -0.00060 D123 -0.00358 -0.00000 -0.00008 0.00021 0.00013 -0.00345 D124 3.14039 -0.00000 0.00000 -0.00013 -0.00013 3.14027 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.011718 0.000006 NO RMS Displacement 0.002474 0.000004 NO Predicted change in Energy=-2.778725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965686 7.976314 6.696352 2 9 0 -1.998413 10.814897 2.790581 3 9 0 2.386731 9.353151 -0.045473 4 8 0 1.084064 8.429282 4.475453 5 7 0 1.112017 11.210772 5.092972 6 7 0 2.119796 10.937961 5.949415 7 7 0 2.690511 12.639679 4.571442 8 7 0 -0.488428 7.380398 6.491691 9 7 0 3.765369 4.202871 11.975314 10 6 0 3.039151 11.819547 5.596370 11 6 0 1.470035 12.222903 4.281088 12 6 0 -0.110196 10.438542 5.112517 13 6 0 -0.053750 9.196219 4.180255 14 6 0 -1.352031 8.342875 4.377874 15 6 0 -1.367368 7.117572 3.454292 16 6 0 -1.474341 7.894114 5.808464 17 6 0 -2.183781 7.275862 8.052390 18 6 0 -0.863584 7.030656 7.771331 19 6 0 2.981145 4.685036 11.264445 20 6 0 0.124305 6.435426 8.681980 21 6 0 -0.109120 6.367703 10.063904 22 6 0 0.821321 5.792466 10.913697 23 6 0 2.016748 5.276737 10.391338 24 6 0 2.265594 5.346254 9.013549 25 6 0 1.325423 5.920871 8.172439 26 6 0 0.069069 9.647169 2.728607 27 6 0 1.185721 9.288646 1.971532 28 6 0 1.298951 9.714729 0.656782 29 6 0 0.333254 10.497587 0.043025 30 6 0 -0.785405 10.862492 0.785599 31 6 0 -0.896381 10.436399 2.099413 32 1 0 3.993473 11.875711 6.102900 33 1 0 0.819010 12.621293 3.515492 34 1 0 0.904878 7.986548 5.328353 35 1 0 -2.211254 8.976754 4.142146 36 1 0 -2.734102 7.067032 8.958581 37 1 0 -1.018415 6.783453 10.485440 38 1 0 0.633091 5.747431 11.980950 39 1 0 3.190197 4.947801 8.609690 40 1 0 1.513473 5.968151 7.105724 41 1 0 1.959891 8.677449 2.418132 42 1 0 0.455600 10.811811 -0.987370 43 1 0 -1.573299 11.472930 0.358278 44 1 0 -0.940614 11.088766 4.832777 45 1 0 -0.254901 10.114296 6.144450 46 1 0 -0.486113 6.497439 3.633836 47 1 0 -2.261361 6.515580 3.636093 48 1 0 -1.369636 7.425437 2.405849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924248 0.000000 3 F 8.717583 5.423042 0.000000 4 O 4.640910 4.246366 4.794710 0.000000 5 N 5.446119 3.890051 5.610639 2.849351 0.000000 6 N 5.932234 5.191630 6.206574 3.088491 1.350385 7 N 7.632482 5.337350 5.675337 4.507475 2.192125 8 N 2.556131 5.270109 7.408968 2.763712 4.380594 9 N 9.349513 12.700369 13.150108 9.016643 10.174359 10 C 7.213769 5.853104 6.191862 4.070960 2.082754 11 C 6.598685 4.029172 5.272091 3.818156 1.346009 12 C 4.089611 3.016354 5.832459 2.422651 1.445866 13 C 4.037113 2.886698 4.882351 1.403552 2.500098 14 C 2.848436 3.008023 5.879200 2.439580 3.848082 15 C 3.715240 3.809061 5.598163 2.961904 5.058351 16 C 1.737588 4.232404 7.162768 2.934069 4.266309 17 C 1.714890 6.343955 9.527859 4.980328 5.924860 18 C 2.543359 6.357373 8.778437 4.075819 5.343218 19 C 8.189309 11.583504 12.249852 7.981773 9.174201 20 C 3.983101 7.641615 9.476293 4.753048 6.054790 21 C 4.699787 8.732021 10.832436 6.074914 7.046748 22 C 6.074258 9.957949 11.628947 6.962243 7.957600 23 C 6.765004 10.225666 11.210756 6.768023 8.006497 24 C 6.297055 9.317357 9.906350 5.612075 7.148023 25 C 4.981696 7.997736 8.968891 4.474158 6.124682 26 C 5.267304 2.375271 3.626778 2.359011 3.020400 27 C 6.424976 3.624774 2.348381 2.649238 3.666523 28 C 7.595105 4.078735 1.344308 4.034947 4.685389 29 C 7.842613 3.617516 2.352516 4.948537 5.159173 30 C 6.929693 2.343844 3.609880 4.799005 4.719636 31 C 5.609446 1.354787 4.068511 3.687309 3.687100 32 H 7.999211 6.928166 6.837209 4.794905 3.124882 33 H 6.783630 3.424389 5.081237 4.308682 2.136321 34 H 4.105215 4.782148 5.739468 0.977527 3.239434 35 H 2.844998 2.291463 6.230513 3.357073 4.115706 36 H 2.449102 7.254788 10.607651 6.044216 6.848806 37 H 4.424022 8.742070 11.362152 6.576406 7.295109 38 H 6.770974 10.819746 12.677197 7.982994 8.804641 39 H 7.122334 9.757383 9.744974 5.800725 7.477362 40 H 4.925766 7.378669 7.959926 3.627656 5.630046 41 H 6.561712 4.513931 2.590003 2.249717 3.780394 42 H 8.876081 4.505008 2.596945 5.992816 6.128671 43 H 7.371313 2.555353 4.509801 5.768579 5.449493 44 H 4.154659 2.316141 6.154747 3.361527 2.072651 45 H 3.496272 3.844361 6.772939 2.723537 2.043607 46 H 4.208843 4.651728 5.472261 2.627888 5.186387 47 H 3.463380 4.389551 6.573469 3.944446 5.962131 48 H 4.610776 3.468692 4.882146 3.363273 5.263838 6 7 8 9 10 6 N 0.000000 7 N 2.262823 0.000000 8 N 4.444452 6.438404 0.000000 9 N 9.185903 11.276185 7.632928 0.000000 10 C 1.321759 1.358177 5.740336 9.961529 0.000000 11 C 2.203764 1.321957 5.672054 11.348593 2.086813 12 C 2.433657 3.603017 3.376007 10.049954 3.472705 13 C 3.299681 4.420567 2.971345 10.014097 4.295727 14 C 4.610618 5.902723 2.477982 10.052289 5.731881 15 C 5.742937 6.943204 3.172917 10.365726 6.790764 16 C 4.711973 6.434019 1.304885 8.894372 5.985450 17 C 6.029449 8.040290 2.306714 7.760476 7.345483 18 C 5.242802 7.371026 1.378600 6.862729 6.549448 19 C 8.251700 10.399861 6.487072 1.163110 9.112172 20 C 5.632204 7.872400 2.462880 5.393301 6.856097 21 C 6.540975 8.794473 3.732309 4.832355 7.719654 22 C 7.266792 9.518529 4.877613 3.510165 8.337772 23 C 7.196580 9.409466 5.090044 2.592266 8.175902 24 C 6.377881 8.550258 4.252311 3.511225 7.360640 25 C 5.544733 7.744226 2.871444 4.833912 6.660884 26 C 4.030537 4.384418 4.428302 11.349211 4.665263 27 C 4.406392 4.500373 5.184209 11.515005 4.793758 28 C 5.493819 5.080979 6.533758 12.828599 5.644297 29 C 6.186364 5.536405 7.209530 13.920574 6.317365 30 C 5.925443 5.438106 6.691237 13.793832 6.219863 31 C 4.916442 4.881718 5.366346 12.574665 5.443365 32 H 2.100856 2.150981 6.359751 9.664871 1.081877 33 H 3.232589 2.148927 6.167183 12.293065 3.146725 34 H 3.251551 5.041133 1.913656 8.165826 4.395319 35 H 5.086310 6.134217 3.322174 10.948447 6.145160 36 H 6.899239 8.929043 3.350640 7.716685 8.198860 37 H 6.905348 9.111909 4.072746 5.635930 8.107347 38 H 8.095141 10.326513 5.835782 3.492401 9.133595 39 H 6.641148 8.701846 4.892416 3.494734 7.504918 40 H 5.138453 7.233070 2.525686 5.648021 6.232550 41 H 4.195884 4.568349 4.926509 10.706134 4.597692 42 H 7.134735 6.263890 8.282641 14.921924 7.143941 43 H 6.722050 6.106729 7.452819 14.707503 6.988022 44 H 3.261247 3.957108 4.087598 10.980786 4.117724 45 H 2.521042 4.186570 2.765739 9.225318 3.749540 46 H 5.645433 6.978335 2.991147 9.639522 6.678612 47 H 6.641043 7.930984 3.470684 10.545744 7.750495 48 H 6.088581 6.954345 4.180031 11.328188 6.994643 11 12 13 14 15 11 C 0.000000 12 C 2.524351 0.000000 13 C 3.390119 1.554240 0.000000 14 C 4.798754 2.544341 1.566136 0.000000 15 C 5.899056 3.919060 2.563862 1.534472 0.000000 16 C 5.453498 2.969738 2.522820 1.504306 2.481247 17 C 7.214313 4.790110 4.818530 3.915660 4.672696 18 C 6.677350 4.387547 4.270986 3.670974 4.347203 19 C 10.386056 8.972483 8.930124 8.920822 9.264194 20 C 7.394168 5.368519 5.283863 4.933889 5.478971 21 C 8.379621 6.409989 6.528468 6.146305 6.769967 22 C 9.260824 7.490490 7.595429 7.344728 7.886000 23 C 9.267322 7.683363 7.630652 7.543979 7.934955 24 C 8.385547 6.840601 6.600176 6.599730 6.873232 25 C 7.408046 5.642117 5.344863 5.237709 5.562745 26 C 3.317727 2.518220 1.525032 2.537871 2.998138 27 C 3.744964 3.587122 2.534421 3.622864 3.664751 28 C 4.410874 4.728972 3.809661 4.770347 4.656237 29 C 4.714888 5.089193 4.354309 5.125806 5.094445 30 C 4.376777 4.399756 3.851684 4.424248 4.635195 31 C 3.681199 3.113982 2.564756 3.127594 3.615541 32 H 3.131658 4.459419 5.220753 6.635590 7.641573 33 H 1.081058 2.859776 3.596492 4.874627 5.922411 34 H 4.400326 2.662562 1.923643 2.474675 3.070884 35 H 4.910059 2.737314 2.168972 1.093450 2.154494 36 H 8.132448 5.748405 5.877935 4.951845 5.671658 37 H 8.618235 6.561466 6.819632 6.312326 7.047726 38 H 10.095547 8.350711 8.556678 8.275494 8.864706 39 H 8.638452 7.298702 6.942056 7.075777 7.215083 40 H 6.863118 5.156896 4.629794 4.614282 4.790968 41 H 4.034948 3.827064 2.725610 3.862817 3.818049 42 H 5.547694 6.137432 5.438191 6.176489 6.057968 43 H 5.021234 5.080690 4.701058 5.099348 5.347603 44 H 2.720636 1.091164 2.189531 2.813560 4.225248 45 H 3.300567 1.091311 2.177473 2.731743 4.177905 46 H 6.084932 4.226122 2.787280 2.170033 1.092434 47 H 6.849297 4.711366 3.515037 2.171664 1.093009 48 H 5.881831 4.241585 2.831209 2.175060 1.092712 16 17 18 19 20 16 C 0.000000 17 C 2.433258 0.000000 18 C 2.229670 1.371874 0.000000 19 C 7.740624 6.611062 5.699625 0.000000 20 C 3.597295 2.535740 1.469526 4.230192 0.000000 21 C 4.722555 3.029052 2.502921 3.717850 1.403135 22 C 5.979163 4.406606 3.774452 2.452400 2.424828 23 C 6.327803 5.206882 4.270478 1.429156 2.801037 24 C 5.545383 4.944103 3.764582 2.452704 2.425150 25 C 4.161820 3.763632 2.486818 3.718763 1.402528 26 C 3.865338 6.248288 5.757173 10.293856 6.764687 27 C 4.872648 7.237519 6.552544 10.524971 7.368689 28 C 6.127448 8.530681 7.905543 11.859600 8.748567 29 C 6.579192 8.992492 8.554458 12.911907 9.548631 30 C 5.874953 8.223480 7.968031 12.733973 9.098314 31 C 4.533686 6.861802 6.615951 11.493963 7.770442 32 H 6.770287 7.944658 7.060398 8.909105 7.156732 33 H 5.732661 7.627178 7.224854 11.300677 8.089510 34 H 2.428937 4.179147 3.163753 7.102680 3.776518 35 H 2.119379 4.264246 4.332954 9.803417 5.702918 36 H 3.492033 1.080576 2.215789 6.607191 2.940395 37 H 4.828616 2.742312 2.729738 4.583305 2.163192 38 H 6.866520 5.069956 4.648397 2.674962 3.408138 39 H 6.187531 5.883034 4.634034 2.675906 3.408511 40 H 3.784079 4.034350 2.687444 4.592973 2.152375 41 H 4.888958 7.132975 6.272214 9.759076 6.901581 42 H 7.643362 10.059151 9.630795 13.929204 10.618796 43 H 6.520908 8.785638 8.671265 13.629488 9.876351 44 H 3.382696 5.142919 5.010917 9.887078 6.132209 45 H 2.555216 3.926516 3.539219 8.134078 4.485192 46 H 2.767003 4.797045 4.188755 8.575131 5.085294 47 H 2.690531 4.481934 4.395370 9.435387 5.582007 48 H 3.436337 5.706893 5.403733 10.242744 6.527005 21 22 23 24 25 21 C 0.000000 22 C 1.385196 0.000000 23 C 2.411791 1.402812 0.000000 24 C 2.790317 2.428085 1.401806 0.000000 25 C 2.415618 2.790180 2.411711 1.386207 0.000000 26 C 8.036991 9.078564 9.033912 7.926101 6.715581 27 C 8.700287 9.608246 9.363714 8.142394 7.057810 28 C 10.083610 10.991660 10.722527 9.479110 8.418977 29 C 10.847564 11.855290 11.712344 10.523330 9.381797 30 C 10.331864 11.439629 11.459622 10.365164 9.134584 31 C 8.978150 10.109808 10.191391 9.149477 7.887208 32 H 7.928365 8.379271 8.114468 7.354675 6.845554 33 H 9.102226 10.068085 10.131848 9.232954 8.175530 34 H 5.106300 6.001421 5.849201 4.733220 3.540157 35 H 6.803920 8.074039 8.403483 7.546738 6.171691 36 H 2.932803 4.253003 5.275275 5.287822 4.290857 37 H 1.085061 2.133093 3.389876 3.875141 3.404056 38 H 2.147250 1.084660 2.159381 3.410496 3.874811 39 H 3.875094 3.410790 2.158576 1.084784 2.148356 40 H 3.397540 3.874352 3.395084 2.142950 1.084195 41 H 8.250670 9.044009 8.668338 7.395257 6.411967 42 H 11.924749 12.921416 12.749479 11.539791 10.420173 43 H 11.063739 12.223697 12.326538 11.277720 10.014443 44 H 7.095386 8.254260 8.568738 7.793271 6.557089 45 H 5.424051 6.525504 6.826304 6.108916 4.918840 46 H 6.442416 7.429856 7.308780 6.151295 4.920672 47 H 6.780174 7.936583 8.091371 7.125846 5.813531 48 H 7.832847 8.935903 8.936024 7.823017 6.540690 26 27 28 29 30 26 C 0.000000 27 C 1.395927 0.000000 28 C 2.410318 1.386700 0.000000 29 C 2.829374 2.430510 1.386411 0.000000 30 C 2.445898 2.787250 2.382959 1.391391 0.000000 31 C 1.396733 2.380932 2.724239 2.396764 1.385633 32 H 5.634998 5.625352 6.449070 7.212386 7.220663 33 H 3.166546 3.691183 4.104959 4.099282 3.622132 34 H 3.196078 3.611451 4.996546 5.879350 5.636020 35 H 2.765398 4.043300 5.001391 5.058681 4.105541 36 H 7.302564 8.313809 9.601858 10.033171 9.219575 37 H 8.339781 9.144443 10.514993 11.165385 10.525197 38 H 10.056437 10.631747 12.017471 12.851768 12.389990 39 H 8.149394 8.180831 9.463042 10.599528 10.583259 40 H 5.897511 6.123156 7.461349 8.472924 8.317656 41 H 2.147547 1.082753 2.148289 3.405875 3.869913 42 H 3.913346 3.407082 2.148968 1.084167 2.164735 43 H 3.413098 3.871159 3.380857 2.164629 1.084442 44 H 2.743209 3.993552 4.933819 4.991388 4.056469 45 H 3.462823 4.491139 5.717395 6.141679 5.436774 46 H 3.323923 3.653644 4.732891 5.437506 5.220701 47 H 4.007653 4.726841 5.637967 5.958066 5.403647 48 H 2.666484 3.192182 3.927015 4.233306 3.844462 31 32 33 34 35 31 C 0.000000 32 H 6.481528 0.000000 33 H 3.117949 4.162667 0.000000 34 H 4.435353 5.026423 4.977419 0.000000 35 H 2.834116 7.123703 4.780990 3.478200 0.000000 36 H 7.859900 8.748632 8.549950 5.221709 5.207538 37 H 9.147915 8.381931 9.275596 5.634008 6.816950 38 H 11.044024 9.132330 10.906353 7.024569 8.942353 39 H 9.445026 7.411152 9.510829 5.022334 8.084991 40 H 7.129922 6.485007 7.591861 2.757420 5.630993 41 H 3.369537 5.286005 4.249672 3.171715 4.523302 42 H 3.390725 7.995021 4.866421 6.933420 6.065598 43 H 2.136391 8.009486 4.124304 6.557275 4.577722 44 H 2.810483 5.155358 2.679582 3.643514 2.559706 45 H 4.108231 4.599238 3.788105 2.557032 3.021678 46 H 4.247138 7.422182 6.262503 2.650225 3.062922 47 H 4.426892 8.598784 6.839807 3.879763 2.513160 48 H 3.063294 7.888984 5.746164 3.745569 2.475810 36 37 38 39 40 36 H 0.000000 37 H 2.314152 0.000000 38 H 4.713179 2.457105 0.000000 39 H 6.301602 4.959886 4.306228 0.000000 40 H 4.762617 4.300890 4.958994 2.472737 0.000000 41 H 8.210023 8.805622 10.089246 7.332074 5.432596 42 H 11.095922 12.248500 13.923245 11.574463 9.490960 43 H 9.732657 11.174010 13.142907 11.547900 9.238982 44 H 6.034335 7.105939 9.061059 8.309039 6.116334 45 H 4.832348 5.524642 7.343213 6.681226 4.608874 46 H 5.807822 6.878200 8.455143 6.377754 4.041349 47 H 5.371821 6.966364 8.865921 7.544142 5.156297 48 H 6.702873 8.112662 9.925179 8.088163 5.703054 41 42 43 44 45 41 H 0.000000 42 H 4.291368 0.000000 43 H 4.953902 2.522751 0.000000 44 H 4.478603 5.991679 4.535308 0.000000 45 H 4.566758 7.200985 6.088008 1.772083 0.000000 46 H 3.494755 6.391883 6.055309 4.767003 4.408889 47 H 4.896537 6.871381 5.982709 4.908203 4.823743 48 H 3.557166 5.129615 4.540510 4.415203 4.738115 46 47 48 46 H 0.000000 47 H 1.775343 0.000000 48 H 1.774752 1.771020 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294939 0.0722201 0.0655349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2225454235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.003235 0.000637 -0.000292 Rot= 1.000000 -0.000010 -0.000027 0.000084 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2076 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2420 1731. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796132 A.U. after 7 cycles NFock= 7 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 -0.000016906 -0.000012198 0.000006503 2 9 0.000012797 0.000006194 -0.000006833 3 9 0.000016033 -0.000003090 -0.000011144 4 8 0.000017401 0.000004947 -0.000027710 5 7 -0.000038854 0.000034129 -0.000017422 6 7 0.000025546 0.000020150 -0.000014163 7 7 0.000024496 -0.000014843 -0.000002998 8 7 -0.000033090 0.000006867 -0.000018126 9 7 -0.000002653 0.000004846 -0.000003311 10 6 0.000024315 -0.000000217 0.000034471 11 6 -0.000025797 -0.000029694 0.000019273 12 6 0.000002765 -0.000038879 -0.000017407 13 6 -0.000014399 0.000049919 -0.000027661 14 6 -0.000015364 -0.000029090 -0.000000566 15 6 0.000014480 0.000003063 0.000005283 16 6 0.000053111 0.000007861 0.000006386 17 6 0.000003902 0.000024709 -0.000013519 18 6 0.000004198 -0.000023216 0.000024296 19 6 0.000008306 -0.000015998 0.000007002 20 6 0.000001559 0.000001021 -0.000003630 21 6 -0.000002650 -0.000002326 -0.000027443 22 6 0.000022134 -0.000009556 -0.000005905 23 6 -0.000015796 0.000009258 0.000003594 24 6 -0.000000254 -0.000000611 0.000006032 25 6 -0.000012619 0.000009916 0.000009163 26 6 -0.000001943 -0.000011145 0.000008047 27 6 0.000007210 0.000004897 -0.000004914 28 6 -0.000028640 0.000004646 0.000028726 29 6 0.000008897 0.000001387 -0.000006177 30 6 0.000002297 0.000001410 -0.000007379 31 6 -0.000017600 0.000003913 0.000013646 32 1 0.000006053 0.000003868 -0.000000175 33 1 -0.000006605 0.000003865 0.000003262 34 1 -0.000008775 -0.000021053 0.000037626 35 1 0.000003375 -0.000003527 0.000004458 36 1 0.000002763 0.000001844 0.000001481 37 1 -0.000001302 -0.000003436 0.000001175 38 1 0.000002056 -0.000001741 -0.000003255 39 1 -0.000004188 0.000000132 0.000003157 40 1 -0.000003561 -0.000001094 -0.000001905 41 1 0.000000775 -0.000000441 -0.000005166 42 1 -0.000001773 0.000001129 0.000002001 43 1 0.000000603 0.000001261 -0.000000819 44 1 -0.000002464 0.000005074 -0.000006535 45 1 0.000004817 0.000004749 0.000006637 46 1 -0.000005319 0.000000305 -0.000003822 47 1 -0.000007660 -0.000003724 -0.000000447 48 1 -0.000001679 0.000004519 0.000006213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053111 RMS 0.000014839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044027 RMS 0.000008308 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= -2.75D-07 DEPred=-2.78D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.07D-03 DXMaxT set to 7.24D-02 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00292 0.00319 0.00678 0.00837 Eigenvalues --- 0.00931 0.01126 0.01287 0.01557 0.01606 Eigenvalues --- 0.01792 0.01875 0.02055 0.02065 0.02069 Eigenvalues --- 0.02130 0.02136 0.02150 0.02173 0.02174 Eigenvalues --- 0.02178 0.02203 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02236 0.02248 0.02258 0.02261 Eigenvalues --- 0.02383 0.02458 0.02493 0.02841 0.03094 Eigenvalues --- 0.04375 0.04572 0.04842 0.05105 0.05428 Eigenvalues --- 0.05552 0.05615 0.05752 0.05942 0.06571 Eigenvalues --- 0.06992 0.08237 0.08451 0.09626 0.12720 Eigenvalues --- 0.15425 0.15660 0.15753 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16019 0.16031 0.16143 0.16816 0.18175 Eigenvalues --- 0.18959 0.19455 0.20549 0.22012 0.22151 Eigenvalues --- 0.22349 0.22765 0.22895 0.23405 0.23639 Eigenvalues --- 0.23956 0.24593 0.24905 0.24976 0.25024 Eigenvalues --- 0.25039 0.25119 0.25166 0.25779 0.26201 Eigenvalues --- 0.27372 0.27500 0.29113 0.29654 0.30650 Eigenvalues --- 0.30971 0.32664 0.33589 0.34377 0.34463 Eigenvalues --- 0.34535 0.34598 0.34701 0.34793 0.35324 Eigenvalues --- 0.35414 0.35448 0.35460 0.35486 0.35494 Eigenvalues --- 0.35669 0.35824 0.35869 0.35971 0.36210 Eigenvalues --- 0.38806 0.39522 0.40978 0.41622 0.42340 Eigenvalues --- 0.42950 0.43258 0.45364 0.46254 0.46521 Eigenvalues --- 0.46727 0.46835 0.46878 0.47378 0.47567 Eigenvalues --- 0.47760 0.48002 0.50012 0.50799 0.52029 Eigenvalues --- 0.53306 0.54020 0.55245 0.56245 0.59563 Eigenvalues --- 0.63253 0.64852 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.33718892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05735 0.11566 -0.05868 -0.05912 -0.22785 RFO-DIIS coefs: -0.00706 0.18359 -0.00826 -0.01504 0.01942 Iteration 1 RMS(Cart)= 0.00060488 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28356 0.00001 0.00009 0.00000 0.00009 3.28365 R2 3.24067 -0.00001 0.00001 -0.00001 -0.00001 3.24067 R3 2.56018 -0.00001 -0.00000 -0.00002 -0.00002 2.56016 R4 2.54037 0.00002 0.00002 0.00002 0.00004 2.54042 R5 2.65233 0.00002 -0.00002 0.00005 0.00003 2.65236 R6 1.84726 0.00004 -0.00015 0.00014 -0.00001 1.84724 R7 2.55186 0.00004 -0.00001 0.00006 0.00006 2.55191 R8 2.54359 -0.00003 0.00002 -0.00007 -0.00005 2.54354 R9 2.73229 0.00001 0.00004 0.00000 0.00004 2.73233 R10 2.49776 -0.00000 -0.00001 0.00000 -0.00001 2.49775 R11 2.56658 -0.00000 0.00001 -0.00000 0.00001 2.56659 R12 2.49814 0.00004 -0.00002 0.00006 0.00005 2.49818 R13 2.46588 -0.00003 -0.00003 -0.00003 -0.00006 2.46581 R14 2.60518 0.00001 0.00002 0.00000 0.00002 2.60520 R15 2.19796 -0.00001 0.00001 -0.00001 0.00000 2.19796 R16 2.04445 0.00000 -0.00001 0.00002 0.00001 2.04446 R17 2.04290 0.00000 -0.00001 0.00002 0.00001 2.04291 R18 2.93709 -0.00001 -0.00002 -0.00003 -0.00005 2.93704 R19 2.06200 0.00001 0.00000 0.00001 0.00001 2.06202 R20 2.06228 0.00000 -0.00001 0.00002 0.00001 2.06229 R21 2.95957 0.00002 -0.00002 0.00006 0.00004 2.95961 R22 2.88189 -0.00001 -0.00005 -0.00001 -0.00006 2.88184 R23 2.89973 -0.00001 -0.00002 -0.00001 -0.00002 2.89971 R24 2.84273 -0.00000 -0.00000 -0.00003 -0.00003 2.84270 R25 2.06632 -0.00001 -0.00001 -0.00000 -0.00002 2.06631 R26 2.06440 -0.00000 -0.00000 -0.00001 -0.00002 2.06439 R27 2.06549 0.00001 -0.00000 0.00003 0.00002 2.06551 R28 2.06493 -0.00001 0.00001 -0.00002 -0.00001 2.06492 R29 2.59247 -0.00000 0.00000 -0.00000 -0.00000 2.59246 R30 2.04199 -0.00000 0.00000 -0.00001 -0.00000 2.04199 R31 2.77700 -0.00001 0.00002 -0.00003 -0.00001 2.77699 R32 2.70071 0.00001 -0.00002 0.00003 0.00002 2.70073 R33 2.65154 -0.00002 0.00001 -0.00005 -0.00003 2.65151 R34 2.65039 -0.00002 0.00003 -0.00006 -0.00002 2.65037 R35 2.61764 0.00001 -0.00001 0.00003 0.00002 2.61766 R36 2.05047 0.00000 -0.00000 0.00000 -0.00000 2.05047 R37 2.65093 -0.00002 0.00002 -0.00006 -0.00004 2.65089 R38 2.04971 -0.00000 0.00000 -0.00001 -0.00001 2.04970 R39 2.64903 -0.00001 0.00001 -0.00003 -0.00001 2.64902 R40 2.61955 0.00001 -0.00001 0.00002 0.00001 2.61956 R41 2.04995 -0.00001 0.00000 -0.00002 -0.00001 2.04993 R42 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R43 2.63792 0.00000 0.00001 -0.00000 0.00001 2.63793 R44 2.63944 0.00001 -0.00003 0.00003 0.00000 2.63944 R45 2.62048 -0.00001 -0.00001 -0.00002 -0.00003 2.62045 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61994 -0.00001 0.00001 -0.00002 -0.00000 2.61993 R48 2.62935 -0.00000 -0.00001 -0.00000 -0.00001 2.62934 R49 2.04878 -0.00000 0.00000 -0.00001 -0.00000 2.04877 R50 2.61847 0.00001 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3.11213 0.00000 0.00001 0.00007 0.00008 3.11221 D81 -3.13299 -0.00000 0.00005 -0.00007 -0.00003 -3.13302 D82 0.00016 -0.00000 0.00008 -0.00008 -0.00001 0.00015 D83 0.00732 -0.00000 0.00002 -0.00006 -0.00004 0.00728 D84 3.14047 -0.00000 0.00005 -0.00007 -0.00002 3.14045 D85 0.00640 -0.00000 0.00000 -0.00003 -0.00003 0.00637 D86 3.13845 -0.00000 0.00002 -0.00003 -0.00001 3.13843 D87 -3.11645 -0.00000 -0.00003 -0.00002 -0.00006 -3.11651 D88 0.01559 -0.00000 -0.00002 -0.00002 -0.00004 0.01555 D89 3.13910 0.00000 0.00002 -0.00002 0.00000 3.13910 D90 0.00095 -0.00000 0.00002 -0.00002 -0.00001 0.00094 D91 0.00702 -0.00000 0.00001 -0.00003 -0.00001 0.00701 D92 -3.13113 -0.00000 0.00000 -0.00002 -0.00002 -3.13115 D93 3.14098 0.00000 -0.00002 0.00004 0.00001 3.14099 D94 0.00301 0.00000 -0.00002 0.00002 0.00001 0.00301 D95 -0.00405 0.00000 -0.00002 0.00004 0.00002 -0.00403 D96 3.14116 0.00000 -0.00001 0.00002 0.00001 3.14117 D97 -0.00015 0.00000 -0.00000 0.00001 0.00000 -0.00014 D98 -3.13326 0.00000 -0.00003 0.00002 -0.00002 -3.13327 D99 3.13781 0.00000 -0.00001 0.00002 0.00001 3.13782 D100 0.00470 0.00000 -0.00004 0.00003 -0.00001 0.00470 D101 -3.12858 0.00000 -0.00010 0.00012 0.00002 -3.12856 D102 0.01279 0.00000 -0.00008 0.00013 0.00005 0.01284 D103 0.00019 -0.00000 0.00002 -0.00007 -0.00005 0.00014 D104 3.14156 -0.00000 0.00005 -0.00007 -0.00002 3.14154 D105 -0.01052 0.00000 0.00022 -0.00014 0.00008 -0.01045 D106 3.12891 -0.00000 0.00009 -0.00009 -0.00000 3.12891 D107 -3.13896 0.00001 0.00009 0.00005 0.00015 -3.13882 D108 0.00047 0.00000 -0.00003 0.00010 0.00007 0.00054 D109 3.14100 -0.00000 -0.00001 -0.00001 -0.00001 3.14099 D110 -0.00073 0.00000 -0.00001 0.00001 -0.00000 -0.00073 D111 -0.00036 -0.00000 -0.00003 -0.00001 -0.00004 -0.00040 D112 3.14109 -0.00000 -0.00003 0.00000 -0.00003 3.14106 D113 -3.14114 0.00000 0.00000 0.00004 0.00004 -3.14110 D114 0.00025 0.00000 -0.00001 0.00003 0.00002 0.00027 D115 0.00059 0.00000 0.00001 0.00003 0.00003 0.00062 D116 -3.14121 -0.00000 -0.00001 0.00001 0.00000 -3.14120 D117 0.00007 -0.00000 -0.00001 0.00001 -0.00001 0.00006 D118 -3.14079 -0.00000 -0.00003 -0.00002 -0.00005 -3.14084 D119 -3.14132 0.00000 -0.00000 0.00002 0.00002 -3.14130 D120 0.00101 -0.00000 -0.00002 -0.00000 -0.00003 0.00099 D121 3.13887 -0.00001 -0.00010 -0.00002 -0.00012 3.13875 D122 -0.00060 -0.00000 0.00003 -0.00007 -0.00004 -0.00065 D123 -0.00345 -0.00000 -0.00008 0.00000 -0.00008 -0.00353 D124 3.14027 0.00000 0.00005 -0.00005 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003836 0.000006 NO RMS Displacement 0.000605 0.000004 NO Predicted change in Energy=-6.321382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965160 7.977607 6.696744 2 9 0 -1.998339 10.815084 2.790319 3 9 0 2.386669 9.352807 -0.045652 4 8 0 1.084231 8.429721 4.475446 5 7 0 1.111639 11.211253 5.092919 6 7 0 2.119557 10.938354 5.949218 7 7 0 2.690080 12.640286 4.571522 8 7 0 -0.488274 7.380220 6.491745 9 7 0 3.764954 4.201523 11.975147 10 6 0 3.038830 11.820096 5.596372 11 6 0 1.469527 12.223585 4.281273 12 6 0 -0.110445 10.438771 5.112264 13 6 0 -0.053731 9.196417 4.180107 14 6 0 -1.351783 8.342717 4.377885 15 6 0 -1.366735 7.117181 3.454626 16 6 0 -1.473974 7.894364 5.808597 17 6 0 -2.183332 7.277204 8.052847 18 6 0 -0.863364 7.031032 7.771570 19 6 0 2.980845 4.683949 11.264328 20 6 0 0.124353 6.435410 8.682142 21 6 0 -0.109165 6.367291 10.064012 22 6 0 0.821165 5.791714 10.913716 23 6 0 2.016559 5.276001 10.391321 24 6 0 2.265485 5.345870 9.013570 25 6 0 1.325432 5.920838 8.172558 26 6 0 0.069038 9.647154 2.728420 27 6 0 1.185679 9.288545 1.971361 28 6 0 1.298869 9.714465 0.656572 29 6 0 0.333174 10.497237 0.042707 30 6 0 -0.785452 10.862254 0.785266 31 6 0 -0.896398 10.436347 2.099157 32 1 0 3.993203 11.876235 6.102820 33 1 0 0.818375 12.622169 3.515878 34 1 0 0.904998 7.986793 5.328227 35 1 0 -2.211191 8.976259 4.141965 36 1 0 -2.733533 7.069063 8.959267 37 1 0 -1.018459 6.782967 10.485620 38 1 0 0.632851 5.746396 11.980937 39 1 0 3.190060 4.947418 8.609668 40 1 0 1.513530 5.968415 7.105865 41 1 0 1.959883 8.677392 2.417962 42 1 0 0.455495 10.811330 -0.987729 43 1 0 -1.573335 11.472672 0.357898 44 1 0 -0.940893 11.088880 4.832320 45 1 0 -0.255256 10.114600 6.144210 46 1 0 -0.485428 6.497206 3.634414 47 1 0 -2.260676 6.515094 3.636434 48 1 0 -1.368917 7.424826 2.406124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924040 0.000000 3 F 8.717406 5.423033 0.000000 4 O 4.640705 4.246392 4.794659 0.000000 5 N 5.445090 3.889843 5.611100 2.849376 0.000000 6 N 5.931203 5.191426 6.206752 3.088227 1.350415 7 N 7.631440 5.337164 5.676079 4.507420 2.192137 8 N 2.556142 5.270592 7.409046 2.763999 4.381010 9 N 9.349587 12.701015 13.150475 9.017175 10.175531 10 C 7.212727 5.852952 6.192355 4.070820 2.082839 11 C 6.597672 4.029009 5.273025 3.818319 1.345983 12 C 4.088680 3.016154 5.832580 2.422616 1.445888 13 C 4.036753 2.886710 4.882320 1.403569 2.500176 14 C 2.848403 3.008487 5.879114 2.439519 3.848145 15 C 3.715727 3.809818 5.598036 2.961768 5.058435 16 C 1.737633 4.232678 7.162671 2.933993 4.266069 17 C 1.714886 6.343896 9.527787 4.980268 5.924082 18 C 2.543384 6.357678 8.778514 4.076014 5.343224 19 C 8.189382 11.584123 12.250180 7.982285 9.175288 20 C 3.983122 7.642050 9.476479 4.753413 6.055240 21 C 4.699821 8.732608 10.832719 6.075351 7.047417 22 C 6.074310 9.958585 11.629270 6.962730 7.958483 23 C 6.765064 10.226244 11.211054 6.768513 8.007444 24 C 6.297092 9.317797 9.906550 5.612492 7.148816 25 C 4.981718 7.998099 8.969036 4.474518 6.125224 26 C 5.267005 2.375277 3.626779 2.358995 3.020643 27 C 6.424739 3.624774 2.348372 2.649209 3.666935 28 C 7.594886 4.078703 1.344331 4.034901 4.685788 29 C 7.842433 3.617507 2.352525 4.948524 5.159503 30 C 6.929494 2.343835 3.609876 4.798996 4.719813 31 C 5.609187 1.354777 4.068513 3.687301 3.687181 32 H 7.998178 6.928006 6.837568 4.794676 3.124981 33 H 6.782699 3.424306 5.082595 4.309069 2.136293 34 H 4.105003 4.782213 5.739331 0.977520 3.239631 35 H 2.844762 2.292058 6.230429 3.357041 4.115910 36 H 2.449104 7.254591 10.607569 6.044118 6.847754 37 H 4.424070 8.742756 11.362512 6.576877 7.295770 38 H 6.771017 10.820453 12.677575 7.983506 8.805605 39 H 7.122364 9.757756 9.745124 5.801098 7.478167 40 H 4.925738 7.378845 7.959941 3.627868 5.630347 41 H 6.561534 4.513967 2.589928 2.249743 3.780921 42 H 8.875922 4.504993 2.596966 5.992799 6.129009 43 H 7.371135 2.555333 4.509802 5.768571 5.449574 44 H 4.153763 2.315799 6.154773 3.361490 2.072625 45 H 3.495084 3.844165 6.773071 2.723567 2.043590 46 H 4.209338 4.652469 5.472320 2.627884 5.186530 47 H 3.464208 4.390290 6.573294 3.944381 5.962195 48 H 4.611180 3.469528 4.881879 3.363011 5.263939 6 7 8 9 10 6 N 0.000000 7 N 2.262767 0.000000 8 N 4.444708 6.438748 0.000000 9 N 9.187166 11.277487 7.632938 0.000000 10 C 1.321753 1.358181 5.740614 9.962865 0.000000 11 C 2.203725 1.321981 5.672509 11.349809 2.086864 12 C 2.433718 3.603055 3.376456 10.050926 3.472801 13 C 3.299588 4.420626 2.971712 10.014687 4.295746 14 C 4.610490 5.902817 2.477995 10.052307 5.731871 15 C 5.742698 6.943334 3.172535 10.365064 6.790691 16 C 4.711594 6.433776 1.304853 8.894367 5.985132 17 C 6.028609 8.039429 2.306702 7.760564 7.344597 18 C 5.242704 7.370956 1.378613 6.862762 6.549330 19 C 8.252865 10.401033 6.487080 1.163110 9.113379 20 C 5.632603 7.872778 2.462887 5.393339 6.856457 21 C 6.541662 8.795094 3.732404 4.832368 7.720282 22 C 7.267734 9.519412 4.877684 3.510161 8.338679 23 C 7.197578 9.410440 5.090050 2.592275 8.176904 24 C 6.378669 8.551057 4.252219 3.511249 7.361447 25 C 5.545209 7.744721 2.871316 4.833941 6.661360 26 C 4.030555 4.384715 4.428567 11.349742 4.665457 27 C 4.406512 4.500914 5.184370 11.515475 4.794123 28 C 5.493954 5.081607 6.533898 12.829038 5.644711 29 C 6.186488 5.536951 7.209762 13.921072 6.317731 30 C 5.925477 5.438424 6.691546 13.794381 6.220075 31 C 4.916398 4.881881 5.366685 12.575229 5.443463 32 H 2.100895 2.150994 6.359956 9.666308 1.081882 33 H 3.232561 2.148951 6.167751 12.294260 3.146775 34 H 3.251538 5.041241 1.913874 8.166343 4.395378 35 H 5.086390 6.134498 3.322236 10.948568 6.145358 36 H 6.898137 8.927844 3.350622 7.716777 8.197655 37 H 6.906036 9.112519 4.072940 5.635918 8.107960 38 H 8.096193 10.327504 5.835882 3.492382 9.134617 39 H 6.641934 8.702690 4.892266 3.494754 7.505766 40 H 5.138617 7.233327 2.525381 5.648073 6.232758 41 H 4.196095 4.568975 4.926646 10.706608 4.598152 42 H 7.134877 6.264481 8.282859 14.922406 7.144341 43 H 6.722039 6.106935 7.453161 14.708073 6.988159 44 H 3.261361 3.957125 4.088118 10.981832 4.117844 45 H 2.521176 4.186578 2.766209 9.226396 3.749645 46 H 5.645180 6.978499 2.990663 9.638657 6.678534 47 H 6.640831 7.931100 3.470253 10.544902 7.750430 48 H 6.088337 6.954526 4.179692 11.327511 6.994591 11 12 13 14 15 11 C 0.000000 12 C 2.524365 0.000000 13 C 3.390324 1.554212 0.000000 14 C 4.798985 2.544341 1.566160 0.000000 15 C 5.899414 3.919054 2.563888 1.534461 0.000000 16 C 5.453354 2.969528 2.522779 1.504291 2.481269 17 C 7.213518 4.789509 4.818370 3.915628 4.672908 18 C 6.677362 4.387650 4.271182 3.670990 4.347046 19 C 10.387168 8.973401 8.930689 8.920838 9.263558 20 C 7.394600 5.368990 5.284240 4.933906 5.478601 21 C 8.380246 6.410675 6.528963 6.146418 6.769623 22 C 9.261676 7.491320 7.595982 7.344822 7.885543 23 C 9.268272 7.684190 7.631182 7.543997 7.934378 24 C 8.386367 6.841262 6.600594 6.599644 6.872585 25 C 7.408609 5.642593 5.345201 5.237607 5.562183 26 C 3.318240 2.518250 1.525002 2.537917 2.998263 27 C 3.745760 3.587231 2.534400 3.622797 3.664657 28 C 4.411719 4.729056 3.809619 4.770305 4.656225 29 C 4.715614 5.089266 4.354298 5.125895 5.094670 30 C 4.377238 4.399760 3.851672 4.424444 4.635617 31 C 3.681501 3.113927 2.564735 3.127820 3.615989 32 H 3.131713 4.459532 5.220721 6.635512 7.641365 33 H 1.081063 2.859787 3.596881 4.875074 5.923120 34 H 4.400592 2.662697 1.923676 2.474448 3.070403 35 H 4.910419 2.737436 2.168999 1.093442 2.154464 36 H 8.131325 5.747604 5.877699 4.951817 5.671994 37 H 8.618836 6.562191 6.820186 6.312556 7.047544 38 H 10.096476 8.351619 8.557277 8.275630 8.864275 39 H 8.639320 7.299323 6.942419 7.075619 7.214340 40 H 6.863484 5.157113 4.629941 4.614022 4.790316 41 H 4.035822 3.827267 2.725653 3.862698 3.817763 42 H 5.548432 6.137508 5.438178 6.176577 6.058199 43 H 5.021528 5.080649 4.701044 5.099608 5.348151 44 H 2.720539 1.091171 2.189487 2.813672 4.225373 45 H 3.300489 1.091316 2.177470 2.731638 4.177771 46 H 6.085367 4.226178 2.787450 2.170076 1.092426 47 H 6.849606 4.711349 3.515064 2.171645 1.093021 48 H 5.882265 4.241557 2.831124 2.175008 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433255 0.000000 18 C 2.229674 1.371872 0.000000 19 C 7.740618 6.611150 5.699657 0.000000 20 C 3.597284 2.535752 1.469520 4.230230 0.000000 21 C 4.722627 3.029009 2.502930 3.717870 1.403117 22 C 5.979217 4.406615 3.774471 2.452404 2.424833 23 C 6.327796 5.206953 4.270501 1.429165 2.801065 24 C 5.545289 4.944189 3.764575 2.452710 2.425157 25 C 4.161706 3.763706 2.486795 3.718780 1.402516 26 C 3.865314 6.248148 5.757328 10.294355 6.764995 27 C 4.872564 7.237416 6.552660 10.525405 7.368946 28 C 6.127380 8.530582 7.905646 11.860000 8.748797 29 C 6.579227 8.992428 8.554625 12.912368 9.548920 30 C 5.875057 8.223405 7.968235 12.734488 9.098645 31 C 4.533786 6.861691 6.616156 11.494496 7.770786 32 H 6.769925 7.943757 7.060237 8.910388 7.157058 33 H 5.732675 7.626466 7.224955 11.301774 8.089990 34 H 2.428746 4.179097 3.163938 7.103184 3.776896 35 H 2.119351 4.264101 4.332964 9.803530 5.702971 36 H 3.492038 1.080574 2.215763 6.607283 2.940378 37 H 4.828793 2.742187 2.729773 4.583306 2.163180 38 H 6.866604 5.069926 4.648410 2.674958 3.408132 39 H 6.187383 5.883137 4.634016 2.675893 3.408509 40 H 3.783829 4.034413 2.687367 4.593004 2.152335 41 H 4.888857 7.132930 6.272347 9.759515 6.901855 42 H 7.643402 10.059098 9.630958 13.929647 10.619073 43 H 6.521065 8.785573 8.671491 13.630023 9.876699 44 H 3.382635 5.142404 5.011120 9.888068 6.132753 45 H 2.554870 3.925709 3.539278 8.135104 4.485715 46 H 2.767011 4.797272 4.188539 8.574294 5.084801 47 H 2.690647 4.482353 4.395227 9.434585 5.581565 48 H 3.436325 5.707061 5.403579 10.242100 6.526653 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.411793 1.402790 0.000000 24 C 2.790285 2.428042 1.401800 0.000000 25 C 2.415572 2.790144 2.411717 1.386213 0.000000 26 C 8.037423 9.079052 9.034372 7.926445 6.715847 27 C 8.700652 9.608663 9.364112 8.142688 7.058033 28 C 10.083950 10.992050 10.722890 9.479366 8.419166 29 C 10.847980 11.855755 11.712767 10.523631 9.382030 30 C 10.332337 11.440153 11.460095 10.365505 9.134852 31 C 8.978634 10.110345 10.191882 9.149839 7.887493 32 H 7.928993 8.380211 8.115507 7.355484 6.845989 33 H 9.102851 10.068919 10.132796 9.233811 8.176161 34 H 5.106758 6.001924 5.849691 4.733620 3.540503 35 H 6.804106 8.074226 8.403584 7.546713 6.171627 36 H 2.932619 4.252925 5.275341 5.287960 4.290982 37 H 1.085060 2.133089 3.389863 3.875108 3.404019 38 H 2.147254 1.084655 2.159351 3.410451 3.874770 39 H 3.875054 3.410738 2.158555 1.084777 2.148359 40 H 3.397481 3.874316 3.395099 2.142975 1.084195 41 H 8.251037 9.044427 8.668744 7.395572 6.412215 42 H 11.925154 12.921867 12.749885 11.540073 10.420391 43 H 11.064238 12.224247 12.327029 11.278072 10.014721 44 H 7.096180 8.255192 8.569631 7.793963 6.557597 45 H 5.424805 6.526424 6.827235 6.109676 4.919391 46 H 6.441908 7.429208 7.308014 6.150481 4.919976 47 H 6.779720 7.935985 8.090648 7.125083 5.812894 48 H 7.832535 8.935471 8.935450 7.822358 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395931 0.000000 28 C 2.410304 1.386683 0.000000 29 C 2.829393 2.430516 1.386409 0.000000 30 C 2.445909 2.787246 2.382934 1.391386 0.000000 31 C 1.396733 2.380929 2.724218 2.396778 1.385647 32 H 5.635108 5.625591 6.449364 7.212657 7.220809 33 H 3.167383 3.692356 4.106245 4.100448 3.622955 34 H 3.196032 3.611355 4.996432 5.879288 5.635990 35 H 2.765440 4.043238 5.001343 5.058764 4.105745 36 H 7.302357 8.313672 9.601726 10.033051 9.219415 37 H 8.340287 9.144876 10.515411 11.165893 10.525766 38 H 10.056981 10.632217 12.017919 12.852301 12.390586 39 H 8.149686 8.181078 9.463248 10.599770 10.583537 40 H 5.897601 6.123224 7.461389 8.472996 8.317748 41 H 2.147583 1.082752 2.148244 3.405856 3.869907 42 H 3.913363 3.407089 2.148981 1.084165 2.164729 43 H 3.413104 3.871154 3.380836 2.164623 1.084442 44 H 2.743161 3.993570 4.933804 4.991361 4.056374 45 H 3.462845 4.491250 5.717480 6.141743 5.436762 46 H 3.324218 3.653754 4.733076 5.437897 5.221236 47 H 4.007725 4.726718 5.637899 5.958221 5.404003 48 H 2.666521 3.191932 3.926889 4.233505 3.844935 31 32 33 34 35 31 C 0.000000 32 H 6.481573 0.000000 33 H 3.118552 4.162717 0.000000 34 H 4.435339 5.026407 4.977833 0.000000 35 H 2.834361 7.123855 4.781518 3.478059 0.000000 36 H 7.859693 8.747409 8.548890 5.221646 5.207363 37 H 9.148489 8.382546 9.276182 5.634500 6.817265 38 H 11.044628 9.133408 10.907240 7.025098 8.942598 39 H 9.445329 7.412006 9.511750 5.022666 8.084890 40 H 7.130027 6.485153 7.592344 2.757564 5.630752 41 H 3.369555 5.286318 4.250850 3.171648 4.523204 42 H 3.390736 7.995329 4.867576 6.933351 6.065679 43 H 2.136399 8.009577 4.124859 6.557260 4.578003 44 H 2.810331 5.155521 2.679369 3.643649 2.559964 45 H 4.108167 4.599399 3.787970 2.557260 3.021670 46 H 4.247675 7.421934 6.263316 2.649746 3.062935 47 H 4.427268 8.598598 6.840428 3.879375 2.513035 48 H 3.063782 7.888785 5.747015 3.745021 2.475786 36 37 38 39 40 36 H 0.000000 37 H 2.313674 0.000000 38 H 4.713012 2.457087 0.000000 39 H 6.301790 4.959846 4.306175 0.000000 40 H 4.762779 4.300838 4.958953 2.472775 0.000000 41 H 8.209966 8.806048 10.089710 7.332344 5.432699 42 H 11.095818 12.248999 13.923767 11.574685 9.491023 43 H 9.732491 11.174614 13.143536 11.548185 9.239082 44 H 6.033587 7.106807 9.062092 8.309674 6.116564 45 H 4.831325 5.525405 7.344203 6.681950 4.609146 46 H 5.808188 6.877849 8.454508 6.376849 4.040596 47 H 5.372431 6.966076 8.865332 7.543288 5.155622 48 H 6.703165 8.112525 9.924779 8.087384 5.702385 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953896 2.522744 0.000000 44 H 4.478716 5.991653 4.535167 0.000000 45 H 4.566983 7.201052 6.087948 1.772110 0.000000 46 H 3.494640 6.392277 6.055936 4.767168 4.408809 47 H 4.896257 6.871544 5.983212 4.908308 4.823598 48 H 3.556680 5.129827 4.541154 4.415306 4.737976 46 47 48 46 H 0.000000 47 H 1.775340 0.000000 48 H 1.774747 1.771019 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295044 0.0722103 0.0655343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1902800076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.001314 0.000226 -0.000090 Rot= 1.000000 -0.000003 -0.000015 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2435 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2127 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796137 A.U. after 7 cycles NFock= 7 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 0.000000672 -0.000002396 0.000009468 2 9 0.000005126 -0.000003946 -0.000001159 3 9 0.000003842 0.000000199 -0.000004419 4 8 0.000015652 0.000002992 -0.000026840 5 7 -0.000002975 0.000016947 0.000001783 6 7 0.000002959 0.000001402 0.000014690 7 7 -0.000005525 0.000019235 0.000009695 8 7 -0.000005084 0.000007282 -0.000011737 9 7 -0.000002974 0.000004744 -0.000005646 10 6 -0.000002645 -0.000020038 -0.000014069 11 6 0.000007749 -0.000022051 -0.000007315 12 6 0.000003665 -0.000007565 -0.000003422 13 6 0.000002617 0.000020539 -0.000011726 14 6 -0.000002764 -0.000016781 -0.000004640 15 6 0.000001214 0.000002347 0.000003834 16 6 -0.000001106 -0.000003305 0.000005696 17 6 -0.000001721 0.000012039 -0.000011584 18 6 0.000003263 -0.000010054 0.000014425 19 6 0.000002447 -0.000012287 0.000006811 20 6 0.000002281 0.000002364 -0.000008742 21 6 -0.000002194 -0.000003459 -0.000006201 22 6 0.000002535 -0.000000119 -0.000003750 23 6 -0.000001888 0.000002810 -0.000000719 24 6 -0.000003875 0.000001717 -0.000002297 25 6 -0.000000675 0.000004349 0.000003891 26 6 0.000000613 0.000001727 0.000002802 27 6 0.000004307 -0.000000407 -0.000001624 28 6 -0.000009980 0.000002364 0.000006526 29 6 0.000006387 0.000000798 -0.000001734 30 6 -0.000000264 0.000000818 0.000001722 31 6 -0.000010368 0.000008913 0.000000259 32 1 -0.000000029 0.000000802 0.000000023 33 1 -0.000000993 0.000000958 0.000000211 34 1 -0.000002639 -0.000019501 0.000039120 35 1 -0.000000955 0.000004784 0.000002332 36 1 -0.000001766 0.000000107 -0.000000326 37 1 0.000000003 -0.000003667 0.000002837 38 1 -0.000000650 -0.000001390 -0.000000153 39 1 -0.000000271 -0.000001020 -0.000000892 40 1 0.000000986 -0.000003317 -0.000000626 41 1 -0.000001730 0.000000580 -0.000000450 42 1 -0.000000437 0.000000618 0.000001077 43 1 0.000000084 0.000001172 -0.000000440 44 1 -0.000000496 0.000001542 0.000001220 45 1 0.000000418 0.000002292 0.000003155 46 1 -0.000000861 0.000001841 -0.000001064 47 1 -0.000001162 0.000000180 -0.000001025 48 1 -0.000000795 0.000002843 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039120 RMS 0.000007531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043503 RMS 0.000004345 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= -4.98D-08 DEPred=-6.32D-08 R= 7.88D-01 Trust test= 7.88D-01 RLast= 3.33D-03 DXMaxT set to 7.24D-02 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00306 0.00327 0.00661 0.00824 Eigenvalues --- 0.00946 0.01027 0.01306 0.01550 0.01615 Eigenvalues --- 0.01792 0.01873 0.02051 0.02067 0.02071 Eigenvalues --- 0.02129 0.02137 0.02168 0.02173 0.02175 Eigenvalues --- 0.02175 0.02202 0.02207 0.02208 0.02224 Eigenvalues --- 0.02228 0.02236 0.02253 0.02259 0.02269 Eigenvalues --- 0.02387 0.02465 0.02495 0.03071 0.03512 Eigenvalues --- 0.04366 0.04650 0.04789 0.05180 0.05467 Eigenvalues --- 0.05548 0.05603 0.05939 0.05945 0.06548 Eigenvalues --- 0.06958 0.08314 0.08463 0.09594 0.12689 Eigenvalues --- 0.15325 0.15691 0.15778 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16004 Eigenvalues --- 0.16015 0.16037 0.16184 0.16802 0.18179 Eigenvalues --- 0.18958 0.19464 0.20638 0.22027 0.22295 Eigenvalues --- 0.22560 0.22903 0.23182 0.23386 0.23789 Eigenvalues --- 0.23969 0.24571 0.24833 0.24978 0.25007 Eigenvalues --- 0.25040 0.25106 0.25180 0.25801 0.26491 Eigenvalues --- 0.27374 0.27768 0.29114 0.29668 0.30647 Eigenvalues --- 0.31090 0.33144 0.33787 0.34456 0.34466 Eigenvalues --- 0.34532 0.34587 0.34701 0.34798 0.35323 Eigenvalues --- 0.35414 0.35448 0.35459 0.35487 0.35492 Eigenvalues --- 0.35667 0.35828 0.35885 0.35990 0.36281 Eigenvalues --- 0.39184 0.39678 0.40978 0.41626 0.42339 Eigenvalues --- 0.42929 0.43223 0.45372 0.46245 0.46405 Eigenvalues --- 0.46666 0.46775 0.46874 0.47387 0.47606 Eigenvalues --- 0.47775 0.48008 0.49698 0.51151 0.52187 Eigenvalues --- 0.52894 0.53998 0.54861 0.56994 0.59332 Eigenvalues --- 0.62943 0.66140 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.07235393D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14197 0.02131 -0.13452 -0.06127 0.00048 RFO-DIIS coefs: -0.04775 0.04928 0.00602 0.00710 0.01738 Iteration 1 RMS(Cart)= 0.00031006 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28365 0.00000 0.00005 -0.00001 0.00004 3.28369 R2 3.24067 -0.00001 0.00001 -0.00003 -0.00003 3.24064 R3 2.56016 -0.00001 -0.00001 -0.00001 -0.00002 2.56014 R4 2.54042 0.00001 0.00002 0.00000 0.00002 2.54044 R5 2.65236 0.00002 0.00001 0.00004 0.00005 2.65241 R6 1.84724 0.00004 -0.00003 0.00009 0.00006 1.84731 R7 2.55191 0.00000 0.00002 0.00001 0.00002 2.55194 R8 2.54354 -0.00001 -0.00002 -0.00001 -0.00003 2.54351 R9 2.73233 -0.00001 0.00001 0.00000 0.00001 2.73234 R10 2.49775 -0.00000 -0.00001 -0.00000 -0.00001 2.49774 R11 2.56659 0.00000 0.00001 0.00000 0.00001 2.56660 R12 2.49818 -0.00000 0.00001 -0.00000 0.00001 2.49819 R13 2.46581 -0.00001 -0.00003 -0.00000 -0.00003 2.46578 R14 2.60520 0.00000 0.00001 -0.00000 0.00001 2.60522 R15 2.19796 -0.00001 0.00000 -0.00001 -0.00000 2.19796 R16 2.04446 -0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93704 -0.00000 -0.00005 0.00003 -0.00002 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95961 0.00001 -0.00002 0.00007 0.00006 2.95967 R22 2.88184 0.00000 -0.00006 0.00005 -0.00001 2.88182 R23 2.89971 -0.00001 -0.00001 -0.00002 -0.00003 2.89968 R24 2.84270 -0.00000 -0.00002 0.00001 -0.00001 2.84269 R25 2.06631 0.00000 -0.00000 -0.00000 -0.00000 2.06630 R26 2.06439 -0.00000 -0.00001 -0.00000 -0.00001 2.06438 R27 2.06551 0.00000 0.00001 -0.00000 0.00001 2.06552 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59246 0.00000 -0.00001 0.00001 0.00000 2.59247 R30 2.04199 0.00000 -0.00000 0.00001 0.00000 2.04199 R31 2.77699 -0.00001 0.00001 -0.00002 -0.00002 2.77697 R32 2.70073 0.00000 0.00000 0.00001 0.00001 2.70074 R33 2.65151 -0.00000 -0.00001 0.00000 -0.00001 2.65150 R34 2.65037 -0.00000 -0.00000 -0.00000 -0.00001 2.65037 R35 2.61766 -0.00000 0.00001 -0.00001 0.00000 2.61767 R36 2.05047 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R37 2.65089 -0.00000 -0.00002 0.00000 -0.00002 2.65087 R38 2.04970 0.00000 -0.00001 0.00000 -0.00000 2.04970 R39 2.64902 -0.00000 -0.00000 0.00000 -0.00000 2.64902 R40 2.61956 -0.00000 0.00001 -0.00001 -0.00000 2.61956 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R43 2.63793 0.00000 0.00000 0.00000 0.00001 2.63793 R44 2.63944 0.00001 -0.00002 0.00003 0.00001 2.63946 R45 2.62045 -0.00000 -0.00002 0.00000 -0.00001 2.62044 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61993 -0.00000 0.00001 -0.00001 -0.00000 2.61993 R48 2.62934 0.00000 -0.00000 0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00001 -0.00000 0.00001 2.61850 R51 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 -0.00002 0.00001 -0.00001 1.56416 A2 1.85712 0.00001 -0.00003 0.00006 0.00003 1.85714 A3 1.91336 0.00001 0.00000 -0.00000 0.00000 1.91336 A4 2.11110 0.00000 -0.00004 0.00003 -0.00001 2.11110 A5 2.25833 -0.00001 0.00003 -0.00003 -0.00000 2.25832 A6 1.78750 -0.00001 -0.00001 0.00000 -0.00001 1.78750 A7 1.78482 -0.00000 -0.00001 -0.00000 -0.00001 1.78481 A8 1.96092 0.00000 0.00002 -0.00001 0.00001 1.96092 A9 2.01054 0.00001 0.00001 -0.00000 0.00001 2.01054 A10 2.12137 -0.00000 0.00001 0.00001 0.00001 2.12138 A11 2.15126 -0.00000 -0.00001 -0.00001 -0.00002 2.15124 A12 1.92855 0.00000 0.00000 0.00000 0.00001 1.92856 A13 2.14609 -0.00000 -0.00000 -0.00001 -0.00001 2.14608 A14 2.20849 -0.00000 -0.00000 0.00001 0.00000 2.20849 A15 1.96947 -0.00000 -0.00000 0.00002 0.00001 1.96948 A16 1.89813 0.00000 -0.00003 0.00000 -0.00003 1.89810 A17 1.85824 0.00000 -0.00001 -0.00000 -0.00002 1.85823 A18 1.92852 -0.00000 0.00000 -0.00002 -0.00002 1.92850 A19 1.91191 0.00001 0.00002 0.00003 0.00005 1.91196 A20 1.89503 -0.00000 0.00002 -0.00003 -0.00000 1.89503 A21 1.91774 0.00000 -0.00000 0.00001 0.00001 1.91774 A22 1.92585 -0.00000 -0.00005 -0.00001 -0.00005 1.92580 A23 1.87181 0.00001 -0.00001 0.00005 0.00004 1.87184 A24 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91517 -0.00000 0.00003 -0.00003 -0.00000 1.91517 A26 1.92628 -0.00000 0.00003 -0.00001 0.00002 1.92630 A27 1.94706 -0.00000 -0.00001 0.00001 -0.00001 1.94705 A28 1.92825 -0.00000 -0.00009 0.00006 -0.00003 1.92822 A29 1.88425 0.00000 0.00005 -0.00004 0.00001 1.88426 A30 1.91072 0.00000 0.00003 0.00002 0.00006 1.91078 A31 1.90210 0.00000 -0.00000 0.00001 0.00000 1.90211 A32 1.89025 -0.00000 0.00002 -0.00005 -0.00003 1.89022 A33 1.92451 0.00000 0.00004 -0.00000 0.00003 1.92454 A34 1.92606 0.00000 -0.00002 0.00002 0.00000 1.92606 A35 1.93104 -0.00000 -0.00002 -0.00003 -0.00004 1.93099 A36 1.89633 0.00000 -0.00000 0.00001 0.00001 1.89634 A37 1.89580 0.00000 0.00001 -0.00000 0.00001 1.89581 A38 1.88921 0.00000 -0.00001 -0.00000 -0.00001 1.88920 A39 1.98182 0.00000 -0.00000 0.00000 0.00000 1.98183 A40 2.14308 0.00001 -0.00006 0.00004 -0.00001 2.14307 A41 2.15797 -0.00001 0.00006 -0.00005 0.00001 2.15799 A42 1.92817 0.00000 0.00003 -0.00000 0.00002 1.92819 A43 2.10583 -0.00000 0.00001 -0.00002 -0.00001 2.10582 A44 2.24892 -0.00000 -0.00004 0.00002 -0.00001 2.24891 A45 1.98960 -0.00000 -0.00002 0.00000 -0.00002 1.98959 A46 2.08866 -0.00000 0.00001 -0.00003 -0.00002 2.08865 A47 2.20482 0.00001 0.00001 0.00003 0.00004 2.20485 A48 2.11539 -0.00000 0.00002 -0.00002 0.00001 2.11540 A49 2.09344 0.00000 -0.00001 0.00001 0.00000 2.09344 A50 2.07436 -0.00000 -0.00002 0.00000 -0.00001 2.07434 A51 2.10891 0.00000 0.00001 -0.00000 0.00000 2.10892 A52 2.09849 0.00000 -0.00000 0.00003 0.00003 2.09852 A53 2.07563 -0.00000 -0.00001 -0.00002 -0.00003 2.07560 A54 2.09053 0.00000 0.00001 0.00000 0.00001 2.09053 A55 2.09938 -0.00000 -0.00000 -0.00001 -0.00001 2.09937 A56 2.09324 -0.00000 -0.00000 0.00001 0.00000 2.09324 A57 2.09415 0.00000 0.00001 -0.00000 0.00001 2.09415 A58 2.09579 0.00000 -0.00000 0.00000 0.00000 2.09579 A59 2.09325 -0.00000 -0.00001 -0.00000 -0.00001 2.09324 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09041 A61 2.09323 -0.00000 -0.00001 0.00001 -0.00000 2.09323 A62 2.09954 -0.00000 0.00001 -0.00001 -0.00000 2.09954 A63 2.10888 0.00000 0.00001 -0.00000 0.00001 2.10889 A64 2.08282 0.00000 -0.00003 0.00003 -0.00000 2.08282 A65 2.09146 -0.00000 0.00002 -0.00003 -0.00001 2.09145 A66 2.09986 0.00000 0.00002 -0.00001 0.00001 2.09987 A67 2.14150 -0.00000 -0.00003 0.00002 -0.00000 2.14149 A68 2.04175 0.00000 0.00001 -0.00001 -0.00000 2.04175 A69 2.09509 -0.00000 -0.00001 0.00000 -0.00001 2.09509 A70 2.08665 0.00000 0.00003 -0.00002 0.00002 2.08667 A71 2.10144 0.00000 -0.00003 0.00001 -0.00001 2.10143 A72 2.06997 0.00000 -0.00001 0.00001 -0.00000 2.06996 A73 2.07628 -0.00000 0.00000 -0.00002 -0.00002 2.07627 A74 2.13694 0.00000 0.00001 0.00000 0.00002 2.13695 A75 2.06214 0.00000 -0.00001 0.00000 -0.00001 2.06214 A76 2.10112 0.00000 0.00001 -0.00000 0.00001 2.10113 A77 2.11992 -0.00000 -0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 0.00000 2.08264 A79 2.11935 -0.00000 0.00000 -0.00001 -0.00000 2.11935 A80 2.08120 0.00000 -0.00001 0.00001 0.00000 2.08120 A81 2.08326 -0.00000 -0.00001 0.00001 -0.00000 2.08326 A82 2.05211 0.00000 0.00001 -0.00001 0.00000 2.05211 A83 2.14781 -0.00000 -0.00000 0.00000 -0.00000 2.14781 A84 3.14113 0.00000 -0.00002 0.00003 0.00001 3.14114 A85 3.14242 -0.00001 -0.00007 -0.00015 -0.00022 3.14220 D1 0.00091 -0.00000 0.00000 -0.00004 -0.00004 0.00086 D2 3.11681 0.00000 0.00008 -0.00005 0.00003 3.11684 D3 0.00676 0.00000 0.00002 -0.00001 0.00001 0.00677 D4 -3.11195 0.00000 -0.00007 0.00006 -0.00001 -3.11196 D5 1.27410 -0.00000 0.00014 -0.00020 -0.00006 1.27404 D6 -0.82957 -0.00000 0.00017 -0.00019 -0.00002 -0.82960 D7 -2.92833 -0.00000 0.00017 -0.00021 -0.00004 -2.92837 D8 0.00172 -0.00000 0.00003 -0.00005 -0.00002 0.00170 D9 3.11581 -0.00000 -0.00014 -0.00005 -0.00020 3.11561 D10 -0.00255 -0.00001 -0.00004 -0.00013 -0.00017 -0.00272 D11 -3.13340 0.00000 0.00005 0.00002 0.00007 -3.13333 D12 -3.11362 -0.00000 0.00015 -0.00012 0.00003 -3.11359 D13 0.03871 0.00000 0.00025 0.00002 0.00027 0.03898 D14 -1.56049 -0.00000 0.00007 -0.00005 0.00003 -1.56046 D15 2.57638 0.00000 0.00010 -0.00003 0.00007 2.57645 D16 0.53745 0.00000 0.00009 0.00000 0.00009 0.53754 D17 1.54759 -0.00001 -0.00014 -0.00005 -0.00019 1.54740 D18 -0.59873 -0.00000 -0.00012 -0.00003 -0.00015 -0.59888 D19 -2.63766 -0.00000 -0.00013 -0.00000 -0.00013 -2.63779 D20 -0.00040 0.00001 -0.00001 0.00021 0.00020 -0.00020 D21 3.13374 -0.00000 -0.00002 -0.00006 -0.00008 3.13367 D22 -0.00106 -0.00001 -0.00001 -0.00028 -0.00030 -0.00136 D23 -3.13506 -0.00000 -0.00001 -0.00001 -0.00002 -3.13507 D24 0.00212 0.00001 0.00003 0.00024 0.00027 0.00239 D25 3.13249 0.00000 -0.00006 0.00009 0.00002 3.13251 D26 -0.00837 0.00000 -0.00002 0.00008 0.00007 -0.00831 D27 -3.12402 0.00000 -0.00010 0.00009 -0.00001 -3.12403 D28 0.01391 -0.00000 0.00003 -0.00009 -0.00006 0.01384 D29 3.14127 -0.00000 0.00003 -0.00006 -0.00003 3.14124 D30 0.92353 0.00000 0.00013 -0.00000 0.00013 0.92365 D31 3.03866 0.00000 0.00007 -0.00001 0.00006 3.03873 D32 -1.13047 -0.00000 0.00013 -0.00005 0.00008 -1.13039 D33 3.05282 0.00000 0.00009 -0.00001 0.00008 3.05291 D34 -1.11523 -0.00000 0.00004 -0.00001 0.00002 -1.11521 D35 0.99883 -0.00000 0.00009 -0.00005 0.00004 0.99886 D36 -1.14333 0.00000 0.00014 -0.00004 0.00010 -1.14323 D37 0.97180 0.00000 0.00008 -0.00004 0.00004 0.97184 D38 3.08585 -0.00000 0.00013 -0.00008 0.00006 3.08591 D39 -1.05580 -0.00000 0.00004 -0.00004 -0.00000 -1.05580 D40 1.07390 0.00000 0.00001 0.00003 0.00004 1.07394 D41 3.13793 -0.00000 0.00002 -0.00003 -0.00001 3.13792 D42 3.11719 -0.00000 0.00007 -0.00005 0.00003 3.11722 D43 -1.03630 0.00000 0.00005 0.00002 0.00007 -1.03623 D44 1.02773 -0.00000 0.00005 -0.00003 0.00002 1.02775 D45 1.00990 0.00000 0.00001 0.00001 0.00002 1.00992 D46 3.13959 0.00001 -0.00001 0.00008 0.00006 3.13966 D47 -1.07956 0.00000 -0.00000 0.00002 0.00001 -1.07954 D48 -0.01185 -0.00000 -0.00003 -0.00005 -0.00008 -0.01193 D49 -3.13979 -0.00000 0.00000 -0.00006 -0.00006 -3.13985 D50 2.07056 0.00000 -0.00002 -0.00003 -0.00005 2.07050 D51 -1.05738 0.00000 0.00001 -0.00004 -0.00003 -1.05741 D52 -2.11034 -0.00000 0.00002 -0.00007 -0.00005 -2.11039 D53 1.04491 -0.00000 0.00005 -0.00008 -0.00003 1.04488 D54 1.00763 -0.00000 0.00009 -0.00008 0.00001 1.00764 D55 3.10274 -0.00000 0.00010 -0.00005 0.00005 3.10278 D56 -1.09002 -0.00000 0.00007 -0.00006 0.00001 -1.09001 D57 -1.13214 -0.00000 0.00019 -0.00017 0.00002 -1.13212 D58 0.96297 0.00000 0.00019 -0.00014 0.00005 0.96302 D59 3.05340 0.00000 0.00017 -0.00015 0.00002 3.05342 D60 3.08651 -0.00000 0.00014 -0.00012 0.00002 3.08653 D61 -1.10157 0.00000 0.00015 -0.00009 0.00005 -1.10151 D62 0.98886 -0.00000 0.00012 -0.00010 0.00002 0.98888 D63 2.36222 -0.00000 -0.00026 0.00006 -0.00019 2.36202 D64 -0.80767 0.00000 -0.00017 0.00006 -0.00011 -0.80778 D65 -1.77004 -0.00000 -0.00031 0.00012 -0.00018 -1.77022 D66 1.34326 0.00000 -0.00022 0.00012 -0.00010 1.34316 D67 0.30186 0.00000 -0.00028 0.00011 -0.00016 0.30169 D68 -2.86803 0.00000 -0.00019 0.00011 -0.00008 -2.86811 D69 -0.01295 0.00000 -0.00003 0.00006 0.00003 -0.01292 D70 -3.13920 -0.00000 -0.00003 0.00002 -0.00001 -3.13920 D71 3.10337 0.00000 0.00007 -0.00002 0.00005 3.10342 D72 -0.02288 -0.00000 0.00007 -0.00005 0.00001 -0.02287 D73 2.86731 0.00000 0.00025 0.00037 0.00062 2.86793 D74 -0.27561 0.00000 0.00026 0.00035 0.00061 -0.27499 D75 -0.29041 0.00001 0.00025 0.00040 0.00066 -0.28976 D76 2.84985 0.00001 0.00026 0.00039 0.00065 2.85051 D77 3.12986 0.00000 0.00002 0.00003 0.00005 3.12991 D78 -0.03069 0.00000 0.00002 0.00006 0.00008 -0.03061 D79 -0.01042 0.00000 0.00001 0.00004 0.00005 -0.01037 D80 3.11221 0.00000 0.00001 0.00008 0.00008 3.11230 D81 -3.13302 -0.00000 -0.00001 -0.00003 -0.00004 -3.13306 D82 0.00015 -0.00000 0.00001 -0.00006 -0.00005 0.00010 D83 0.00728 -0.00000 0.00000 -0.00005 -0.00005 0.00723 D84 3.14045 -0.00000 0.00002 -0.00008 -0.00006 3.14039 D85 0.00637 -0.00000 -0.00001 -0.00001 -0.00002 0.00635 D86 3.13843 0.00000 -0.00001 0.00001 -0.00000 3.13843 D87 -3.11651 -0.00000 -0.00001 -0.00004 -0.00005 -3.11656 D88 0.01555 -0.00000 -0.00001 -0.00002 -0.00003 0.01552 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00094 -0.00000 0.00001 -0.00002 -0.00001 0.00093 D91 0.00701 -0.00000 0.00000 -0.00002 -0.00002 0.00699 D92 -3.13115 -0.00000 0.00001 -0.00004 -0.00004 -3.13119 D93 3.14099 -0.00000 0.00001 -0.00001 0.00000 3.14100 D94 0.00301 0.00000 -0.00000 0.00001 0.00001 0.00302 D95 -0.00403 0.00000 0.00000 0.00002 0.00002 -0.00401 D96 3.14117 0.00000 -0.00001 0.00003 0.00002 3.14119 D97 -0.00014 0.00000 -0.00001 0.00002 0.00001 -0.00013 D98 -3.13327 0.00000 -0.00003 0.00005 0.00002 -3.13325 D99 3.13782 0.00000 0.00000 0.00000 0.00001 3.13783 D100 0.00470 0.00000 -0.00002 0.00003 0.00002 0.00471 D101 -3.12856 0.00000 0.00000 0.00003 0.00003 -3.12853 D102 0.01284 0.00000 0.00001 0.00004 0.00005 0.01288 D103 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00015 D104 3.14154 0.00000 -0.00002 0.00005 0.00002 3.14156 D105 -0.01045 -0.00000 -0.00004 0.00003 -0.00002 -0.01046 D106 3.12891 -0.00000 0.00003 -0.00006 -0.00003 3.12888 D107 -3.13882 -0.00000 -0.00001 0.00002 0.00000 -3.13881 D108 0.00054 -0.00000 0.00006 -0.00007 -0.00001 0.00053 D109 3.14099 -0.00000 -0.00000 -0.00001 -0.00001 3.14098 D110 -0.00073 0.00000 -0.00002 0.00002 0.00000 -0.00072 D111 -0.00040 -0.00000 -0.00001 -0.00002 -0.00003 -0.00043 D112 3.14106 0.00000 -0.00003 0.00002 -0.00001 3.14105 D113 -3.14110 -0.00000 0.00003 -0.00003 -0.00001 -3.14110 D114 0.00027 0.00000 -0.00000 0.00002 0.00002 0.00029 D115 0.00062 -0.00000 0.00004 -0.00007 -0.00002 0.00060 D116 -3.14120 0.00000 0.00002 -0.00001 0.00000 -3.14120 D117 0.00006 0.00000 -0.00002 0.00004 0.00002 0.00008 D118 -3.14084 0.00000 -0.00002 0.00004 0.00002 -3.14082 D119 -3.14130 -0.00000 0.00001 -0.00001 -0.00000 -3.14131 D120 0.00099 0.00000 0.00001 -0.00002 -0.00001 0.00098 D121 3.13875 0.00000 0.00003 -0.00005 -0.00002 3.13872 D122 -0.00065 -0.00000 -0.00003 0.00003 -0.00001 -0.00066 D123 -0.00353 0.00000 0.00004 -0.00005 -0.00002 -0.00354 D124 3.14027 -0.00000 -0.00003 0.00003 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001871 0.000006 NO RMS Displacement 0.000310 0.000004 NO Predicted change in Energy=-2.014982D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965114 7.977980 6.696891 2 9 0 -1.998349 10.815005 2.790334 3 9 0 2.386725 9.352917 -0.045622 4 8 0 1.084214 8.429591 4.475471 5 7 0 1.111656 11.211234 5.092860 6 7 0 2.119657 10.938335 5.949080 7 7 0 2.690071 12.640229 4.571284 8 7 0 -0.488323 7.380206 6.491790 9 7 0 3.765050 4.201633 11.975101 10 6 0 3.038959 11.819955 5.596027 11 6 0 1.469529 12.223449 4.281083 12 6 0 -0.110401 10.438702 5.112274 13 6 0 -0.053721 9.196364 4.180109 14 6 0 -1.351804 8.342665 4.377914 15 6 0 -1.366770 7.117130 3.454678 16 6 0 -1.473977 7.894410 5.808654 17 6 0 -2.183311 7.277557 8.052981 18 6 0 -0.863396 7.031141 7.771661 19 6 0 2.980831 4.683894 11.264295 20 6 0 0.124295 6.435443 8.682194 21 6 0 -0.109451 6.366760 10.063992 22 6 0 0.820898 5.791161 10.913666 23 6 0 2.016526 5.275969 10.391317 24 6 0 2.265663 5.346365 9.013632 25 6 0 1.325597 5.921354 8.172653 26 6 0 0.069047 9.647114 2.728433 27 6 0 1.185705 9.288549 1.971373 28 6 0 1.298896 9.714520 0.656608 29 6 0 0.333209 10.497304 0.042749 30 6 0 -0.785442 10.862260 0.785296 31 6 0 -0.896402 10.436307 2.099177 32 1 0 3.993374 11.876126 6.102394 33 1 0 0.818288 12.622040 3.515765 34 1 0 0.904976 7.986675 5.328294 35 1 0 -2.211211 8.976209 4.142003 36 1 0 -2.733488 7.069592 8.959457 37 1 0 -1.018951 6.781977 10.485606 38 1 0 0.632392 5.745412 11.980833 39 1 0 3.190412 4.948297 8.609753 40 1 0 1.513859 5.969316 7.106005 41 1 0 1.959916 8.677382 2.417939 42 1 0 0.455538 10.811430 -0.987674 43 1 0 -1.573331 11.472672 0.357928 44 1 0 -0.940870 11.088797 4.832349 45 1 0 -0.255154 10.114577 6.144244 46 1 0 -0.485487 6.497124 3.634449 47 1 0 -2.260741 6.515073 3.636466 48 1 0 -1.368947 7.424809 2.406188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717460 5.423027 0.000000 4 O 4.640659 4.246419 4.794720 0.000000 5 N 5.444897 3.889827 5.610984 2.849467 0.000000 6 N 5.931090 5.191422 6.206556 3.088279 1.350427 7 N 7.631245 5.337088 5.675761 4.507487 2.192137 8 N 2.556149 5.270559 7.409132 2.763987 4.381062 9 N 9.349621 12.700921 13.150410 9.017038 10.175473 10 C 7.212599 5.852889 6.191922 4.070780 2.082839 11 C 6.597438 4.028923 5.272720 3.818326 1.345970 12 C 4.088466 3.016183 5.832535 2.422633 1.445893 13 C 4.036690 2.886702 4.882324 1.403594 2.500184 14 C 2.848406 3.008470 5.879191 2.439520 3.848177 15 C 3.715873 3.809793 5.598175 2.961738 5.058451 16 C 1.737654 4.232623 7.162737 2.933962 4.266050 17 C 1.714873 6.343753 9.527839 4.980209 5.923929 18 C 2.543394 6.357622 8.778601 4.075992 5.343218 19 C 8.189410 11.584073 12.250181 7.982201 9.175325 20 C 3.983127 7.642002 9.476551 4.753377 6.055277 21 C 4.699811 8.732750 10.832928 6.075498 7.047850 22 C 6.074311 9.958699 11.629441 6.962830 7.958864 23 C 6.765086 10.226196 11.211077 6.768440 8.007484 24 C 6.297120 9.317578 9.906422 5.612220 7.148487 25 C 4.981745 7.997862 8.968927 4.474223 6.124845 26 C 5.266954 2.375274 3.626784 2.359039 3.020599 27 C 6.424750 3.624771 2.348374 2.649267 3.666863 28 C 7.594891 4.078686 1.344342 4.034953 4.685675 29 C 7.842419 3.617502 2.352522 4.948582 5.159390 30 C 6.929430 2.343833 3.609874 4.799050 4.719733 31 C 5.609092 1.354768 4.068516 3.687346 3.687133 32 H 7.998096 6.927948 6.837106 4.794654 3.124987 33 H 6.782403 3.424189 5.082385 4.309105 2.136275 34 H 4.104965 4.782257 5.739439 0.977552 3.239742 35 H 2.844694 2.292050 6.230500 3.357055 4.115934 36 H 2.449087 7.254421 10.607620 6.044053 6.847547 37 H 4.424063 8.743097 11.362883 6.577207 7.296541 38 H 6.771001 10.820668 12.677831 7.983698 8.806196 39 H 7.122396 9.757414 9.744850 5.800670 7.477576 40 H 4.925780 7.378436 7.959675 3.627294 5.629585 41 H 6.561594 4.513975 2.589913 2.249820 3.780893 42 H 8.875914 4.504988 2.596961 5.992858 6.128885 43 H 7.371050 2.555340 4.509796 5.768626 5.449503 44 H 4.153464 2.315826 6.154736 3.361504 2.072612 45 H 3.494903 3.844222 6.773042 2.723580 2.043584 46 H 4.209517 4.652459 5.472484 2.627871 5.186585 47 H 3.464454 4.390239 6.573437 3.944366 5.962220 48 H 4.611278 3.469458 4.882012 3.362963 5.263897 6 7 8 9 10 6 N 0.000000 7 N 2.262773 0.000000 8 N 4.444814 6.438817 0.000000 9 N 9.187132 11.277500 7.632903 0.000000 10 C 1.321748 1.358186 5.740687 9.962863 0.000000 11 C 2.203724 1.321986 5.672513 11.349752 2.086863 12 C 2.433729 3.603059 3.376431 10.050798 3.472801 13 C 3.299590 4.420590 2.971730 10.014602 4.295664 14 C 4.610543 5.902813 2.477982 10.052243 5.731854 15 C 5.742720 6.943299 3.172527 10.365005 6.790611 16 C 4.711624 6.433753 1.304835 8.894328 5.985124 17 C 6.028535 8.039299 2.306695 7.760628 7.344530 18 C 5.242763 7.370984 1.378621 6.862765 6.549389 19 C 8.252948 10.401163 6.487058 1.163109 9.113507 20 C 5.632710 7.872875 2.462874 5.393351 6.856579 21 C 6.542226 8.795657 3.732459 4.832377 7.720916 22 C 7.268238 9.519945 4.877716 3.510168 8.339271 23 C 7.197672 9.410567 5.090029 2.592278 8.177037 24 C 6.378316 8.550733 4.252133 3.511249 7.361072 25 C 5.544809 7.744349 2.871211 4.833941 6.660939 26 C 4.030486 4.384587 4.428587 11.349651 4.665267 27 C 4.406384 4.500713 5.184429 11.515394 4.793818 28 C 5.493781 5.081322 6.533951 12.828956 5.644337 29 C 6.186328 5.536656 7.209809 13.920993 6.317388 30 C 5.925374 5.438205 6.691566 13.794299 6.219836 31 C 4.916340 4.881739 5.366687 12.575141 5.443300 32 H 2.100898 2.150988 6.360073 9.666368 1.081883 33 H 3.232561 2.148959 6.167721 12.294187 3.146778 34 H 3.251634 5.041349 1.913847 8.166187 4.395407 35 H 5.086442 6.134484 3.322208 10.948502 6.145354 36 H 6.898011 8.927657 3.350616 7.716884 8.197546 37 H 6.906970 9.113461 4.073084 5.635906 8.108998 38 H 8.096941 10.328309 5.835936 3.492397 9.135502 39 H 6.641254 8.702034 4.892141 3.494751 7.505010 40 H 5.137764 7.232522 2.525194 5.648067 6.231850 41 H 4.195996 4.568827 4.926743 10.706549 4.597863 42 H 7.134701 6.264157 8.282907 14.922326 7.143970 43 H 6.721954 6.106730 7.453172 14.707992 6.987955 44 H 3.261373 3.957124 4.088054 10.981695 4.117868 45 H 2.521190 4.186583 2.766213 9.226258 3.749673 46 H 5.645232 6.978508 2.990692 9.638611 6.678476 47 H 6.640882 7.931076 3.470273 10.544904 7.750386 48 H 6.088293 6.954414 4.179669 11.327440 6.994428 11 12 13 14 15 11 C 0.000000 12 C 2.524357 0.000000 13 C 3.390239 1.554203 0.000000 14 C 4.798935 2.544354 1.566189 0.000000 15 C 5.899324 3.919047 2.563896 1.534447 0.000000 16 C 5.453281 2.969462 2.522770 1.504285 2.481302 17 C 7.213342 4.789316 4.818310 3.915606 4.672993 18 C 6.677329 4.387574 4.271184 3.670988 4.347082 19 C 10.387211 8.973343 8.930654 8.920794 9.263498 20 C 7.394623 5.368938 5.284236 4.933882 5.478586 21 C 8.380693 6.410946 6.529154 6.146473 6.769560 22 C 9.262085 7.491535 7.596128 7.344852 7.885467 23 C 9.268314 7.684134 7.631155 7.543957 7.934326 24 C 8.386008 6.840919 6.600377 6.599527 6.872565 25 C 7.408200 5.642202 5.344962 5.237486 5.562195 26 C 3.318067 2.518236 1.524995 2.537951 2.998303 27 C 3.745524 3.587200 2.534401 3.622857 3.664749 28 C 4.411423 4.729008 3.809608 4.770358 4.656330 29 C 4.715323 5.089235 4.354297 5.125953 5.094778 30 C 4.377014 4.399753 3.851673 4.424481 4.635682 31 C 3.681333 3.113930 2.564731 3.127838 3.616015 32 H 3.131710 4.459540 5.220659 6.635519 7.641309 33 H 1.081065 2.859768 3.596805 4.875002 5.923027 34 H 4.400639 2.662723 1.923740 2.474471 3.070404 35 H 4.910372 2.737465 2.169028 1.093440 2.154453 36 H 8.131099 5.747374 5.877625 4.951797 5.672105 37 H 8.619643 6.562758 6.820574 6.312720 7.047500 38 H 10.097125 8.351995 8.557519 8.275696 8.864174 39 H 8.638672 7.298786 6.942062 7.075445 7.214329 40 H 6.862676 5.156413 4.629473 4.613815 4.790375 41 H 4.035637 3.827258 2.725677 3.862775 3.817860 42 H 5.548132 6.137474 5.438176 6.176635 6.058312 43 H 5.021334 5.080656 4.701049 5.099638 5.348203 44 H 2.720542 1.091174 2.189464 2.813649 4.225342 45 H 3.300492 1.091317 2.177502 2.731709 4.177816 46 H 6.085311 4.226191 2.787484 2.170085 1.092422 47 H 6.849525 4.711352 3.515083 2.171636 1.093025 48 H 5.882101 4.241508 2.831082 2.174962 1.092704 16 17 18 19 20 16 C 0.000000 17 C 2.433242 0.000000 18 C 2.229672 1.371874 0.000000 19 C 7.740590 6.611202 5.699661 0.000000 20 C 3.597262 2.535767 1.469511 4.230244 0.000000 21 C 4.722664 3.028963 2.502922 3.717876 1.403111 22 C 5.979235 4.406605 3.774466 2.452405 2.424834 23 C 6.327768 5.206996 4.270501 1.429170 2.801074 24 C 5.545207 4.944262 3.764568 2.452716 2.425159 25 C 4.161617 3.763780 2.486787 3.718784 1.402514 26 C 3.865314 6.248098 5.757335 10.294317 6.764994 27 C 4.872602 7.237424 6.552713 10.525384 7.368984 28 C 6.127414 8.530585 7.905694 11.859979 8.748832 29 C 6.579258 8.992411 8.554661 12.912348 9.548946 30 C 5.875061 8.223344 7.968240 12.734459 9.098645 31 C 4.533768 6.861604 6.616140 11.494458 7.770769 32 H 6.769954 7.943744 7.060351 8.910593 7.157247 33 H 5.732565 7.626233 7.224878 11.301790 8.089969 34 H 2.428719 4.179030 3.163895 7.103073 3.776828 35 H 2.119322 4.264029 4.332933 9.803484 5.702930 36 H 3.492027 1.080575 2.215757 6.607364 2.940399 37 H 4.828917 2.742079 2.729794 4.583291 2.163190 38 H 6.866643 5.069879 4.648399 2.674961 3.408127 39 H 6.187266 5.883226 4.634005 2.675897 3.408507 40 H 3.783684 4.034516 2.687361 4.593004 2.152331 41 H 4.888927 7.132989 6.272442 9.759519 6.901933 42 H 7.643436 10.059087 9.630998 13.929628 10.619102 43 H 6.521061 8.785494 8.671484 13.629994 9.876691 44 H 3.382527 5.142148 5.011001 9.887995 6.132666 45 H 2.554856 3.925525 3.539211 8.135037 4.485666 46 H 2.767071 4.797406 4.188616 8.574246 5.084817 47 H 2.690718 4.482519 4.395308 9.434567 5.581586 48 H 3.436325 5.707114 5.403597 10.242033 6.526628 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411792 1.402782 0.000000 24 C 2.790274 2.428028 1.401799 0.000000 25 C 2.415556 2.790129 2.411716 1.386212 0.000000 26 C 8.037600 9.079190 9.034344 7.926240 6.715633 27 C 8.700849 9.608819 9.364108 8.142514 7.057864 28 C 10.084137 10.992200 10.722886 9.479202 8.419011 29 C 10.848164 11.855904 11.712760 10.523464 9.381870 30 C 10.332507 11.440291 11.460075 10.365320 9.134664 31 C 8.978797 10.110475 10.191851 9.149637 7.887280 32 H 7.929726 8.380916 8.115717 7.355139 6.845606 33 H 9.103215 10.069253 10.132806 9.233466 8.175767 34 H 5.106861 6.001978 5.849588 4.733331 3.540177 35 H 6.804159 8.074257 8.403538 7.546584 6.171490 36 H 2.932498 4.252878 5.275408 5.288095 4.291116 37 H 1.085059 2.133072 3.389848 3.875097 3.404016 38 H 2.147250 1.084654 2.159344 3.410440 3.874755 39 H 3.875041 3.410723 2.158553 1.084775 2.148356 40 H 3.397467 3.874301 3.395096 2.142969 1.084195 41 H 8.251265 9.044612 8.668770 7.395425 6.412081 42 H 11.925336 12.922015 12.749880 11.539914 10.420242 43 H 11.064401 12.224381 12.327007 11.277887 10.014531 44 H 7.096407 8.255374 8.569556 7.793620 6.557208 45 H 5.425107 6.526653 6.827172 6.109316 4.918977 46 H 6.441849 7.429133 7.307979 6.150502 4.920043 47 H 6.779612 7.935879 8.090636 7.125175 5.813029 48 H 7.832482 8.935402 8.935392 7.822317 6.540112 26 27 28 29 30 26 C 0.000000 27 C 1.395935 0.000000 28 C 2.410297 1.386676 0.000000 29 C 2.829400 2.430520 1.386408 0.000000 30 C 2.445918 2.787251 2.382926 1.391384 0.000000 31 C 1.396740 2.380935 2.724209 2.396781 1.385652 32 H 5.634931 5.625291 6.448980 7.212299 7.220564 33 H 3.167244 3.692195 4.106024 4.100200 3.622739 34 H 3.196108 3.611454 4.996525 5.879384 5.636074 35 H 2.765479 4.043294 5.001393 5.058823 4.105788 36 H 7.302293 8.313673 9.601722 10.033022 9.219334 37 H 8.340652 9.145248 10.515770 11.166255 10.526122 38 H 10.057214 10.632463 12.018158 12.852543 12.390821 39 H 8.149338 8.180753 9.462939 10.599464 10.583218 40 H 5.897187 6.122862 7.461065 8.472674 8.317395 41 H 2.147597 1.082751 2.148229 3.405851 3.869911 42 H 3.913370 3.407091 2.148983 1.084164 2.164726 43 H 3.413117 3.871160 3.380828 2.164619 1.084442 44 H 2.743145 3.993545 4.933762 4.991334 4.056368 45 H 3.462859 4.491242 5.717453 6.141734 5.436779 46 H 3.324276 3.653869 4.733202 5.438016 5.221309 47 H 4.007757 4.726806 5.637999 5.958317 5.404046 48 H 2.666516 3.191996 3.926983 4.233604 3.844976 31 32 33 34 35 31 C 0.000000 32 H 6.481415 0.000000 33 H 3.118383 4.162717 0.000000 34 H 4.435409 5.026457 4.977890 0.000000 35 H 2.834387 7.123871 4.781436 3.478087 0.000000 36 H 7.859586 8.747357 8.548601 5.221572 5.207285 37 H 9.148843 8.383693 9.276878 5.634773 6.817436 38 H 11.044856 9.134436 10.907794 7.025230 8.942672 39 H 9.444993 7.411236 9.511153 5.022244 8.084701 40 H 7.129635 6.484261 7.591600 2.756943 5.630529 41 H 3.369567 5.286031 4.250748 3.171772 4.523273 42 H 3.390739 7.994932 4.867326 6.933447 6.065738 43 H 2.136407 8.009362 4.124660 6.557341 4.578040 44 H 2.810329 5.155547 2.679340 3.643662 2.559956 45 H 4.108196 4.599435 3.787949 2.557273 3.021756 46 H 4.247714 7.421901 6.263267 2.649766 3.062939 47 H 4.427274 8.598584 6.840324 3.879389 2.513008 48 H 3.063768 7.888641 5.746857 3.745013 2.475743 36 37 38 39 40 36 H 0.000000 37 H 2.313329 0.000000 38 H 4.712888 2.457052 0.000000 39 H 6.301966 4.959833 4.306164 0.000000 40 H 4.762965 4.300842 4.958938 2.472765 0.000000 41 H 8.210023 8.806444 10.089981 7.332036 5.432362 42 H 11.095795 12.249358 13.924008 11.574388 9.490720 43 H 9.732388 11.174964 13.143769 11.547871 9.238735 44 H 6.033284 7.107328 9.062436 8.309153 6.115905 45 H 4.831096 5.526031 7.344597 6.681400 4.608425 46 H 5.808350 6.877795 8.454398 6.376891 4.040751 47 H 5.372635 6.965916 8.865160 7.543436 5.155885 48 H 6.703245 8.112505 9.924695 8.087341 5.702396 41 42 43 44 45 41 H 0.000000 42 H 4.291330 0.000000 43 H 4.953900 2.522736 0.000000 44 H 4.478712 5.991624 4.535175 0.000000 45 H 4.566992 7.201038 6.087977 1.772112 0.000000 46 H 3.494770 6.392401 6.055995 4.767158 4.408864 47 H 4.896359 6.871647 5.983238 4.908273 4.823666 48 H 3.556741 5.129936 4.541182 4.415237 4.737980 46 47 48 46 H 0.000000 47 H 1.775346 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295107 0.0722109 0.0655341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2006183873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000410 -0.000023 0.000126 Rot= 1.000000 0.000004 -0.000006 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2358 1316. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796139 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005897 -0.000004414 0.000001724 2 9 0.000000480 -0.000002419 0.000001505 3 9 -0.000002136 0.000001167 0.000000244 4 8 0.000007033 0.000003640 -0.000015523 5 7 0.000004521 -0.000004606 0.000004243 6 7 0.000003201 -0.000011742 -0.000001422 7 7 0.000006219 -0.000012936 -0.000015414 8 7 0.000001650 -0.000003188 -0.000002044 9 7 -0.000004773 -0.000003648 -0.000004439 10 6 -0.000015060 0.000013839 0.000009032 11 6 -0.000000914 0.000010009 0.000007607 12 6 0.000003537 0.000004537 -0.000003541 13 6 0.000003034 -0.000002849 0.000004794 14 6 0.000005378 -0.000002339 -0.000001728 15 6 -0.000005200 0.000001497 0.000001877 16 6 -0.000016150 0.000004349 0.000000779 17 6 0.000000082 0.000006870 -0.000003322 18 6 0.000001511 -0.000004780 0.000006698 19 6 0.000005367 0.000003958 0.000004188 20 6 0.000001162 0.000001298 -0.000007101 21 6 0.000000192 -0.000003772 0.000002213 22 6 -0.000004966 0.000002024 -0.000002548 23 6 0.000001730 -0.000006164 -0.000002023 24 6 -0.000004206 0.000000284 -0.000001952 25 6 0.000002332 0.000002596 0.000000755 26 6 0.000002089 0.000000862 -0.000001003 27 6 0.000000859 -0.000001441 0.000002047 28 6 0.000000606 0.000002281 -0.000003944 29 6 0.000003219 -0.000000901 -0.000000316 30 6 -0.000000640 0.000000262 0.000005671 31 6 -0.000003014 0.000006772 -0.000003159 32 1 0.000000071 -0.000001600 -0.000000271 33 1 0.000001678 0.000000526 0.000000038 34 1 -0.000003646 -0.000003392 0.000012197 35 1 -0.000001106 0.000005618 -0.000000500 36 1 -0.000002291 0.000000960 -0.000001145 37 1 0.000000656 -0.000002433 0.000001742 38 1 -0.000000704 -0.000001611 0.000000562 39 1 0.000000777 -0.000001464 -0.000001554 40 1 0.000001588 -0.000002853 0.000000711 41 1 -0.000001421 0.000000632 0.000002032 42 1 0.000000385 0.000000848 0.000000684 43 1 -0.000000086 0.000001241 0.000000526 44 1 -0.000001245 0.000000502 0.000002742 45 1 0.000000100 -0.000000860 0.000000243 46 1 0.000001230 0.000001591 0.000000394 47 1 0.000001184 0.000000877 -0.000000936 48 1 -0.000000210 0.000000374 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016150 RMS 0.000004561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012899 RMS 0.000002464 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.81D-08 DEPred=-2.01D-08 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.56D-03 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00173 0.00312 0.00337 0.00507 0.00757 Eigenvalues --- 0.00895 0.00943 0.01308 0.01573 0.01617 Eigenvalues --- 0.01792 0.01872 0.02040 0.02067 0.02074 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 0.02253 0.02258 0.02263 0.02278 Eigenvalues --- 0.02435 0.02478 0.02495 0.03095 0.04281 Eigenvalues --- 0.04589 0.04780 0.05130 0.05379 0.05543 Eigenvalues --- 0.05590 0.05884 0.05924 0.06523 0.06661 Eigenvalues --- 0.06976 0.08380 0.08464 0.09626 0.12707 Eigenvalues --- 0.15537 0.15697 0.15854 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16019 0.16029 0.16377 0.16863 0.18208 Eigenvalues --- 0.19001 0.19433 0.20865 0.22036 0.22344 Eigenvalues --- 0.22587 0.22908 0.23309 0.23432 0.23918 Eigenvalues --- 0.23974 0.24471 0.24674 0.24965 0.24985 Eigenvalues --- 0.25042 0.25191 0.25263 0.25808 0.26582 Eigenvalues --- 0.27295 0.27734 0.29131 0.29781 0.30654 Eigenvalues --- 0.31148 0.32985 0.33764 0.34420 0.34473 Eigenvalues --- 0.34536 0.34595 0.34731 0.34808 0.35324 Eigenvalues --- 0.35414 0.35448 0.35481 0.35490 0.35522 Eigenvalues --- 0.35671 0.35829 0.35891 0.35996 0.36314 Eigenvalues --- 0.39518 0.39634 0.40969 0.41630 0.42349 Eigenvalues --- 0.42915 0.43431 0.45362 0.46390 0.46407 Eigenvalues --- 0.46623 0.46759 0.46868 0.47387 0.47632 Eigenvalues --- 0.47858 0.48056 0.50083 0.51165 0.52106 Eigenvalues --- 0.52444 0.53857 0.54271 0.56713 0.59647 Eigenvalues --- 0.63079 0.66970 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.15385692D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73344 -0.70560 -0.02222 -0.00562 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036305 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28369 -0.00001 0.00003 -0.00001 0.00002 3.28371 R2 3.24064 -0.00000 -0.00002 -0.00000 -0.00002 3.24062 R3 2.56014 -0.00000 -0.00001 0.00000 -0.00001 2.56013 R4 2.54044 -0.00000 0.00002 -0.00000 0.00001 2.54045 R5 2.65241 0.00000 0.00004 -0.00001 0.00002 2.65243 R6 1.84731 0.00001 0.00004 -0.00001 0.00004 1.84734 R7 2.55194 -0.00000 0.00002 -0.00000 0.00001 2.55195 R8 2.54351 0.00000 -0.00002 0.00001 -0.00002 2.54350 R9 2.73234 -0.00001 0.00001 -0.00002 -0.00001 2.73233 R10 2.49774 0.00000 -0.00001 -0.00000 -0.00001 2.49773 R11 2.56660 0.00000 0.00001 -0.00000 0.00001 2.56661 R12 2.49819 -0.00001 0.00001 -0.00001 -0.00000 2.49819 R13 2.46578 0.00000 -0.00003 0.00001 -0.00002 2.46576 R14 2.60522 0.00000 0.00001 0.00000 0.00002 2.60523 R15 2.19796 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 -0.00002 -0.00001 -0.00003 2.93699 R19 2.06202 0.00000 0.00000 0.00000 0.00001 2.06203 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95967 0.00000 0.00004 -0.00002 0.00002 2.95969 R22 2.88182 -0.00000 -0.00001 -0.00002 -0.00003 2.88179 R23 2.89968 -0.00000 -0.00002 -0.00000 -0.00002 2.89966 R24 2.84269 0.00000 -0.00001 0.00001 -0.00000 2.84268 R25 2.06630 0.00000 -0.00000 0.00001 0.00001 2.06631 R26 2.06438 0.00000 -0.00001 0.00000 -0.00000 2.06437 R27 2.06552 -0.00000 0.00001 -0.00000 0.00000 2.06552 R28 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59247 0.00000 0.00000 0.00000 0.00000 2.59247 R30 2.04199 0.00000 0.00000 -0.00000 0.00000 2.04199 R31 2.77697 0.00000 -0.00001 0.00000 -0.00001 2.77696 R32 2.70074 0.00000 0.00001 0.00000 0.00001 2.70075 R33 2.65150 0.00000 -0.00001 0.00000 -0.00000 2.65149 R34 2.65037 0.00000 -0.00000 0.00000 -0.00000 2.65036 R35 2.61767 -0.00000 0.00000 -0.00000 -0.00000 2.61767 R36 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R37 2.65087 0.00000 -0.00001 0.00000 -0.00001 2.65086 R38 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R39 2.64902 0.00000 -0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 -0.00000 -0.00000 -0.00000 2.61956 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 2.63793 -0.00000 0.00001 -0.00000 0.00000 2.63794 R44 2.63946 0.00000 0.00001 -0.00000 0.00000 2.63946 R45 2.62044 0.00000 -0.00001 0.00000 -0.00001 2.62043 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61993 -0.00000 -0.00000 -0.00000 -0.00001 2.61993 R48 2.62933 0.00000 -0.00000 0.00001 0.00000 2.62934 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61850 -0.00000 0.00001 -0.00001 0.00000 2.61851 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 -0.00001 0.00001 -0.00001 1.56415 A2 1.85714 -0.00000 0.00002 -0.00006 -0.00003 1.85711 A3 1.91336 0.00000 -0.00000 0.00002 0.00002 1.91338 A4 2.11110 0.00000 -0.00000 -0.00001 -0.00001 2.11108 A5 2.25832 -0.00000 0.00000 -0.00001 -0.00001 2.25832 A6 1.78750 -0.00001 -0.00000 -0.00003 -0.00003 1.78747 A7 1.78481 -0.00000 -0.00001 -0.00001 -0.00002 1.78480 A8 1.96092 0.00000 0.00001 0.00001 0.00002 1.96094 A9 2.01054 0.00001 0.00000 0.00002 0.00003 2.01057 A10 2.12138 -0.00000 0.00001 -0.00001 -0.00000 2.12138 A11 2.15124 -0.00000 -0.00001 -0.00001 -0.00002 2.15121 A12 1.92856 -0.00000 0.00001 -0.00000 0.00000 1.92856 A13 2.14608 0.00000 -0.00001 0.00001 0.00000 2.14608 A14 2.20849 -0.00000 0.00000 -0.00001 -0.00001 2.20848 A15 1.96948 -0.00001 0.00001 -0.00003 -0.00001 1.96947 A16 1.89810 0.00000 -0.00002 0.00001 -0.00002 1.89809 A17 1.85823 0.00000 -0.00001 0.00001 -0.00000 1.85823 A18 1.92850 0.00000 -0.00002 0.00001 -0.00001 1.92849 A19 1.91196 0.00000 0.00004 0.00000 0.00004 1.91200 A20 1.89503 -0.00000 -0.00000 0.00000 0.00000 1.89503 A21 1.91774 0.00000 0.00000 0.00002 0.00003 1.91777 A22 1.92580 0.00000 -0.00004 0.00003 -0.00001 1.92579 A23 1.87184 -0.00000 0.00002 -0.00003 -0.00000 1.87184 A24 1.90681 -0.00000 -0.00000 -0.00001 -0.00001 1.90680 A25 1.91517 -0.00000 0.00000 -0.00001 -0.00001 1.91516 A26 1.92630 -0.00000 0.00001 -0.00000 0.00001 1.92631 A27 1.94705 -0.00000 -0.00000 -0.00000 -0.00001 1.94704 A28 1.92822 0.00000 -0.00003 0.00002 -0.00001 1.92821 A29 1.88426 -0.00000 0.00001 -0.00002 -0.00002 1.88424 A30 1.91078 -0.00000 0.00004 -0.00002 0.00002 1.91080 A31 1.90211 0.00000 0.00000 0.00001 0.00001 1.90212 A32 1.89022 -0.00000 -0.00002 0.00002 -0.00000 1.89022 A33 1.92454 -0.00000 0.00003 -0.00002 0.00000 1.92454 A34 1.92606 0.00000 -0.00000 0.00001 0.00001 1.92607 A35 1.93099 0.00000 -0.00003 0.00002 -0.00002 1.93098 A36 1.89634 0.00000 0.00001 -0.00000 0.00001 1.89634 A37 1.89581 0.00000 0.00001 -0.00000 0.00000 1.89581 A38 1.88920 -0.00000 -0.00000 0.00000 -0.00000 1.88920 A39 1.98183 -0.00000 0.00000 -0.00001 -0.00001 1.98182 A40 2.14307 0.00001 -0.00001 0.00000 -0.00001 2.14306 A41 2.15799 -0.00001 0.00001 0.00000 0.00002 2.15800 A42 1.92819 0.00000 0.00002 0.00000 0.00002 1.92821 A43 2.10582 -0.00000 -0.00001 -0.00001 -0.00002 2.10580 A44 2.24891 0.00000 -0.00001 0.00001 -0.00000 2.24890 A45 1.98959 -0.00000 -0.00002 -0.00001 -0.00003 1.98956 A46 2.08865 -0.00000 -0.00001 0.00000 -0.00001 2.08864 A47 2.20485 0.00001 0.00003 0.00001 0.00004 2.20489 A48 2.11540 -0.00000 0.00001 -0.00000 0.00001 2.11541 A49 2.09344 0.00000 0.00000 0.00001 0.00001 2.09345 A50 2.07434 -0.00000 -0.00001 -0.00001 -0.00002 2.07433 A51 2.10892 0.00000 0.00000 0.00001 0.00001 2.10893 A52 2.09852 0.00000 0.00002 0.00000 0.00002 2.09854 A53 2.07560 -0.00000 -0.00002 -0.00001 -0.00003 2.07556 A54 2.09053 0.00000 0.00001 0.00000 0.00001 2.09054 A55 2.09937 -0.00000 -0.00001 0.00000 -0.00001 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00001 0.00000 0.00001 2.09416 A58 2.09579 0.00000 0.00000 0.00000 0.00001 2.09580 A59 2.09324 -0.00000 -0.00001 -0.00001 -0.00001 2.09322 A60 2.09041 0.00000 0.00000 0.00001 0.00001 2.09041 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00001 2.09323 A62 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A63 2.10889 0.00000 0.00001 0.00000 0.00001 2.10889 A64 2.08282 0.00000 -0.00000 0.00001 0.00001 2.08282 A65 2.09145 -0.00000 -0.00000 -0.00001 -0.00001 2.09144 A66 2.09987 0.00000 0.00001 -0.00000 0.00000 2.09987 A67 2.14149 -0.00000 -0.00000 -0.00001 -0.00001 2.14148 A68 2.04175 0.00000 -0.00000 0.00001 0.00001 2.04176 A69 2.09509 -0.00000 -0.00000 -0.00001 -0.00001 2.09508 A70 2.08667 -0.00000 0.00002 -0.00001 0.00001 2.08668 A71 2.10143 0.00000 -0.00001 0.00001 0.00000 2.10143 A72 2.06996 0.00000 -0.00000 0.00000 0.00000 2.06996 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0.00005 -0.01032 D80 3.11230 0.00000 0.00006 0.00001 0.00007 3.11237 D81 -3.13306 -0.00000 -0.00003 -0.00000 -0.00004 -3.13310 D82 0.00010 -0.00000 -0.00004 -0.00001 -0.00005 0.00005 D83 0.00723 -0.00000 -0.00004 -0.00000 -0.00004 0.00719 D84 3.14039 -0.00000 -0.00004 -0.00001 -0.00005 3.14034 D85 0.00635 -0.00000 -0.00002 -0.00000 -0.00002 0.00633 D86 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D87 -3.11656 -0.00000 -0.00004 -0.00000 -0.00005 -3.11661 D88 0.01552 -0.00000 -0.00002 -0.00000 -0.00003 0.01549 D89 3.13910 -0.00000 0.00000 -0.00001 -0.00001 3.13909 D90 0.00093 -0.00000 -0.00001 -0.00001 -0.00002 0.00091 D91 0.00699 -0.00000 -0.00002 -0.00001 -0.00003 0.00696 D92 -3.13119 -0.00000 -0.00003 -0.00001 -0.00003 -3.13122 D93 3.14100 0.00000 0.00000 0.00001 0.00002 3.14102 D94 0.00302 0.00000 0.00001 0.00001 0.00001 0.00303 D95 -0.00401 0.00000 0.00001 0.00001 0.00002 -0.00399 D96 3.14119 0.00000 0.00002 -0.00000 0.00002 3.14121 D97 -0.00013 -0.00000 0.00001 -0.00000 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0.00001 -0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14119 D117 0.00008 0.00000 0.00002 -0.00001 0.00001 0.00009 D118 -3.14082 0.00000 0.00001 0.00001 0.00002 -3.14081 D119 -3.14131 -0.00000 -0.00000 -0.00000 -0.00001 -3.14131 D120 0.00098 0.00000 -0.00001 0.00001 0.00000 0.00098 D121 3.13872 0.00000 -0.00002 0.00004 0.00002 3.13875 D122 -0.00066 0.00000 -0.00001 -0.00000 -0.00001 -0.00067 D123 -0.00354 0.00000 -0.00001 0.00003 0.00001 -0.00353 D124 3.14026 -0.00000 -0.00000 -0.00002 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002141 0.000006 NO RMS Displacement 0.000363 0.000004 NO Predicted change in Energy=-1.075984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965126 7.978142 6.696979 2 9 0 -1.998292 10.815023 2.790472 3 9 0 2.386730 9.352956 -0.045578 4 8 0 1.084205 8.429456 4.475470 5 7 0 1.111696 11.211218 5.092733 6 7 0 2.119788 10.938431 5.948894 7 7 0 2.690139 12.639977 4.570612 8 7 0 -0.488394 7.380157 6.491839 9 7 0 3.765038 4.201603 11.975121 10 6 0 3.039042 11.819995 5.595587 11 6 0 1.469526 12.223216 4.280680 12 6 0 -0.110317 10.438628 5.112328 13 6 0 -0.053698 9.196315 4.180151 14 6 0 -1.351826 8.342669 4.377969 15 6 0 -1.366851 7.117157 3.454724 16 6 0 -1.474001 7.894432 5.808712 17 6 0 -2.183337 7.277745 8.053077 18 6 0 -0.863453 7.031167 7.771744 19 6 0 2.980844 4.683929 11.264335 20 6 0 0.124232 6.435436 8.682256 21 6 0 -0.109779 6.366145 10.063977 22 6 0 0.820591 5.790560 10.913637 23 6 0 2.016506 5.275974 10.391365 24 6 0 2.265891 5.346945 9.013756 25 6 0 1.325807 5.921918 8.172789 26 6 0 0.069072 9.647095 2.728502 27 6 0 1.185720 9.288529 1.971426 28 6 0 1.298913 9.714562 0.656684 29 6 0 0.333257 10.497408 0.042862 30 6 0 -0.785383 10.862364 0.785431 31 6 0 -0.896356 10.436356 2.099294 32 1 0 3.993517 11.876248 6.101830 33 1 0 0.818220 12.621661 3.515338 34 1 0 0.904939 7.986561 5.328320 35 1 0 -2.211201 8.976270 4.142072 36 1 0 -2.733509 7.069913 8.959587 37 1 0 -1.019520 6.780844 10.485577 38 1 0 0.631864 5.744346 11.980746 39 1 0 3.190856 4.949331 8.609922 40 1 0 1.514277 5.970298 7.106198 41 1 0 1.959913 8.677314 2.417956 42 1 0 0.455590 10.811572 -0.987547 43 1 0 -1.573259 11.472812 0.358090 44 1 0 -0.940848 11.088692 4.832497 45 1 0 -0.254917 10.114528 6.144330 46 1 0 -0.485580 6.497127 3.634455 47 1 0 -2.260836 6.515119 3.636517 48 1 0 -1.369049 7.424868 2.406243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923765 0.000000 3 F 8.717486 5.423028 0.000000 4 O 4.640676 4.246403 4.794716 0.000000 5 N 5.444894 3.889653 5.610801 2.849556 0.000000 6 N 5.931214 5.191285 6.206342 3.088424 1.350435 7 N 7.631263 5.336735 5.675013 4.507390 2.192133 8 N 2.556144 5.270504 7.409190 2.764026 4.381188 9 N 9.349660 12.700830 13.150414 9.017005 10.175569 10 C 7.212692 5.852637 6.191489 4.070847 2.082818 11 C 6.597371 4.028584 5.272207 3.818249 1.345961 12 C 4.088404 3.016146 5.832489 2.422652 1.445889 13 C 4.036679 2.886670 4.882317 1.403606 2.500156 14 C 2.848407 3.008421 5.879222 2.439526 3.848169 15 C 3.715911 3.809745 5.598239 2.961711 5.058420 16 C 1.737665 4.232553 7.162768 2.933974 4.266090 17 C 1.714862 6.343626 9.527866 4.980215 5.923942 18 C 2.543406 6.357554 8.778662 4.076028 5.343326 19 C 8.189453 11.583974 12.250180 7.982161 9.175395 20 C 3.983139 7.641924 9.476598 4.753389 6.055399 21 C 4.699811 8.732862 10.833130 6.075711 7.048404 22 C 6.074321 9.958771 11.629610 6.962991 7.959346 23 C 6.765121 10.226106 11.211094 6.768415 8.007578 24 C 6.297158 9.317317 9.906274 5.611978 7.148167 25 C 4.981785 7.997590 8.968787 4.473956 6.124483 26 C 5.266932 2.375266 3.626786 2.359033 3.020453 27 C 6.424756 3.624769 2.348378 2.649255 3.666712 28 C 7.594890 4.078679 1.344350 4.034938 4.685462 29 C 7.842404 3.617507 2.352519 4.948572 5.159137 30 C 6.929388 2.343839 3.609874 4.799041 4.719477 31 C 5.609040 1.354761 4.068524 3.687341 3.686917 32 H 7.998259 6.927703 6.836622 4.794738 3.124969 33 H 6.782243 3.423757 5.081809 4.308965 2.136270 34 H 4.104961 4.782219 5.739470 0.977571 3.239855 35 H 2.844682 2.291978 6.230511 3.357062 4.115871 36 H 2.449066 7.254266 10.607645 6.044055 6.847523 37 H 4.424068 8.743411 11.363253 6.577611 7.297470 38 H 6.770995 10.820841 12.678095 7.983958 8.806909 39 H 7.122441 9.757028 9.744548 5.800254 7.476948 40 H 4.925845 7.378007 7.959362 3.626727 5.628797 41 H 6.561622 4.513973 2.589916 2.249814 3.780817 42 H 8.875898 4.504995 2.596954 5.992845 6.128622 43 H 7.370992 2.555352 4.509795 5.768618 5.449244 44 H 4.153255 2.315804 6.154768 3.361524 2.072600 45 H 3.494968 3.844270 6.772980 2.723565 2.043579 46 H 4.209586 4.652401 5.472528 2.627818 5.186571 47 H 3.464518 4.390204 6.573509 3.944342 5.962204 48 H 4.611289 3.469399 4.882093 3.362939 5.263818 6 7 8 9 10 6 N 0.000000 7 N 2.262791 0.000000 8 N 4.445077 6.438936 0.000000 9 N 9.187334 11.277781 7.632907 0.000000 10 C 1.321744 1.358190 5.740925 9.963203 0.000000 11 C 2.203736 1.321986 5.672556 11.349893 2.086851 12 C 2.433724 3.603047 3.376424 10.050711 3.472776 13 C 3.299615 4.420397 2.971749 10.014562 4.295601 14 C 4.610628 5.902665 2.477982 10.052236 5.731850 15 C 5.742793 6.943048 3.172527 10.365033 6.790572 16 C 4.711783 6.433751 1.304823 8.894331 5.985233 17 C 6.028689 8.039395 2.306683 7.760686 7.344694 18 C 5.243016 7.371161 1.378630 6.862779 6.549655 19 C 8.253128 10.401401 6.487062 1.163106 9.113809 20 C 5.632981 7.873108 2.462871 5.393371 6.856902 21 C 6.542987 8.796453 3.732525 4.832382 7.721791 22 C 7.268917 9.520698 4.877761 3.510171 8.340099 23 C 7.197891 9.410818 5.090031 2.592281 8.177363 24 C 6.378044 8.550429 4.252070 3.511258 7.360843 25 C 5.544503 7.743992 2.871128 4.833949 6.660665 26 C 4.030374 4.384143 4.428598 11.349604 4.665018 27 C 4.406236 4.500139 5.184465 11.515365 4.793503 28 C 5.493557 5.080590 6.533983 12.828932 5.643904 29 C 6.186066 5.535884 7.209831 13.920959 6.316903 30 C 5.925129 5.437532 6.691566 13.794247 6.219396 31 C 4.916159 4.881219 5.366678 12.575082 5.442965 32 H 2.100893 2.150978 6.360382 9.666847 1.081882 33 H 3.232574 2.148957 6.167670 12.294269 3.146768 34 H 3.251846 5.041363 1.913865 8.166152 4.395570 35 H 5.086467 6.134291 3.322205 10.948495 6.145285 36 H 6.898130 8.927748 3.350608 7.716978 8.197689 37 H 6.908131 9.114704 4.073232 5.635887 8.110300 38 H 8.097881 10.329391 5.836005 3.492401 9.136644 39 H 6.640600 8.701310 4.892042 3.494760 7.504351 40 H 5.136958 7.231630 2.525040 5.648063 6.231035 41 H 4.195919 4.568354 4.926798 10.706534 4.597641 42 H 7.134414 6.263339 8.282930 14.922296 7.143445 43 H 6.721700 6.106077 7.453163 14.707934 6.987505 44 H 3.261352 3.957162 4.087954 10.981550 4.117843 45 H 2.521158 4.186626 2.766235 9.226096 3.749653 46 H 5.645330 6.978266 2.990718 9.638667 6.678467 47 H 6.640982 7.930862 3.470260 10.544943 7.750378 48 H 6.088308 6.954054 4.179671 11.327477 6.994306 11 12 13 14 15 11 C 0.000000 12 C 2.524340 0.000000 13 C 3.390051 1.554188 0.000000 14 C 4.798764 2.544341 1.566199 0.000000 15 C 5.899074 3.919018 2.563887 1.534434 0.000000 16 C 5.453219 2.969431 2.522770 1.504283 2.481310 17 C 7.213326 4.789217 4.818280 3.915596 4.673039 18 C 6.677401 4.387539 4.271195 3.671002 4.347122 19 C 10.387317 8.973239 8.930606 8.920787 9.263535 20 C 7.394733 5.368887 5.284227 4.933880 5.478609 21 C 8.381289 6.411236 6.529350 6.146545 6.769526 22 C 9.262629 7.491749 7.596273 7.344904 7.885439 23 C 9.268432 7.684049 7.631120 7.543952 7.934359 24 C 8.385661 6.840522 6.600143 6.599452 6.872649 25 C 7.407802 5.641768 5.344705 5.237405 5.562296 26 C 3.317669 2.518201 1.524979 2.537956 2.998310 27 C 3.745076 3.587159 2.534390 3.622878 3.664785 28 C 4.410873 4.728950 3.809588 4.770374 4.656376 29 C 4.714724 5.089175 4.354278 5.125969 5.094827 30 C 4.376449 4.399694 3.851650 4.424483 4.635710 31 C 3.680857 3.113878 2.564710 3.127832 3.616025 32 H 3.131693 4.459520 5.220617 6.635554 7.641314 33 H 1.081067 2.859753 3.596555 4.874731 5.922650 34 H 4.400631 2.662711 1.923741 2.474464 3.070384 35 H 4.910155 2.737445 2.169029 1.093445 2.154455 36 H 8.131064 5.747241 5.877583 4.951786 5.672169 37 H 8.620644 6.563371 6.820975 6.312892 7.047456 38 H 10.097943 8.352382 8.557766 8.275779 8.864114 39 H 8.637981 7.298171 6.941677 7.075319 7.214447 40 H 6.861817 5.155657 4.628983 4.613668 4.790558 41 H 4.035299 3.827234 2.725679 3.862804 3.817897 42 H 5.547524 6.137411 5.438156 6.176649 6.058363 43 H 5.020793 5.080602 4.701027 5.099632 5.348222 44 H 2.720579 1.091179 2.189447 2.813564 4.225261 45 H 3.300524 1.091319 2.177522 2.731799 4.177872 46 H 6.085075 4.226153 2.787459 2.170075 1.092420 47 H 6.849300 4.711335 3.515083 2.171633 1.093026 48 H 5.881766 4.241469 2.831065 2.174939 1.092705 16 17 18 19 20 16 C 0.000000 17 C 2.433236 0.000000 18 C 2.229684 1.371876 0.000000 19 C 7.740594 6.611265 5.699678 0.000000 20 C 3.597259 2.535789 1.469506 4.230265 0.000000 21 C 4.722716 3.028924 2.502921 3.717883 1.403109 22 C 5.979271 4.406598 3.774467 2.452410 2.424839 23 C 6.327770 5.207049 4.270513 1.429175 2.801091 24 C 5.545160 4.944343 3.764571 2.452724 2.425162 25 C 4.161562 3.763866 2.486791 3.718793 1.402512 26 C 3.865306 6.248061 5.757340 10.294264 6.764982 27 C 4.872616 7.237422 6.552746 10.525349 7.368998 28 C 6.127423 8.530579 7.905726 11.859949 8.748848 29 C 6.579262 8.992387 8.554680 12.912308 9.548949 30 C 5.875046 8.223287 7.968233 12.734400 9.098622 31 C 4.533743 6.861536 6.616122 11.494392 7.770736 32 H 6.770120 7.943999 7.060706 8.911028 7.157681 33 H 5.732410 7.626130 7.224862 11.301835 8.089996 34 H 2.428707 4.179016 3.163907 7.103030 3.776821 35 H 2.119322 4.264004 4.332940 9.803477 5.702925 36 H 3.492021 1.080575 2.215758 6.607466 2.940434 37 H 4.829047 2.741977 2.729819 4.583277 2.163202 38 H 6.866698 5.069837 4.648395 2.674964 3.408127 39 H 6.187188 5.883328 4.634005 2.675902 3.408508 40 H 3.783592 4.034644 2.687377 4.593002 2.152333 41 H 4.888956 7.133015 6.272498 9.759500 6.901970 42 H 7.643439 10.059064 9.631018 13.929592 10.619108 43 H 6.521038 8.785420 8.671464 13.629929 9.876658 44 H 3.382388 5.141910 5.010856 9.887831 6.132523 45 H 2.554923 3.925488 3.539195 8.134863 4.485592 46 H 2.767098 4.797496 4.188693 8.574313 5.084876 47 H 2.690733 4.482589 4.395348 9.434621 5.581610 48 H 3.436321 5.707140 5.403631 10.242076 6.526653 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411792 1.402776 0.000000 24 C 2.790258 2.428011 1.401798 0.000000 25 C 2.415540 2.790116 2.411719 1.386210 0.000000 26 C 8.037775 9.079321 9.034305 7.926016 6.715399 27 C 8.701036 9.608967 9.364090 8.142314 7.057662 28 C 10.084318 10.992345 10.722873 9.479017 8.418830 29 C 10.848334 11.856038 11.712737 10.523273 9.381683 30 C 10.332659 11.440406 11.460031 10.365108 9.134451 31 C 8.978947 10.110586 10.191798 9.149409 7.887046 32 H 7.930756 8.381917 8.116175 7.354985 6.845407 33 H 9.103699 10.069695 10.132855 9.233084 8.175332 34 H 5.107039 6.002108 5.849555 4.733097 3.539899 35 H 6.804241 8.074317 8.403533 7.546500 6.171399 36 H 2.932392 4.252843 5.275495 5.288247 4.291268 37 H 1.085058 2.133051 3.389833 3.875081 3.404012 38 H 2.147247 1.084654 2.159337 3.410426 3.874742 39 H 3.875026 3.410707 2.158548 1.084775 2.148353 40 H 3.397456 3.874286 3.395091 2.142958 1.084194 41 H 8.251470 9.044777 8.668770 7.395239 6.411895 42 H 11.925505 12.922150 12.749861 11.539732 10.420065 43 H 11.064541 12.224486 12.326955 11.277672 10.014316 44 H 7.096585 8.255491 8.569402 7.793188 6.556740 45 H 5.425410 6.526845 6.827025 6.108841 4.918467 46 H 6.441827 7.429119 7.308042 6.150641 4.920209 47 H 6.779490 7.935782 8.090680 7.125348 5.813231 48 H 7.832468 8.935392 8.935430 7.822390 6.540196 26 27 28 29 30 26 C 0.000000 27 C 1.395935 0.000000 28 C 2.410288 1.386673 0.000000 29 C 2.829397 2.430522 1.386405 0.000000 30 C 2.445915 2.787255 2.382922 1.391387 0.000000 31 C 1.396742 2.380945 2.724210 2.396787 1.385653 32 H 5.634691 5.624967 6.448518 7.211782 7.220107 33 H 3.166762 3.691679 4.105386 4.099480 3.622025 34 H 3.196107 3.611467 4.996537 5.879391 5.636069 35 H 2.765471 4.043301 5.001390 5.058818 4.105770 36 H 7.302243 8.313664 9.601708 10.032984 9.219258 37 H 8.341022 9.145619 10.516129 11.166609 10.526465 38 H 10.057445 10.632708 12.018400 12.852775 12.391036 39 H 8.148965 8.180394 9.462604 10.599130 10.582868 40 H 5.896751 6.122458 7.460705 8.472322 8.317021 41 H 2.147601 1.082750 2.148227 3.405851 3.869913 42 H 3.913365 3.407091 2.148982 1.084162 2.164727 43 H 3.413114 3.871164 3.380825 2.164621 1.084442 44 H 2.743162 3.993571 4.933779 4.991349 4.056370 45 H 3.462852 4.491196 5.717396 6.141698 5.436769 46 H 3.324258 3.653879 4.733225 5.438040 5.221314 47 H 4.007772 4.726847 5.638054 5.958380 5.404090 48 H 2.666522 3.192044 3.927044 4.233665 3.845007 31 32 33 34 35 31 C 0.000000 32 H 6.481083 0.000000 33 H 3.117773 4.162702 0.000000 34 H 4.435399 5.026659 4.977808 0.000000 35 H 2.834362 7.123837 4.781115 3.478079 0.000000 36 H 7.859497 8.747600 8.548481 5.221556 5.207251 37 H 9.149190 8.385161 9.277751 5.635122 6.817629 38 H 11.045066 9.135786 10.908497 7.025444 8.942771 39 H 9.444629 7.410599 9.510459 5.021862 8.084562 40 H 7.129229 6.483489 7.590744 2.756349 5.630373 41 H 3.369576 5.285798 4.250363 3.171802 4.523288 42 H 3.390743 7.994357 4.866611 6.933454 6.065731 43 H 2.136406 8.008889 4.123984 6.557331 4.578014 44 H 2.810323 5.155522 2.679406 3.643623 2.559846 45 H 4.108203 4.599419 3.787999 2.557221 3.021873 46 H 4.247703 7.421940 6.262907 2.649743 3.062939 47 H 4.427297 8.598628 6.839965 3.879365 2.513028 48 H 3.063775 7.888553 5.746382 3.745004 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.312999 0.000000 38 H 4.712776 2.457016 0.000000 39 H 6.302161 4.959817 4.306151 0.000000 40 H 4.763180 4.300850 4.958923 2.472747 0.000000 41 H 8.210048 8.806823 10.090241 7.331680 5.431956 42 H 11.095758 12.249706 13.924241 11.574065 9.490388 43 H 9.732289 11.175293 13.143973 11.547525 9.238371 44 H 6.033001 7.107817 9.062722 8.308531 6.115171 45 H 4.831022 5.526707 7.344973 6.680701 4.607589 46 H 5.808468 6.877751 8.454344 6.377078 4.041036 47 H 5.372736 6.965708 8.864984 7.543699 5.156258 48 H 6.703288 8.112495 9.924662 8.087438 5.702537 41 42 43 44 45 41 H 0.000000 42 H 4.291328 0.000000 43 H 4.953903 2.522738 0.000000 44 H 4.478746 5.991640 4.535175 0.000000 45 H 4.566938 7.200997 6.087983 1.772118 0.000000 46 H 3.494784 6.392429 6.055994 4.767080 4.408885 47 H 4.896396 6.871714 5.983274 4.908188 4.823751 48 H 3.556789 5.129998 4.541199 4.415164 4.738023 46 47 48 46 H 0.000000 47 H 1.775349 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295204 0.0722115 0.0655332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2178122779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000397 -0.000061 0.000135 Rot= 1.000000 0.000004 -0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796140 A.U. after 6 cycles NFock= 6 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 0.000008535 0.000000276 -0.000000985 2 9 -0.000002842 0.000001263 0.000001798 3 9 -0.000006335 0.000002236 0.000003933 4 8 -0.000002461 0.000002832 0.000003329 5 7 0.000003993 -0.000018307 0.000006141 6 7 -0.000007877 0.000007135 0.000001057 7 7 -0.000003783 -0.000002145 0.000005894 8 7 0.000011513 -0.000003274 0.000004620 9 7 0.000001020 -0.000002272 -0.000000523 10 6 0.000009327 0.000001047 -0.000006483 11 6 0.000002664 0.000009897 -0.000002599 12 6 0.000001442 0.000013819 -0.000000749 13 6 0.000001935 -0.000015945 0.000009082 14 6 0.000006482 0.000004957 -0.000000944 15 6 -0.000008115 -0.000001068 -0.000001553 16 6 -0.000026440 0.000004280 -0.000000825 17 6 0.000000860 -0.000000439 0.000002123 18 6 -0.000000709 -0.000000323 -0.000003173 19 6 -0.000005335 0.000000548 -0.000002664 20 6 -0.000000286 0.000000522 -0.000005184 21 6 0.000000595 -0.000003614 0.000007585 22 6 -0.000008872 0.000003715 0.000000491 23 6 0.000008145 -0.000004982 -0.000002186 24 6 -0.000001598 -0.000000623 -0.000001536 25 6 0.000003310 0.000000091 -0.000002028 26 6 0.000001239 0.000002383 -0.000005918 27 6 -0.000001994 -0.000001026 0.000002815 28 6 0.000008338 0.000000535 -0.000010768 29 6 -0.000000792 -0.000000028 0.000002900 30 6 -0.000001621 0.000001182 0.000005007 31 6 0.000001776 0.000000305 -0.000007917 32 1 0.000000430 -0.000001760 0.000001019 33 1 0.000003100 -0.000000738 0.000000715 34 1 0.000000934 0.000003206 -0.000003397 35 1 0.000000901 0.000002067 0.000000400 36 1 -0.000002726 0.000000925 -0.000001650 37 1 0.000000869 -0.000001635 0.000000469 38 1 -0.000000805 -0.000001260 0.000000319 39 1 0.000000837 -0.000001244 -0.000002087 40 1 0.000001477 -0.000002114 0.000001077 41 1 -0.000001242 0.000000634 0.000002466 42 1 0.000000685 0.000001204 0.000000040 43 1 0.000000236 0.000001402 0.000000462 44 1 -0.000000647 -0.000002227 0.000003927 45 1 -0.000000356 -0.000002575 -0.000002358 46 1 0.000001899 0.000000634 0.000000697 47 1 0.000002264 0.000001388 -0.000000915 48 1 0.000000031 -0.000000882 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026440 RMS 0.000004839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012125 RMS 0.000002342 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= -9.52D-09 DEPred=-1.08D-08 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.58D-03 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00307 0.00312 0.00430 0.00729 Eigenvalues --- 0.00874 0.00943 0.01311 0.01609 0.01647 Eigenvalues --- 0.01792 0.01871 0.02041 0.02067 0.02075 Eigenvalues --- 0.02128 0.02137 0.02166 0.02172 0.02175 Eigenvalues --- 0.02183 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02260 0.02272 0.02312 Eigenvalues --- 0.02445 0.02477 0.02528 0.03085 0.04488 Eigenvalues --- 0.04693 0.04853 0.05134 0.05444 0.05560 Eigenvalues --- 0.05644 0.05873 0.05934 0.06550 0.06968 Eigenvalues --- 0.07079 0.08424 0.08457 0.09694 0.12747 Eigenvalues --- 0.15565 0.15663 0.15835 0.15913 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16025 0.16043 0.16336 0.16814 0.18246 Eigenvalues --- 0.19060 0.19527 0.20779 0.22031 0.22386 Eigenvalues --- 0.22574 0.22912 0.23140 0.23517 0.23825 Eigenvalues --- 0.23968 0.24440 0.24624 0.24956 0.24982 Eigenvalues --- 0.25045 0.25157 0.25431 0.25831 0.26637 Eigenvalues --- 0.27652 0.27931 0.29246 0.29819 0.30815 Eigenvalues --- 0.31490 0.33194 0.34101 0.34469 0.34537 Eigenvalues --- 0.34557 0.34668 0.34797 0.34937 0.35324 Eigenvalues --- 0.35414 0.35448 0.35479 0.35488 0.35534 Eigenvalues --- 0.35676 0.35882 0.35955 0.36016 0.36379 Eigenvalues --- 0.39496 0.39740 0.41052 0.41620 0.42353 Eigenvalues --- 0.43004 0.43487 0.45368 0.46430 0.46602 Eigenvalues --- 0.46740 0.46848 0.47004 0.47531 0.47698 Eigenvalues --- 0.47825 0.48010 0.50859 0.51185 0.52130 Eigenvalues --- 0.53564 0.54124 0.54964 0.56629 0.60136 Eigenvalues --- 0.65423 0.66442 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.14403884D-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: 1.26139 -0.26139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032556 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28371 -0.00001 0.00001 -0.00003 -0.00002 3.28369 R2 3.24062 -0.00000 -0.00001 -0.00000 -0.00001 3.24061 R3 2.56013 0.00000 -0.00000 0.00000 -0.00000 2.56013 R4 2.54045 -0.00001 0.00000 -0.00001 -0.00001 2.54045 R5 2.65243 -0.00000 0.00001 -0.00001 -0.00000 2.65243 R6 1.84734 -0.00000 0.00001 0.00000 0.00001 1.84735 R7 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R8 2.54350 0.00001 -0.00000 0.00001 0.00000 2.54350 R9 2.73233 0.00000 -0.00000 -0.00000 -0.00000 2.73233 R10 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49774 R11 2.56661 -0.00000 0.00000 -0.00001 -0.00000 2.56660 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.46576 0.00001 -0.00001 0.00002 0.00001 2.46577 R14 2.60523 -0.00000 0.00000 -0.00000 0.00000 2.60524 R15 2.19795 0.00000 -0.00000 0.00000 -0.00000 2.19795 R16 2.04446 0.00000 -0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93699 0.00001 -0.00001 0.00001 0.00001 2.93700 R19 2.06203 -0.00000 0.00000 -0.00000 -0.00000 2.06203 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95969 -0.00000 0.00000 -0.00000 0.00000 2.95969 R22 2.88179 0.00001 -0.00001 0.00002 0.00001 2.88180 R23 2.89966 0.00000 -0.00001 0.00001 0.00000 2.89967 R24 2.84268 0.00000 -0.00000 0.00001 0.00000 2.84269 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06437 0.00000 -0.00000 0.00000 0.00000 2.06438 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59247 0.00000 0.00000 0.00000 0.00000 2.59247 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77696 0.00000 -0.00000 0.00001 0.00000 2.77697 R32 2.70075 -0.00000 0.00000 -0.00001 -0.00000 2.70075 R33 2.65149 0.00001 -0.00000 0.00001 0.00001 2.65150 R34 2.65036 0.00001 -0.00000 0.00001 0.00000 2.65037 R35 2.61767 -0.00000 -0.00000 -0.00001 -0.00001 2.61766 R36 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R37 2.65086 0.00001 -0.00000 0.00001 0.00001 2.65087 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 -0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 -0.00000 0.00000 -0.00000 2.61956 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 2.63794 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00001 2.63946 R45 2.62043 0.00001 -0.00000 0.00001 0.00001 2.62044 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61993 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61851 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A18 1.92849 0.00000 -0.00000 0.00001 0.00001 1.92849 A19 1.91200 -0.00000 0.00001 -0.00003 -0.00002 1.91198 A20 1.89503 -0.00000 0.00000 -0.00001 -0.00001 1.89502 A21 1.91777 -0.00000 0.00001 -0.00002 -0.00001 1.91776 A22 1.92579 0.00000 -0.00000 0.00002 0.00002 1.92581 A23 1.87184 0.00000 -0.00000 0.00000 0.00000 1.87184 A24 1.90680 0.00000 -0.00000 0.00000 0.00000 1.90680 A25 1.91516 0.00000 -0.00000 -0.00000 -0.00001 1.91515 A26 1.92631 -0.00000 0.00000 -0.00001 -0.00001 1.92630 A27 1.94704 0.00000 -0.00000 0.00000 0.00000 1.94704 A28 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A29 1.88424 -0.00000 -0.00000 -0.00001 -0.00001 1.88423 A30 1.91080 -0.00000 0.00001 -0.00001 -0.00000 1.91080 A31 1.90212 0.00000 0.00000 0.00001 0.00001 1.90213 A32 1.89022 0.00000 -0.00000 -0.00000 -0.00000 1.89022 A33 1.92454 -0.00000 0.00000 -0.00002 -0.00002 1.92452 A34 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 A35 1.93098 0.00000 -0.00000 0.00002 0.00001 1.93099 A36 1.89634 0.00000 0.00000 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A55 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A56 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A57 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A58 2.09580 0.00000 0.00000 0.00000 0.00001 2.09580 A59 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A60 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A62 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08282 0.00000 0.00000 0.00001 0.00001 2.08284 A65 2.09144 -0.00000 -0.00000 -0.00001 -0.00002 2.09142 A66 2.09987 -0.00000 0.00000 -0.00001 -0.00001 2.09986 A67 2.14148 0.00000 -0.00000 0.00001 0.00000 2.14148 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A70 2.08668 -0.00000 0.00000 -0.00002 -0.00001 2.08667 A71 2.10143 0.00000 0.00000 0.00001 0.00001 2.10144 A72 2.06996 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07625 0.00000 -0.00000 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0.00228 D25 3.13244 0.00000 -0.00002 0.00005 0.00004 3.13248 D26 -0.00834 0.00000 -0.00001 0.00003 0.00002 -0.00831 D27 -3.12407 0.00000 -0.00001 0.00006 0.00005 -3.12402 D28 0.01384 -0.00000 -0.00000 -0.00002 -0.00002 0.01382 D29 3.14127 -0.00000 0.00001 0.00001 0.00001 3.14129 D30 0.92383 -0.00000 0.00004 -0.00026 -0.00022 0.92361 D31 3.03889 -0.00000 0.00004 -0.00024 -0.00020 3.03869 D32 -1.13022 -0.00000 0.00004 -0.00025 -0.00021 -1.13043 D33 3.05304 0.00000 0.00004 -0.00020 -0.00017 3.05288 D34 -1.11508 0.00000 0.00003 -0.00018 -0.00015 -1.11523 D35 0.99900 0.00000 0.00003 -0.00020 -0.00016 0.99883 D36 -1.14308 -0.00000 0.00004 -0.00023 -0.00019 -1.14327 D37 0.97199 0.00000 0.00004 -0.00021 -0.00017 0.97182 D38 3.08606 -0.00000 0.00004 -0.00022 -0.00018 3.08588 D39 -1.05578 -0.00000 0.00001 -0.00004 -0.00003 -1.05581 D40 1.07398 -0.00000 0.00001 -0.00004 -0.00003 1.07394 D41 3.13794 -0.00000 0.00001 -0.00004 -0.00004 3.13790 D42 3.11722 0.00000 0.00000 -0.00003 -0.00003 3.11719 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D115 0.00059 -0.00000 -0.00000 0.00000 0.00000 0.00060 D116 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D117 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D118 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D120 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D121 3.13875 0.00000 0.00001 0.00001 0.00002 3.13876 D122 -0.00067 0.00000 -0.00000 0.00001 0.00001 -0.00066 D123 -0.00353 0.00000 0.00000 0.00000 0.00001 -0.00352 D124 3.14024 0.00000 -0.00001 0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001820 0.000006 NO RMS Displacement 0.000326 0.000004 NO Predicted change in Energy=-4.467525D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965233 7.978040 6.696953 2 9 0 -1.998381 10.815015 2.790418 3 9 0 2.386628 9.352906 -0.045633 4 8 0 1.084107 8.429432 4.475424 5 7 0 1.111809 11.211038 5.092852 6 7 0 2.119670 10.938197 5.949267 7 7 0 2.690617 12.639455 4.570887 8 7 0 -0.488456 7.380266 6.491815 9 7 0 3.765279 4.202058 11.975085 10 6 0 3.039181 11.819514 5.596008 11 6 0 1.469982 12.222891 4.280766 12 6 0 -0.110334 10.438650 5.112271 13 6 0 -0.053780 9.196318 4.180111 14 6 0 -1.351945 8.342734 4.377952 15 6 0 -1.367057 7.117229 3.454694 16 6 0 -1.474107 7.894483 5.808694 17 6 0 -2.183402 7.277647 8.053024 18 6 0 -0.863492 7.031179 7.771702 19 6 0 2.981022 4.684284 11.264300 20 6 0 0.124244 6.435514 8.682203 21 6 0 -0.109926 6.365853 10.063884 22 6 0 0.820495 5.790362 10.913545 23 6 0 2.016631 5.276229 10.391325 24 6 0 2.266172 5.347557 9.013763 25 6 0 1.326034 5.922437 8.172791 26 6 0 0.068981 9.647082 2.728450 27 6 0 1.185625 9.288502 1.971379 28 6 0 1.298823 9.714528 0.656632 29 6 0 0.333171 10.497379 0.042811 30 6 0 -0.785466 10.862353 0.785380 31 6 0 -0.896444 10.436350 2.099241 32 1 0 3.993567 11.875647 6.102434 33 1 0 0.818909 12.621362 3.515241 34 1 0 0.904852 7.986622 5.328328 35 1 0 -2.211290 8.976391 4.142089 36 1 0 -2.733583 7.069750 8.959513 37 1 0 -1.019845 6.780181 10.485462 38 1 0 0.631634 5.743861 11.980619 39 1 0 3.191304 4.950294 8.609964 40 1 0 1.514642 5.971071 7.106238 41 1 0 1.959807 8.677287 2.417928 42 1 0 0.455508 10.811538 -0.987599 43 1 0 -1.573336 11.472805 0.358033 44 1 0 -0.940744 11.088828 4.832347 45 1 0 -0.255114 10.114562 6.144250 46 1 0 -0.485771 6.497199 3.634366 47 1 0 -2.261027 6.515190 3.636540 48 1 0 -1.369319 7.424939 2.406212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923845 0.000000 3 F 8.717519 5.423030 0.000000 4 O 4.640701 4.246408 4.794718 0.000000 5 N 5.444969 3.889899 5.610868 2.849441 0.000000 6 N 5.931088 5.191517 6.206709 3.088447 1.350435 7 N 7.631355 5.337167 5.675039 4.507136 2.192136 8 N 2.556138 5.270457 7.409159 2.763971 4.380954 9 N 9.349680 12.700752 13.150269 9.016889 10.175060 10 C 7.212627 5.852981 6.191776 4.070709 2.082829 11 C 6.597564 4.028994 5.272076 3.818000 1.345964 12 C 4.088554 3.016185 5.832463 2.422647 1.445888 13 C 4.036738 2.886677 4.882317 1.403606 2.500158 14 C 2.848415 3.008375 5.879242 2.439543 3.848160 15 C 3.715832 3.809653 5.598276 2.961752 5.058419 16 C 1.737655 4.232537 7.162780 2.933980 4.266020 17 C 1.714859 6.343677 9.527860 4.980205 5.923900 18 C 2.543412 6.357561 8.778634 4.075991 5.343152 19 C 8.189472 11.583911 12.250058 7.982059 9.174925 20 C 3.983149 7.641904 9.476533 4.753318 6.055110 21 C 4.699803 8.732961 10.833171 6.075768 7.048377 22 C 6.074317 9.958835 11.629621 6.963016 7.959212 23 C 6.765142 10.226058 11.210989 6.768321 8.007151 24 C 6.297194 9.317163 9.906057 5.611751 7.147482 25 C 4.981825 7.997437 8.968582 4.473710 6.123824 26 C 5.266989 2.375267 3.626784 2.359040 3.020570 27 C 6.424795 3.624771 2.348381 2.649255 3.666768 28 C 7.594935 4.078684 1.344347 4.034941 4.685569 29 C 7.842457 3.617508 2.352515 4.948572 5.159311 30 C 6.929455 2.343839 3.609875 4.799045 4.719698 31 C 5.609112 1.354761 4.068525 3.687350 3.687130 32 H 7.998106 6.928047 6.837046 4.794634 3.124979 33 H 6.782586 3.424235 5.081375 4.308661 2.136273 34 H 4.104968 4.782212 5.739499 0.977578 3.239620 35 H 2.844725 2.291918 6.230540 3.357069 4.115893 36 H 2.449047 7.254328 10.607640 6.044050 6.847508 37 H 4.424049 8.743634 11.363404 6.577781 7.297718 38 H 6.770977 10.820969 12.678168 7.984045 8.806925 39 H 7.122486 9.756788 9.744222 5.799923 7.476048 40 H 4.925924 7.377766 7.959047 3.626305 5.627899 41 H 6.561633 4.513965 2.589936 2.249794 3.780769 42 H 8.875952 4.504996 2.596947 5.992845 6.128802 43 H 7.371069 2.555356 4.509794 5.768625 5.449498 44 H 4.153590 2.315825 6.154634 3.361518 2.072624 45 H 3.494990 3.844191 6.773003 2.723629 2.043569 46 H 4.209521 4.652287 5.472488 2.627817 5.186494 47 H 3.464385 4.390148 6.573563 3.944360 5.962202 48 H 4.611217 3.469286 4.882186 3.363026 5.263893 6 7 8 9 10 6 N 0.000000 7 N 2.262784 0.000000 8 N 4.444722 6.438598 0.000000 9 N 9.186625 11.276822 7.632924 0.000000 10 C 1.321746 1.358188 5.740524 9.962202 0.000000 11 C 2.203731 1.321986 5.672322 11.349216 2.086855 12 C 2.433727 3.603049 3.376364 10.050556 3.472784 13 C 3.299688 4.420363 2.971694 10.014463 4.295617 14 C 4.610594 5.902656 2.477978 10.052244 5.731811 15 C 5.742818 6.943024 3.172575 10.365142 6.790555 16 C 4.711602 6.433650 1.304829 8.894355 5.985054 17 C 6.028420 8.039298 2.306674 7.760710 7.344443 18 C 5.242644 7.370866 1.378631 6.862790 6.549248 19 C 8.252450 10.400521 6.487081 1.163106 9.112871 20 C 5.632479 7.872615 2.462876 5.393379 6.856304 21 C 6.542744 8.796257 3.732559 4.832382 7.721477 22 C 7.268571 9.520333 4.877791 3.510175 8.339631 23 C 7.197248 9.410039 5.090050 2.592279 8.176505 24 C 6.377135 8.549331 4.252070 3.511256 7.359674 25 C 5.543624 7.743005 2.871119 4.833949 6.659594 26 C 4.030628 4.384273 4.428556 11.349501 4.665237 27 C 4.406533 4.500148 5.184424 11.515236 4.793707 28 C 5.493918 5.080717 6.533950 12.828800 5.644223 29 C 6.186446 5.536200 7.209793 13.920833 6.317320 30 C 5.925479 5.437951 6.691528 13.794141 6.219826 31 C 4.916452 4.881569 5.366639 12.574990 5.443314 32 H 2.100896 2.150980 6.359922 9.665615 1.081883 33 H 3.232570 2.148955 6.167519 12.293687 3.146770 34 H 3.251637 5.040985 1.913812 8.166049 4.395233 35 H 5.086432 6.134378 3.322195 10.948491 6.145297 36 H 6.897864 8.927687 3.350604 7.717029 8.197452 37 H 6.908163 9.114868 4.073291 5.635877 8.110322 38 H 8.097690 10.329218 5.836043 3.492409 9.136361 39 H 6.639480 8.699886 4.892030 3.494759 7.502883 40 H 5.135852 7.230371 2.525025 5.648047 6.229710 41 H 4.196145 4.568161 4.926745 10.706384 4.597699 42 H 7.134816 6.263687 8.282894 14.922165 7.143898 43 H 6.722053 6.106596 7.453128 14.707837 6.987983 44 H 3.261339 3.957220 4.088011 10.981483 4.117874 45 H 2.521109 4.186632 2.766157 9.226045 3.749641 46 H 5.645313 6.978096 2.990791 9.638812 6.678350 47 H 6.640949 7.930851 3.470296 10.545059 7.750327 48 H 6.088454 6.954141 4.179721 11.327595 6.994424 11 12 13 14 15 11 C 0.000000 12 C 2.524344 0.000000 13 C 3.390004 1.554191 0.000000 14 C 4.798785 2.544345 1.566199 0.000000 15 C 5.899065 3.919024 2.563891 1.534437 0.000000 16 C 5.453196 2.969457 2.522774 1.504286 2.481310 17 C 7.213361 4.789320 4.818303 3.915595 4.672986 18 C 6.677245 4.387560 4.271181 3.671008 4.347130 19 C 10.386702 8.973109 8.930521 8.920799 9.263637 20 C 7.394416 5.368850 5.284181 4.933883 5.478646 21 C 8.381256 6.411408 6.529431 6.146584 6.769515 22 C 9.262453 7.491850 7.596317 7.344935 7.885456 23 C 9.267895 7.683943 7.631047 7.543965 7.934449 24 C 8.384831 6.840223 6.599949 6.599439 6.872797 25 C 7.407044 5.641464 5.344500 5.237386 5.562437 26 C 3.317722 2.518201 1.524985 2.537955 2.998298 27 C 3.744966 3.587137 2.534388 3.622891 3.664810 28 C 4.410842 4.728931 3.809590 4.770389 4.656396 29 C 4.714869 5.089161 4.354278 5.125969 5.094814 30 C 4.376738 4.399695 3.851654 4.424472 4.635670 31 C 3.681135 3.113892 2.564719 3.127816 3.615978 32 H 3.131699 4.459527 5.220646 6.635497 7.641293 33 H 1.081066 2.859760 3.596466 4.874786 5.922634 34 H 4.400311 2.662654 1.923731 2.474503 3.070492 35 H 4.910270 2.737420 2.169023 1.093446 2.154466 36 H 8.131143 5.747365 5.877612 4.951779 5.672097 37 H 8.620939 6.563749 6.821177 6.312966 7.047401 38 H 10.097940 8.352591 8.557872 8.275824 8.864102 39 H 8.636873 7.297721 6.941389 7.075287 7.214643 40 H 6.860798 5.155164 4.628648 4.613638 4.790788 41 H 4.035023 3.827188 2.725658 3.862813 3.817943 42 H 5.547680 6.137396 5.438156 6.176651 6.058352 43 H 5.021180 5.080613 4.701034 5.099618 5.348168 44 H 2.720651 1.091178 2.189455 2.813645 4.225313 45 H 3.300542 1.091318 2.177510 2.731707 4.177814 46 H 6.084928 4.226132 2.787418 2.170064 1.092421 47 H 6.849329 4.711348 3.515090 2.171644 1.093024 48 H 5.881830 4.241492 2.831103 2.174950 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229696 1.371878 0.000000 19 C 7.740619 6.611286 5.699689 0.000000 20 C 3.597273 2.535801 1.469508 4.230273 0.000000 21 C 4.722747 3.028898 2.502922 3.717881 1.403114 22 C 5.979300 4.406585 3.774470 2.452410 2.424845 23 C 6.327797 5.207072 4.270525 1.429173 2.801101 24 C 5.545176 4.944388 3.764584 2.452725 2.425167 25 C 4.161575 3.763918 2.486807 3.718795 1.402515 26 C 3.865311 6.248083 5.757329 10.294177 6.764939 27 C 4.872623 7.237423 6.552720 10.525239 7.368937 28 C 6.127434 8.530586 7.905706 11.859838 8.748792 29 C 6.579265 8.992403 8.554665 12.912203 9.548900 30 C 5.875046 8.223320 7.968229 12.734314 9.098588 31 C 4.533743 6.861574 6.616123 11.494317 7.770707 32 H 6.769890 7.943636 7.060195 8.909871 7.156949 33 H 5.732473 7.626312 7.224824 11.301321 8.089795 34 H 2.428721 4.178986 3.163856 7.102935 3.776740 35 H 2.119324 4.264026 4.332954 9.803477 5.702929 36 H 3.492009 1.080575 2.215767 6.607511 2.940464 37 H 4.829098 2.741914 2.729825 4.583264 2.163211 38 H 6.866729 5.069805 4.648395 2.674966 3.408134 39 H 6.187198 5.883385 4.634020 2.675907 3.408512 40 H 3.783617 4.034734 2.687414 4.592991 2.152343 41 H 4.888951 7.132986 6.272446 9.759368 6.901882 42 H 7.643443 10.059080 9.631003 13.929483 10.619058 43 H 6.521038 8.785466 8.671470 13.629851 9.876633 44 H 3.382540 5.142184 5.011017 9.887793 6.132612 45 H 2.554857 3.925532 3.539205 8.134827 4.485590 46 H 2.767113 4.797457 4.188718 8.574451 5.084937 47 H 2.690714 4.482488 4.395328 9.434724 5.581629 48 H 3.436326 5.707094 5.403646 10.242187 6.526696 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411793 1.402779 0.000000 24 C 2.790255 2.428010 1.401797 0.000000 25 C 2.415539 2.790116 2.411721 1.386210 0.000000 26 C 8.037852 9.079364 9.034232 7.925826 6.715208 27 C 8.701090 9.608988 9.363995 8.142100 7.057452 28 C 10.084373 10.992367 10.722779 9.478809 8.418631 29 C 10.848398 11.856068 11.712650 10.523076 9.381495 30 C 10.332739 11.440452 11.459961 10.364929 9.134279 31 C 8.979036 10.110640 10.191738 9.149238 7.886877 32 H 7.930295 8.381281 8.115120 7.353617 6.844182 33 H 9.103783 10.069631 10.132426 9.232364 8.174690 34 H 5.107069 6.002110 5.849463 4.732894 3.539665 35 H 6.804284 8.074349 8.403538 7.546475 6.171373 36 H 2.932351 4.252828 5.275541 5.288330 4.291357 37 H 1.085057 2.133037 3.389826 3.875076 3.404015 38 H 2.147244 1.084655 2.159341 3.410426 3.874743 39 H 3.875024 3.410708 2.158549 1.084777 2.148351 40 H 3.397461 3.874284 3.395083 2.142945 1.084192 41 H 8.251495 9.044771 8.668649 7.394998 6.411655 42 H 11.925565 12.922177 12.749771 11.539533 10.419879 43 H 11.064631 12.224542 12.326896 11.277506 10.014159 44 H 7.096882 8.255706 8.569400 7.792993 6.556558 45 H 5.425627 6.527007 6.827001 6.108627 4.918224 46 H 6.441833 7.429159 7.308165 6.150835 4.920396 47 H 6.779401 7.935739 8.090766 7.125547 5.813427 48 H 7.832476 8.935427 8.935527 7.822534 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395934 0.000000 28 C 2.410288 1.386676 0.000000 29 C 2.829391 2.430521 1.386404 0.000000 30 C 2.445912 2.787257 2.382926 1.391389 0.000000 31 C 1.396744 2.380949 2.724214 2.396785 1.385650 32 H 5.634949 5.625253 6.448941 7.212292 7.220595 33 H 3.166667 3.691335 4.105076 4.099392 3.622192 34 H 3.196118 3.611486 4.996560 5.879405 5.636079 35 H 2.765473 4.043319 5.001415 5.058830 4.105768 36 H 7.302270 8.313668 9.601717 10.033005 9.219298 37 H 8.341217 9.145786 10.516298 11.166789 10.526665 38 H 10.057551 10.632792 12.018486 12.852870 12.391146 39 H 8.148676 8.180074 9.462288 10.598829 10.582593 40 H 5.896442 6.122122 7.460393 8.472033 8.316754 41 H 2.147591 1.082750 2.148239 3.405856 3.869916 42 H 3.913360 3.407090 2.148978 1.084162 2.164729 43 H 3.413114 3.871167 3.380828 2.164622 1.084443 44 H 2.743093 3.993465 4.933655 4.991225 4.056273 45 H 3.462840 4.491209 5.717403 6.141676 5.436723 46 H 3.324183 3.653829 4.733168 5.437956 5.221217 47 H 4.007782 4.726884 5.638098 5.958404 5.404093 48 H 2.666545 3.192129 3.927114 4.233677 3.844970 31 32 33 34 35 31 C 0.000000 32 H 6.481461 0.000000 33 H 3.117976 4.162705 0.000000 34 H 4.435407 5.026322 4.977498 0.000000 35 H 2.834348 7.123825 4.781303 3.478094 0.000000 36 H 7.859543 8.747234 8.548725 5.221529 5.207268 37 H 9.149400 8.385047 9.278168 5.635246 6.817716 38 H 11.045185 9.135341 10.908608 7.025496 8.942818 39 H 9.444364 7.408903 9.509456 5.021582 8.084515 40 H 7.128961 6.482030 7.589841 2.755949 5.630337 41 H 3.369575 5.285951 4.249880 3.171810 4.523300 42 H 3.390740 7.994921 4.866528 6.933469 6.065746 43 H 2.136405 8.009422 4.124316 6.557341 4.578007 44 H 2.810260 5.155544 2.679517 3.643611 2.559909 45 H 4.108156 4.599398 3.788042 2.557221 3.021705 46 H 4.247608 7.421828 6.262728 2.649853 3.062938 47 H 4.427287 8.598551 6.840034 3.879439 2.513078 48 H 3.063729 7.888689 5.746399 3.745144 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.312849 0.000000 38 H 4.712721 2.456997 0.000000 39 H 6.302266 4.959814 4.306155 0.000000 40 H 4.763312 4.300865 4.958922 2.472725 0.000000 41 H 8.210019 8.806955 10.090297 7.331329 5.431577 42 H 11.095779 12.249884 13.924333 11.573763 9.490105 43 H 9.732344 11.175504 13.144093 11.547264 9.238125 44 H 6.033304 7.108334 9.063048 8.308178 6.114813 45 H 4.831086 5.527119 7.345240 6.680360 4.607166 46 H 5.808414 6.877706 8.454351 6.377333 4.041332 47 H 5.372605 6.965521 8.864879 7.543988 5.156603 48 H 6.703218 8.112468 9.924671 8.087626 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291335 0.000000 43 H 4.953906 2.522738 0.000000 44 H 4.478633 5.991510 4.535096 0.000000 45 H 4.566959 7.200974 6.087925 1.772109 0.000000 46 H 3.494761 6.392346 6.055890 4.767098 4.408859 47 H 4.896439 6.871742 5.983266 4.908286 4.823668 48 H 3.556907 5.130009 4.541131 4.415189 4.737980 46 47 48 46 H 0.000000 47 H 1.775349 0.000000 48 H 1.774746 1.771015 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295155 0.0722150 0.0655337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2240985239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000076 -0.000081 0.000115 Rot= 1.000000 0.000003 -0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3506 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796140 A.U. after 5 cycles NFock= 5 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 0.000005528 0.000000135 -0.000001093 2 9 -0.000002339 0.000002212 0.000001428 3 9 -0.000004231 0.000001775 0.000003039 4 8 -0.000005667 0.000000887 0.000007394 5 7 0.000003544 -0.000007360 0.000007128 6 7 -0.000002993 -0.000004686 -0.000004368 7 7 -0.000001973 -0.000002661 0.000001916 8 7 0.000008049 -0.000004009 0.000004219 9 7 0.000000853 -0.000003352 0.000000217 10 6 -0.000000033 0.000006007 -0.000000283 11 6 0.000004410 0.000005565 -0.000004428 12 6 -0.000000291 0.000010765 0.000003864 13 6 0.000002209 -0.000012079 0.000004515 14 6 0.000005333 0.000006360 0.000000562 15 6 -0.000004287 -0.000000401 -0.000001608 16 6 -0.000014953 0.000000978 -0.000000275 17 6 0.000000553 -0.000002243 0.000004405 18 6 -0.000001521 0.000002508 -0.000005813 19 6 -0.000003930 0.000001824 -0.000003378 20 6 -0.000000637 -0.000000054 -0.000002660 21 6 0.000000784 -0.000002518 0.000004999 22 6 -0.000006241 0.000001886 0.000000377 23 6 0.000005249 -0.000004218 -0.000001866 24 6 -0.000000466 -0.000001232 -0.000000491 25 6 0.000000876 -0.000000198 -0.000001610 26 6 0.000001282 0.000002621 -0.000003588 27 6 -0.000001844 -0.000000088 0.000001453 28 6 0.000006188 -0.000000430 -0.000007492 29 6 -0.000001194 0.000001080 0.000002641 30 6 -0.000001025 0.000001239 0.000002383 31 6 0.000003120 -0.000001251 -0.000004444 32 1 -0.000000098 -0.000001717 0.000000926 33 1 0.000001866 -0.000000638 0.000000388 34 1 0.000001783 0.000003766 -0.000008495 35 1 0.000001102 0.000000619 0.000000133 36 1 -0.000001974 0.000000965 -0.000000841 37 1 0.000000365 -0.000000982 -0.000000135 38 1 -0.000000509 -0.000001153 -0.000000279 39 1 -0.000000015 -0.000001104 -0.000001680 40 1 0.000000495 -0.000001023 0.000000081 41 1 -0.000000546 0.000000431 0.000001086 42 1 0.000000422 0.000001256 -0.000000008 43 1 0.000000381 0.000001318 0.000000532 44 1 0.000000672 -0.000000935 0.000002896 45 1 0.000000077 -0.000001453 -0.000000955 46 1 0.000000830 0.000000293 0.000000435 47 1 0.000000918 0.000001369 -0.000000188 48 1 -0.000000121 -0.000000077 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014953 RMS 0.000003454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009391 RMS 0.000001630 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= -5.52D-09 DEPred=-4.47D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.01D-03 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00261 0.00312 0.00399 0.00710 Eigenvalues --- 0.00873 0.00949 0.01312 0.01560 0.01620 Eigenvalues --- 0.01792 0.01869 0.02044 0.02067 0.02077 Eigenvalues --- 0.02128 0.02138 0.02168 0.02173 0.02175 Eigenvalues --- 0.02183 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02276 0.02419 Eigenvalues --- 0.02454 0.02480 0.03081 0.03133 0.04506 Eigenvalues --- 0.04641 0.04843 0.05134 0.05465 0.05540 Eigenvalues --- 0.05618 0.05922 0.05940 0.06557 0.06963 Eigenvalues --- 0.07298 0.08448 0.08480 0.09646 0.12729 Eigenvalues --- 0.15169 0.15568 0.15721 0.15935 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16026 0.16061 0.16157 0.16832 0.18334 Eigenvalues --- 0.19113 0.19646 0.20486 0.22012 0.22265 Eigenvalues --- 0.22793 0.22952 0.22969 0.23476 0.23793 Eigenvalues --- 0.24005 0.24594 0.24887 0.24974 0.25030 Eigenvalues --- 0.25053 0.25110 0.25671 0.25802 0.26751 Eigenvalues --- 0.27569 0.28007 0.29230 0.29572 0.30760 Eigenvalues --- 0.31448 0.33245 0.34082 0.34468 0.34536 Eigenvalues --- 0.34573 0.34702 0.34796 0.34826 0.35326 Eigenvalues --- 0.35415 0.35447 0.35469 0.35486 0.35498 Eigenvalues --- 0.35668 0.35862 0.35948 0.36081 0.36377 Eigenvalues --- 0.39647 0.39924 0.41076 0.41644 0.42348 Eigenvalues --- 0.42994 0.43508 0.45373 0.46400 0.46598 Eigenvalues --- 0.46734 0.46814 0.46965 0.47496 0.47585 Eigenvalues --- 0.47808 0.48016 0.50199 0.51221 0.52141 Eigenvalues --- 0.53331 0.54101 0.56070 0.56800 0.59789 Eigenvalues --- 0.64844 0.66888 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.98683723D-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: 1.59948 -0.59948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020638 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28369 -0.00000 -0.00001 -0.00001 -0.00002 3.28367 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00001 3.24061 R3 2.56013 0.00000 -0.00000 0.00000 0.00000 2.56013 R4 2.54045 -0.00001 -0.00000 -0.00001 -0.00001 2.54044 R5 2.65243 -0.00001 -0.00000 -0.00001 -0.00001 2.65242 R6 1.84735 -0.00001 0.00001 -0.00001 -0.00000 1.84735 R7 2.55195 -0.00001 -0.00000 -0.00001 -0.00001 2.55194 R8 2.54350 0.00001 0.00000 0.00001 0.00001 2.54351 R9 2.73233 -0.00000 -0.00000 -0.00001 -0.00001 2.73232 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00001 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46577 0.00001 0.00001 0.00001 0.00001 2.46578 R14 2.60524 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 -0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R18 2.93700 0.00000 0.00000 0.00001 0.00001 2.93701 R19 2.06203 -0.00000 -0.00000 -0.00000 -0.00000 2.06203 R20 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R21 2.95969 -0.00000 0.00000 -0.00001 -0.00001 2.95968 R22 2.88180 0.00001 0.00001 0.00002 0.00002 2.88183 R23 2.89967 0.00000 0.00000 0.00000 0.00001 2.89967 R24 2.84269 0.00000 0.00000 0.00000 0.00001 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59247 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 -0.00000 0.00000 2.77697 R32 2.70075 -0.00000 -0.00000 -0.00000 -0.00001 2.70074 R33 2.65150 0.00000 0.00001 0.00000 0.00001 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 0.00000 2.65037 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00001 2.61765 R36 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R37 2.65087 0.00000 0.00000 0.00001 0.00001 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R39 2.64901 0.00000 -0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 -0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 -0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00001 2.63947 R45 2.62044 0.00000 0.00000 0.00000 0.00001 2.62045 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 0.00000 2.62935 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61850 -0.00000 -0.00000 -0.00000 -0.00001 2.61849 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56415 0.00000 0.00000 0.00001 0.00001 1.56416 A2 1.85709 0.00000 -0.00001 0.00001 -0.00000 1.85708 A3 1.91337 0.00000 -0.00001 0.00000 -0.00000 1.91337 A4 2.11109 -0.00000 0.00000 -0.00000 0.00000 2.11109 A5 2.25832 0.00000 0.00000 -0.00000 0.00000 2.25832 A6 1.78748 -0.00000 0.00001 -0.00000 0.00000 1.78748 A7 1.78480 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96095 -0.00000 0.00000 -0.00001 -0.00000 1.96095 A9 2.01056 0.00000 -0.00001 0.00000 -0.00000 2.01056 A10 2.12138 -0.00000 0.00000 -0.00001 -0.00001 2.12137 A11 2.15122 0.00000 0.00000 0.00000 0.00001 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14608 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 -0.00000 0.00000 -0.00000 2.20848 A15 1.96947 -0.00000 -0.00000 -0.00001 -0.00001 1.96946 A16 1.89812 0.00000 0.00002 0.00000 0.00003 1.89815 A17 1.85821 0.00000 -0.00001 0.00000 -0.00000 1.85821 A18 1.92849 0.00000 0.00000 0.00001 0.00001 1.92851 A19 1.91198 -0.00000 -0.00001 -0.00001 -0.00002 1.91197 A20 1.89502 -0.00000 -0.00001 -0.00000 -0.00001 1.89501 A21 1.91776 -0.00000 -0.00001 -0.00001 -0.00001 1.91775 A22 1.92581 0.00000 0.00001 0.00000 0.00001 1.92582 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 -0.00000 0.00001 0.00000 1.91515 A26 1.92630 -0.00000 -0.00000 -0.00000 -0.00001 1.92630 A27 1.94704 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92821 0.00000 0.00000 0.00002 0.00002 1.92823 A29 1.88423 -0.00000 -0.00001 -0.00001 -0.00001 1.88422 A30 1.91080 -0.00000 -0.00000 -0.00001 -0.00001 1.91078 A31 1.90213 0.00000 0.00001 -0.00000 0.00001 1.90214 A32 1.89022 0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92452 -0.00000 -0.00001 -0.00001 -0.00002 1.92451 A34 1.92608 -0.00000 0.00001 -0.00000 0.00001 1.92609 A35 1.93099 0.00000 0.00001 0.00001 0.00001 1.93100 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 -0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 -0.00000 0.00000 -0.00000 1.98182 A40 2.14308 0.00000 0.00001 0.00001 0.00002 2.14310 A41 2.15799 -0.00000 -0.00001 -0.00001 -0.00002 2.15797 A42 1.92822 -0.00000 0.00001 -0.00001 -0.00000 1.92822 A43 2.10578 -0.00000 -0.00001 -0.00001 -0.00002 2.10576 A44 2.24892 0.00000 0.00001 0.00002 0.00002 2.24894 A45 1.98954 0.00000 -0.00001 0.00001 -0.00000 1.98954 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20491 -0.00000 0.00001 -0.00000 0.00000 2.20491 A48 2.11540 -0.00000 -0.00000 0.00000 -0.00000 2.11540 A49 2.09347 0.00000 0.00001 0.00000 0.00001 2.09348 A50 2.07431 0.00000 -0.00001 -0.00000 -0.00001 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00001 2.10894 A52 2.09855 0.00000 0.00001 0.00000 0.00001 2.09856 A53 2.07555 -0.00000 -0.00001 -0.00000 -0.00001 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 0.00000 2.09054 A55 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09416 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A58 2.09580 0.00000 0.00000 0.00000 0.00001 2.09581 A59 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00001 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08284 0.00000 0.00001 0.00000 0.00001 2.08285 A65 2.09142 -0.00000 -0.00001 -0.00000 -0.00001 2.09140 A66 2.09986 -0.00000 -0.00000 -0.00000 -0.00001 2.09986 A67 2.14148 0.00000 0.00000 0.00001 0.00001 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 -0.00000 0.00000 0.00000 2.09508 A70 2.08667 -0.00000 -0.00001 -0.00001 -0.00001 2.08665 A71 2.10144 0.00000 0.00001 0.00000 0.00001 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13696 -0.00000 -0.00000 -0.00000 -0.00001 2.13696 A75 2.06214 0.00000 0.00000 0.00000 0.00001 2.06214 A76 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 -0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 -0.00000 -0.00000 -0.00000 2.08264 A79 2.11935 -0.00000 -0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 -0.00000 0.00000 0.00000 2.08326 A82 2.05213 -0.00000 0.00000 -0.00001 -0.00000 2.05213 A83 2.14780 0.00000 -0.00000 0.00000 0.00000 2.14780 A84 3.14114 0.00000 0.00001 0.00000 0.00001 3.14115 A85 3.14229 0.00000 -0.00002 0.00002 0.00001 3.14230 D1 0.00090 -0.00000 -0.00001 0.00001 -0.00000 0.00090 D2 3.11685 -0.00000 -0.00003 0.00001 -0.00001 3.11684 D3 0.00672 0.00000 0.00000 -0.00001 -0.00001 0.00671 D4 -3.11202 -0.00000 -0.00000 -0.00001 -0.00002 -3.11204 D5 1.27392 0.00000 -0.00005 0.00004 -0.00001 1.27391 D6 -0.82972 -0.00000 -0.00005 0.00004 -0.00001 -0.82973 D7 -2.92850 0.00000 -0.00005 0.00004 -0.00001 -2.92851 D8 0.00172 0.00000 -0.00005 0.00013 0.00009 0.00181 D9 3.11546 0.00000 -0.00004 0.00012 0.00008 3.11555 D10 -0.00266 -0.00000 0.00003 -0.00011 -0.00008 -0.00274 D11 -3.13335 -0.00000 0.00001 -0.00006 -0.00005 -3.13339 D12 -3.11334 -0.00000 0.00002 -0.00010 -0.00008 -3.11342 D13 0.03916 -0.00000 -0.00000 -0.00005 -0.00005 0.03911 D14 -1.56070 0.00000 -0.00008 0.00000 -0.00008 -1.56078 D15 2.57620 -0.00000 -0.00010 -0.00001 -0.00011 2.57610 D16 0.53731 -0.00000 -0.00010 -0.00001 -0.00011 0.53720 D17 1.54694 0.00000 -0.00007 -0.00001 -0.00008 1.54685 D18 -0.59934 -0.00000 -0.00009 -0.00002 -0.00011 -0.59945 D19 -2.63824 -0.00000 -0.00009 -0.00002 -0.00011 -2.63835 D20 -0.00029 -0.00000 0.00005 -0.00011 -0.00006 -0.00036 D21 3.13368 -0.00000 0.00001 -0.00004 -0.00002 3.13366 D22 -0.00123 0.00000 -0.00003 0.00005 0.00002 -0.00121 D23 -3.13506 -0.00000 0.00001 -0.00003 -0.00002 -3.13508 D24 0.00228 0.00000 -0.00000 0.00004 0.00004 0.00232 D25 3.13248 -0.00000 0.00002 -0.00002 0.00000 3.13248 D26 -0.00831 0.00000 0.00001 -0.00000 0.00001 -0.00830 D27 -3.12402 0.00000 0.00003 -0.00001 0.00002 -3.12400 D28 0.01382 0.00000 -0.00001 -0.00001 -0.00002 0.01380 D29 3.14129 -0.00000 0.00001 -0.00000 0.00001 3.14129 D30 0.92361 -0.00000 -0.00013 0.00004 -0.00009 0.92352 D31 3.03869 0.00000 -0.00012 0.00004 -0.00008 3.03861 D32 -1.13043 -0.00000 -0.00013 0.00004 -0.00009 -1.13052 D33 3.05288 0.00000 -0.00010 0.00005 -0.00005 3.05282 D34 -1.11523 0.00000 -0.00009 0.00004 -0.00004 -1.11527 D35 0.99883 0.00000 -0.00010 0.00005 -0.00005 0.99878 D36 -1.14327 -0.00000 -0.00011 0.00004 -0.00007 -1.14333 D37 0.97182 0.00000 -0.00010 0.00004 -0.00006 0.97176 D38 3.08588 -0.00000 -0.00011 0.00004 -0.00007 3.08581 D39 -1.05581 0.00000 -0.00002 -0.00000 -0.00002 -1.05583 D40 1.07394 -0.00000 -0.00002 -0.00000 -0.00002 1.07392 D41 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D42 3.11719 0.00000 -0.00002 0.00000 -0.00002 3.11717 D43 -1.03625 -0.00000 -0.00002 0.00000 -0.00002 -1.03626 D44 1.02771 0.00000 -0.00002 0.00001 -0.00002 1.02770 D45 1.00992 -0.00000 -0.00001 -0.00000 -0.00001 1.00991 D46 3.13967 -0.00000 -0.00001 -0.00000 -0.00001 3.13966 D47 -1.07955 -0.00000 -0.00002 0.00000 -0.00001 -1.07957 D48 -0.01200 0.00000 -0.00002 0.00001 -0.00001 -0.01201 D49 -3.13988 0.00000 -0.00001 -0.00001 -0.00001 -3.13989 D50 2.07044 -0.00000 -0.00002 0.00001 -0.00002 2.07043 D51 -1.05743 -0.00000 -0.00002 -0.00001 -0.00003 -1.05745 D52 -2.11047 -0.00000 -0.00003 0.00001 -0.00002 -2.11049 D53 1.04484 -0.00000 -0.00002 -0.00001 -0.00003 1.04482 D54 1.00755 0.00000 -0.00004 0.00000 -0.00004 1.00751 D55 3.10270 0.00000 -0.00004 -0.00001 -0.00004 3.10266 D56 -1.09008 0.00000 -0.00003 0.00000 -0.00003 -1.09011 D57 -1.13221 -0.00000 -0.00004 -0.00001 -0.00005 -1.13226 D58 0.96294 -0.00000 -0.00004 -0.00002 -0.00006 0.96288 D59 3.05334 -0.00000 -0.00003 -0.00001 -0.00004 3.05330 D60 3.08642 0.00000 -0.00004 -0.00001 -0.00005 3.08637 D61 -1.10161 -0.00000 -0.00004 -0.00001 -0.00006 -1.10167 D62 0.98879 0.00000 -0.00003 -0.00001 -0.00004 0.98875 D63 2.36213 0.00000 0.00009 -0.00003 0.00006 2.36218 D64 -0.80770 0.00000 0.00007 -0.00003 0.00004 -0.80766 D65 -1.77012 0.00000 0.00009 -0.00003 0.00006 -1.77006 D66 1.34324 0.00000 0.00007 -0.00002 0.00005 1.34329 D67 0.30183 -0.00000 0.00010 -0.00003 0.00006 0.30189 D68 -2.86800 -0.00000 0.00008 -0.00003 0.00005 -2.86795 D69 -0.01287 -0.00000 0.00000 0.00001 0.00002 -0.01285 D70 -3.13923 -0.00000 -0.00002 0.00001 -0.00001 -3.13924 D71 3.10349 0.00000 0.00001 0.00002 0.00003 3.10351 D72 -0.02287 0.00000 -0.00001 0.00001 -0.00000 -0.02287 D73 2.86883 0.00000 0.00016 0.00011 0.00027 2.86910 D74 -0.27409 0.00000 0.00016 0.00011 0.00027 -0.27382 D75 -0.28878 0.00000 0.00018 0.00012 0.00030 -0.28849 D76 2.85148 0.00000 0.00019 0.00011 0.00030 2.85178 D77 3.12997 -0.00000 0.00001 -0.00000 0.00001 3.12999 D78 -0.03051 0.00000 0.00002 0.00000 0.00002 -0.03049 D79 -0.01031 -0.00000 0.00001 0.00000 0.00001 -0.01029 D80 3.11240 0.00000 0.00002 0.00001 0.00002 3.11242 D81 -3.13312 0.00000 -0.00001 0.00000 -0.00001 -3.13313 D82 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D83 0.00718 0.00000 -0.00001 -0.00000 -0.00001 0.00717 D84 3.14032 -0.00000 -0.00002 -0.00000 -0.00002 3.14030 D85 0.00632 0.00000 -0.00000 -0.00000 -0.00001 0.00631 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11663 -0.00000 -0.00001 -0.00001 -0.00002 -3.11664 D88 0.01549 -0.00000 -0.00000 -0.00000 -0.00001 0.01548 D89 3.13909 0.00000 -0.00000 0.00001 0.00000 3.13909 D90 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00090 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00694 D92 -3.13124 -0.00000 -0.00001 -0.00000 -0.00001 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 -0.00012 -0.00000 0.00000 -0.00000 0.00000 -0.00012 D98 -3.13322 0.00000 0.00001 0.00000 0.00001 -3.13321 D99 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00475 0.00000 0.00001 0.00000 0.00001 0.00476 D101 -3.12849 -0.00000 0.00001 -0.00000 0.00000 -3.12849 D102 0.01292 -0.00000 0.00000 -0.00001 -0.00001 0.01291 D103 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D104 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D105 -0.01054 0.00000 -0.00001 0.00002 0.00000 -0.01054 D106 3.12884 -0.00000 -0.00001 -0.00000 -0.00001 3.12883 D107 -3.13885 -0.00000 -0.00001 0.00000 -0.00001 -3.13885 D108 0.00054 -0.00000 -0.00000 -0.00002 -0.00002 0.00052 D109 3.14099 -0.00000 0.00000 -0.00001 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00042 0.00000 0.00001 0.00000 0.00001 -0.00041 D112 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D113 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D114 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D115 0.00060 -0.00000 0.00000 -0.00001 -0.00001 0.00059 D116 -3.14119 -0.00000 -0.00000 -0.00001 -0.00001 -3.14120 D117 0.00008 0.00000 -0.00000 0.00001 0.00000 0.00009 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00001 -0.00001 -0.00000 3.13876 D122 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00001 -0.00000 -0.00352 D124 3.14024 0.00000 -0.00000 0.00001 0.00001 3.14025 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001238 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-2.121728D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965265 7.978058 6.696987 2 9 0 -1.998421 10.815022 2.790369 3 9 0 2.386557 9.352811 -0.045679 4 8 0 1.084066 8.429437 4.475411 5 7 0 1.111896 11.210970 5.092866 6 7 0 2.119657 10.938120 5.949391 7 7 0 2.690834 12.639273 4.570982 8 7 0 -0.488486 7.380324 6.491825 9 7 0 3.765360 4.202167 11.975046 10 6 0 3.039235 11.819400 5.596209 11 6 0 1.470229 12.222726 4.280720 12 6 0 -0.110310 10.438690 5.112243 13 6 0 -0.053807 9.196333 4.180100 14 6 0 -1.351992 8.342795 4.377973 15 6 0 -1.367168 7.117283 3.454720 16 6 0 -1.474157 7.894539 5.808717 17 6 0 -2.183421 7.277658 8.053043 18 6 0 -0.863510 7.031202 7.771705 19 6 0 2.981088 4.684384 11.264272 20 6 0 0.124246 6.435544 8.682191 21 6 0 -0.110062 6.365558 10.063836 22 6 0 0.820377 5.790095 10.913489 23 6 0 2.016681 5.276304 10.391302 24 6 0 2.266355 5.347948 9.013782 25 6 0 1.326196 5.922802 8.172817 26 6 0 0.068938 9.647071 2.728417 27 6 0 1.185569 9.288460 1.971344 28 6 0 1.298765 9.714458 0.656584 29 6 0 0.333118 10.497311 0.042761 30 6 0 -0.785513 10.862310 0.785328 31 6 0 -0.896489 10.436331 2.099194 32 1 0 3.993558 11.875525 6.102753 33 1 0 0.819278 12.621159 3.515074 34 1 0 0.904818 7.986661 5.328332 35 1 0 -2.211312 8.976491 4.142125 36 1 0 -2.733612 7.069764 8.959526 37 1 0 -1.020115 6.779602 10.485402 38 1 0 0.631401 5.743342 11.980532 39 1 0 3.191611 4.950950 8.610005 40 1 0 1.514922 5.971663 7.106297 41 1 0 1.959743 8.677252 2.417915 42 1 0 0.455455 10.811453 -0.987655 43 1 0 -1.573378 11.472764 0.357973 44 1 0 -0.940672 11.088919 4.832302 45 1 0 -0.255146 10.114609 6.144217 46 1 0 -0.485872 6.497255 3.634363 47 1 0 -2.261128 6.515247 3.636616 48 1 0 -1.369474 7.424973 2.406231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923903 0.000000 3 F 8.717539 5.423031 0.000000 4 O 4.640713 4.246423 4.794722 0.000000 5 N 5.445013 3.890032 5.610897 2.849377 0.000000 6 N 5.931045 5.191641 6.206876 3.088455 1.350430 7 N 7.631401 5.337377 5.675119 4.507056 2.192136 8 N 2.556132 5.270468 7.409152 2.763961 4.380885 9 N 9.349683 12.700761 13.150212 9.016855 10.174900 10 C 7.212603 5.853162 6.192007 4.070715 2.082829 11 C 6.597663 4.029183 5.271983 3.817861 1.345969 12 C 4.088630 3.016238 5.832464 2.422640 1.445884 13 C 4.036769 2.886699 4.882322 1.403600 2.500154 14 C 2.848422 3.008366 5.879250 2.439545 3.848148 15 C 3.715797 3.809608 5.598288 2.961775 5.058415 16 C 1.737643 4.232553 7.162794 2.933995 4.266009 17 C 1.714855 6.343730 9.527867 4.980212 5.923910 18 C 2.543409 6.357596 8.778627 4.075987 5.343114 19 C 8.189474 11.583923 12.250007 7.982026 9.174772 20 C 3.983147 7.641931 9.476508 4.753300 6.055030 21 C 4.699788 8.733096 10.833240 6.075857 7.048528 22 C 6.074303 9.958946 11.629670 6.963082 7.959304 23 C 6.765148 10.226076 11.210946 6.768293 8.007017 24 C 6.297211 9.317086 9.905918 5.611613 7.147124 25 C 4.981845 7.997352 8.968445 4.473551 6.123458 26 C 5.267024 2.375273 3.626783 2.359047 3.020623 27 C 6.424817 3.624774 2.348382 2.649259 3.666793 28 C 7.594965 4.078690 1.344341 4.034949 4.685624 29 C 7.842492 3.617507 2.352513 4.948576 5.159396 30 C 6.929498 2.343836 3.609874 4.799053 4.719810 31 C 5.609157 1.354763 4.068524 3.687361 3.687242 32 H 7.998036 6.928231 6.837380 4.794675 3.124977 33 H 6.782752 3.424436 5.081086 4.308467 2.136279 34 H 4.104976 4.782226 5.739504 0.977576 3.239521 35 H 2.844756 2.291891 6.230547 3.357061 4.115886 36 H 2.449030 7.254376 10.607646 6.044060 6.847524 37 H 4.424024 8.743869 11.363560 6.577958 7.298078 38 H 6.770953 10.821137 12.678272 7.984162 8.807143 39 H 7.122510 9.756636 9.743991 5.799697 7.475516 40 H 4.925975 7.377597 7.958810 3.625996 5.627314 41 H 6.561633 4.513961 2.589951 2.249780 3.780732 42 H 8.875989 4.504995 2.596943 5.992849 6.128888 43 H 7.371120 2.555354 4.509791 5.768634 5.449628 44 H 4.153731 2.315890 6.154610 3.361514 2.072638 45 H 3.495018 3.844201 6.773016 2.723638 2.043563 46 H 4.209494 4.652230 5.472454 2.627812 5.186444 47 H 3.464318 4.390127 6.573586 3.944366 5.962195 48 H 4.611186 3.469231 4.882232 3.363081 5.263932 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444610 6.438499 0.000000 9 N 9.186399 11.276504 7.632929 0.000000 10 C 1.321748 1.358185 5.740413 9.961880 0.000000 11 C 2.203731 1.321984 5.672248 11.348993 2.086855 12 C 2.433721 3.603046 3.376368 10.050527 3.472782 13 C 3.299721 4.420371 2.971684 10.014436 4.295667 14 C 4.610576 5.902663 2.477976 10.052244 5.731820 15 C 5.742833 6.943040 3.172583 10.365168 6.790602 16 C 4.711547 6.433634 1.304837 8.894367 5.985015 17 C 6.028334 8.039281 2.306674 7.760718 7.344358 18 C 5.242530 7.370784 1.378631 6.862795 6.549126 19 C 8.252226 10.400223 6.487086 1.163106 9.112561 20 C 5.632322 7.872462 2.462875 5.393383 6.856117 21 C 6.542830 8.796361 3.732589 4.832379 7.721539 22 C 7.268601 9.520360 4.877814 3.510177 8.339623 23 C 7.197037 9.409779 5.090058 2.592276 8.176225 24 C 6.376680 8.548806 4.252055 3.511256 7.359134 25 C 5.543160 7.742509 2.871093 4.833948 6.659075 26 C 4.030748 4.384366 4.428555 11.349479 4.665395 27 C 4.406671 4.500210 5.184418 11.515196 4.793890 28 C 5.494089 5.080838 6.533948 12.828757 5.644459 29 C 6.186623 5.536390 7.209789 13.920795 6.317577 30 C 5.925648 5.438176 6.691529 13.794120 6.220072 31 C 4.916599 4.881760 5.366643 12.574979 5.443521 32 H 2.100894 2.150982 6.359790 9.665212 1.081882 33 H 3.232569 2.148952 6.167467 12.293492 3.146768 34 H 3.251563 5.040857 1.913807 8.166021 4.395155 35 H 5.086402 6.134406 3.322193 10.948490 6.145302 36 H 6.897776 8.927675 3.350610 7.717066 8.197360 37 H 6.908462 9.115222 4.073347 5.635866 8.110617 38 H 8.097857 10.329403 5.836074 3.492413 9.136505 39 H 6.638838 8.699127 4.892000 3.494763 7.502119 40 H 5.135156 7.229634 2.524985 5.648036 6.228958 41 H 4.196239 4.568129 4.926722 10.706324 4.597820 42 H 7.134999 6.263888 8.282891 14.922123 7.144169 43 H 6.722224 6.106856 7.453133 14.707824 6.988238 44 H 3.261325 3.957237 4.088051 10.981479 4.117866 45 H 2.521074 4.186621 2.766152 9.226051 3.749610 46 H 5.645301 6.978045 2.990804 9.638849 6.678357 47 H 6.640935 7.930868 3.470279 10.545062 7.750348 48 H 6.088531 6.954220 4.179738 11.327631 6.994545 11 12 13 14 15 11 C 0.000000 12 C 2.524345 0.000000 13 C 3.389965 1.554199 0.000000 14 C 4.798776 2.544347 1.566194 0.000000 15 C 5.899038 3.919033 2.563892 1.534440 0.000000 16 C 5.453200 2.969488 2.522787 1.504289 2.481306 17 C 7.213409 4.789386 4.818325 3.915601 4.672961 18 C 6.677217 4.387599 4.271187 3.671009 4.347119 19 C 10.386495 8.973083 8.930496 8.920800 9.263662 20 C 7.394327 5.368865 5.284173 4.933880 5.478644 21 C 8.381418 6.411605 6.529533 6.146617 6.769478 22 C 9.262541 7.492000 7.596393 7.344960 7.885431 23 C 9.267718 7.683930 7.631028 7.543968 7.934470 24 C 8.384406 6.840043 6.599826 6.599415 6.872861 25 C 7.406632 5.641268 5.344362 5.237356 5.562502 26 C 3.317719 2.518217 1.524996 2.537954 2.998290 27 C 3.744885 3.587141 2.534392 3.622894 3.664816 28 C 4.410802 4.728943 3.809602 4.770399 4.656402 29 C 4.714910 5.089176 4.354288 5.125973 5.094803 30 C 4.376856 4.399721 3.851668 4.424472 4.635645 31 C 3.681252 3.113929 2.564737 3.127812 3.615947 32 H 3.131699 4.459522 5.220712 6.635507 7.641357 33 H 1.081065 2.859765 3.596383 4.874773 5.922571 34 H 4.400162 2.662635 1.923722 2.474511 3.070531 35 H 4.910295 2.737401 2.169008 1.093446 2.154474 36 H 8.131207 5.747431 5.877633 4.951779 5.672065 37 H 8.621339 6.564108 6.821377 6.313035 7.047338 38 H 10.098175 8.352833 8.558002 8.275863 8.864055 39 H 8.636237 7.297418 6.941187 7.075241 7.214737 40 H 6.860150 5.154799 4.628395 4.613590 4.790919 41 H 4.034855 3.827164 2.725642 3.862807 3.817958 42 H 5.547723 6.137410 5.438166 6.176658 6.058345 43 H 5.021347 5.080646 4.701051 5.099619 5.348137 44 H 2.720699 1.091177 2.189470 2.813680 4.225343 45 H 3.300559 1.091318 2.177504 2.731669 4.177793 46 H 6.084827 4.226120 2.787388 2.170055 1.092424 47 H 6.849322 4.711359 3.515091 2.171652 1.093022 48 H 5.881841 4.241519 2.831131 2.174964 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229700 1.371880 0.000000 19 C 7.740631 6.611294 5.699694 0.000000 20 C 3.597278 2.535805 1.469508 4.230278 0.000000 21 C 4.722772 3.028866 2.502924 3.717876 1.403119 22 C 5.979320 4.406563 3.774471 2.452410 2.424850 23 C 6.327811 5.207084 4.270533 1.429170 2.801109 24 C 5.545177 4.944421 3.764592 2.452726 2.425170 25 C 4.161573 3.763959 2.486816 3.718796 1.402516 26 C 3.865328 6.248110 5.757342 10.294158 6.764938 27 C 4.872637 7.237436 6.552719 10.525203 7.368921 28 C 6.127452 8.530605 7.905709 11.859801 8.748779 29 C 6.579279 8.992427 8.554671 12.912171 9.548891 30 C 5.875060 8.223354 7.968245 12.734297 9.098591 31 C 4.533759 6.861613 6.616145 11.494310 7.770717 32 H 6.769832 7.943493 7.060027 8.909483 7.156708 33 H 5.732502 7.626426 7.224840 11.301145 8.089746 34 H 2.428740 4.178989 3.163852 7.102909 3.776721 35 H 2.119327 4.264047 4.332963 9.803477 5.702932 36 H 3.492002 1.080575 2.215781 6.607547 2.940493 37 H 4.829143 2.741844 2.729832 4.583253 2.163218 38 H 6.866755 5.069765 4.648394 2.674967 3.408138 39 H 6.187190 5.883429 4.634027 2.675913 3.408513 40 H 3.783617 4.034810 2.687440 4.592982 2.152350 41 H 4.888951 7.132975 6.272424 9.759311 6.901844 42 H 7.643459 10.059105 9.631010 13.929447 10.619049 43 H 6.521054 8.785509 8.671494 13.629842 9.876644 44 H 3.382611 5.142306 5.011099 9.887796 6.132666 45 H 2.554851 3.925577 3.539241 8.134834 4.485618 46 H 2.767115 4.797441 4.188713 8.574487 5.084941 47 H 2.690687 4.482426 4.395283 9.434724 5.581594 48 H 3.436330 5.707075 5.403644 10.242222 6.526702 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.411793 1.402784 0.000000 24 C 2.790252 2.428010 1.401796 0.000000 25 C 2.415539 2.790116 2.411723 1.386210 0.000000 26 C 8.037956 9.079445 9.034219 7.925712 6.715085 27 C 8.701175 9.609052 9.363965 8.141969 7.057315 28 C 10.084459 10.992432 10.722749 9.478681 8.418501 29 C 10.848490 11.856139 11.712626 10.522954 9.381372 30 C 10.332847 11.440537 11.459952 10.364822 9.134169 31 C 8.979153 10.110734 10.191737 9.149140 7.886772 32 H 7.930297 8.381212 8.114766 7.352999 6.843603 33 H 9.103983 10.069756 10.132285 9.231979 8.174321 34 H 5.107148 6.002167 5.849440 4.732772 3.539515 35 H 6.804328 8.074381 8.403542 7.546447 6.171341 36 H 2.932306 4.252806 5.275581 5.288408 4.291441 37 H 1.085056 2.133025 3.389822 3.875073 3.404018 38 H 2.147241 1.084656 2.159345 3.410427 3.874744 39 H 3.875022 3.410712 2.158550 1.084778 2.148349 40 H 3.397465 3.874284 3.395077 2.142935 1.084191 41 H 8.251553 9.044810 8.668598 7.394845 6.411495 42 H 11.925655 12.922246 12.749744 11.539410 10.419757 43 H 11.064747 12.224635 12.326895 11.277408 10.014059 44 H 7.097112 8.255887 8.569418 7.792852 6.556409 45 H 5.425850 6.527184 6.827015 6.108473 4.918040 46 H 6.441794 7.429135 7.308196 6.150920 4.920483 47 H 6.779282 7.935641 8.090761 7.125630 5.813519 48 H 7.832458 8.935419 8.935558 7.822596 6.540387 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410292 1.386680 0.000000 29 C 2.829390 2.430520 1.386403 0.000000 30 C 2.445912 2.787257 2.382930 1.391390 0.000000 31 C 1.396747 2.380949 2.724218 2.396782 1.385646 32 H 5.635140 5.625500 6.449254 7.212614 7.220882 33 H 3.166550 3.691091 4.104849 4.099273 3.622211 34 H 3.196125 3.611491 4.996569 5.879410 5.636085 35 H 2.765463 4.043317 5.001423 5.058834 4.105764 36 H 7.302295 8.313680 9.601735 10.033026 9.219328 37 H 8.341417 9.145961 10.516475 11.166976 10.526869 38 H 10.057688 10.632911 12.018607 12.852998 12.391290 39 H 8.148480 8.179854 9.462070 10.598621 10.582403 40 H 5.896213 6.121875 7.460162 8.471817 8.316554 41 H 2.147581 1.082750 2.148249 3.405860 3.869916 42 H 3.913358 3.407088 2.148975 1.084163 2.164730 43 H 3.413116 3.871167 3.380830 2.164623 1.084443 44 H 2.743095 3.993449 4.933644 4.991217 4.056282 45 H 3.462847 4.491219 5.717418 6.141683 5.436730 46 H 3.324138 3.653788 4.733126 5.437903 5.221158 47 H 4.007787 4.726898 5.638118 5.958417 5.404095 48 H 2.666561 3.192170 3.927149 4.233682 3.844947 31 32 33 34 35 31 C 0.000000 32 H 6.481692 0.000000 33 H 3.118020 4.162705 0.000000 34 H 4.435417 5.026262 4.977328 0.000000 35 H 2.834336 7.123824 4.781346 3.478090 0.000000 36 H 7.859578 8.747074 8.548864 5.221536 5.207280 37 H 9.149614 8.385283 9.278612 5.635400 6.817803 38 H 11.045336 9.135428 10.908879 7.025596 8.942868 39 H 9.444185 7.408048 9.508859 5.021389 8.084461 40 H 7.128762 6.481228 7.589242 2.755649 5.630286 41 H 3.369571 5.286151 4.249568 3.171799 4.523289 42 H 3.390738 7.995268 4.866413 6.933474 6.065754 43 H 2.136403 8.009712 4.124427 6.557349 4.578006 44 H 2.810286 5.155524 2.679603 3.643609 2.559927 45 H 4.108167 4.599351 3.788083 2.557215 3.021634 46 H 4.247549 7.421862 6.262575 2.649883 3.062936 47 H 4.427280 8.598577 6.840018 3.879456 2.513114 48 H 3.063701 7.888840 5.746348 3.745206 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.312696 0.000000 38 H 4.712662 2.456981 0.000000 39 H 6.302365 4.959811 4.306160 0.000000 40 H 4.763437 4.300876 4.958922 2.472707 0.000000 41 H 8.210010 8.807098 10.090389 7.331084 5.431297 42 H 11.095801 12.250068 13.924459 11.573553 9.489894 43 H 9.732382 11.175718 13.144245 11.547086 9.237942 44 H 6.033425 7.108732 9.063321 8.307916 6.114516 45 H 4.831133 5.527508 7.345510 6.680092 4.606815 46 H 5.808397 6.877636 8.454302 6.377457 4.041504 47 H 5.372533 6.965334 8.864733 7.544136 5.156814 48 H 6.703188 8.112433 9.924647 8.087713 5.702847 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953907 2.522738 0.000000 44 H 4.478595 5.991499 4.535116 0.000000 45 H 4.566952 7.200982 6.087933 1.772102 0.000000 46 H 3.494733 6.392296 6.055830 4.767104 4.408838 47 H 4.896452 6.871760 5.983266 4.908335 4.823633 48 H 3.556968 5.130017 4.541095 4.415223 4.737975 46 47 48 46 H 0.000000 47 H 1.775349 0.000000 48 H 1.774745 1.771016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295127 0.0722160 0.0655336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2232491656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000189 -0.000047 0.000075 Rot= 1.000000 0.000002 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3620 3369. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 6 cycles NFock= 6 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 0.000001272 0.000001725 -0.000001276 2 9 -0.000000518 0.000001511 0.000001356 3 9 -0.000001248 0.000000761 0.000001162 4 8 -0.000003477 -0.000000286 0.000005728 5 7 0.000007167 -0.000006387 -0.000003790 6 7 -0.000005518 0.000003167 0.000004773 7 7 0.000000770 -0.000002015 -0.000001068 8 7 0.000002540 -0.000002242 0.000002432 9 7 0.000000535 -0.000002763 0.000000254 10 6 0.000001208 -0.000001509 -0.000002503 11 6 -0.000001269 0.000007134 0.000003588 12 6 -0.000000749 0.000002492 0.000001906 13 6 -0.000000278 -0.000005715 0.000000937 14 6 0.000001357 0.000004715 0.000000324 15 6 -0.000000451 0.000000084 -0.000001038 16 6 -0.000002685 -0.000000651 -0.000000363 17 6 0.000000030 -0.000003132 0.000002930 18 6 -0.000000394 0.000003263 -0.000004753 19 6 -0.000002099 0.000000103 -0.000002762 20 6 -0.000000550 -0.000000727 -0.000000032 21 6 0.000000420 -0.000001211 0.000001818 22 6 -0.000002445 -0.000000275 0.000000235 23 6 0.000001422 -0.000002107 -0.000001426 24 6 0.000000580 -0.000001569 -0.000000062 25 6 -0.000000557 -0.000000715 -0.000001031 26 6 -0.000000370 0.000001446 -0.000000120 27 6 -0.000001161 0.000000903 0.000000465 28 6 0.000002788 -0.000000091 -0.000001964 29 6 -0.000001175 0.000001184 0.000001232 30 6 -0.000000085 0.000001270 0.000000114 31 6 0.000002785 -0.000000913 0.000000668 32 1 0.000000488 -0.000001378 0.000000486 33 1 0.000000911 -0.000000299 0.000000683 34 1 0.000001179 0.000002478 -0.000007309 35 1 0.000000062 -0.000000124 0.000000024 36 1 -0.000000730 0.000000424 -0.000000345 37 1 0.000000007 -0.000000625 -0.000000460 38 1 -0.000000232 -0.000001127 -0.000000607 39 1 -0.000000582 -0.000000994 -0.000001133 40 1 -0.000000365 -0.000000241 -0.000000535 41 1 0.000000166 0.000000064 -0.000000179 42 1 0.000000125 0.000001235 0.000000130 43 1 0.000000449 0.000001208 0.000000704 44 1 0.000001146 0.000000484 0.000001210 45 1 0.000000632 -0.000000624 -0.000000308 46 1 -0.000000450 0.000000118 -0.000000126 47 1 -0.000000313 0.000001210 0.000000147 48 1 -0.000000340 0.000000741 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007309 RMS 0.000002065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007662 RMS 0.000000926 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.92D-09 DEPred=-2.12D-09 R= 9.06D-01 Trust test= 9.06D-01 RLast= 7.27D-04 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00228 0.00312 0.00380 0.00711 Eigenvalues --- 0.00904 0.00959 0.01313 0.01474 0.01623 Eigenvalues --- 0.01793 0.01880 0.02044 0.02066 0.02082 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02180 Eigenvalues --- 0.02188 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02279 0.02432 Eigenvalues --- 0.02449 0.02482 0.03102 0.04374 0.04563 Eigenvalues --- 0.04749 0.04849 0.05161 0.05464 0.05560 Eigenvalues --- 0.05604 0.05922 0.05960 0.06566 0.06997 Eigenvalues --- 0.07320 0.08450 0.08518 0.09640 0.12664 Eigenvalues --- 0.14997 0.15567 0.15727 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16032 0.16050 0.16179 0.16837 0.18471 Eigenvalues --- 0.19018 0.19618 0.20596 0.22017 0.22205 Eigenvalues --- 0.22821 0.22953 0.23057 0.23456 0.23813 Eigenvalues --- 0.24022 0.24582 0.24833 0.24977 0.25022 Eigenvalues --- 0.25053 0.25170 0.25723 0.25793 0.26907 Eigenvalues --- 0.27381 0.27934 0.29222 0.29444 0.30705 Eigenvalues --- 0.31161 0.33276 0.34161 0.34460 0.34535 Eigenvalues --- 0.34576 0.34672 0.34708 0.34804 0.35328 Eigenvalues --- 0.35415 0.35449 0.35479 0.35488 0.35494 Eigenvalues --- 0.35668 0.35853 0.35951 0.36115 0.36384 Eigenvalues --- 0.39631 0.39926 0.41025 0.41662 0.42329 Eigenvalues --- 0.42914 0.43574 0.45372 0.45958 0.46582 Eigenvalues --- 0.46659 0.46781 0.46901 0.47538 0.47701 Eigenvalues --- 0.47873 0.48036 0.49656 0.51254 0.52143 Eigenvalues --- 0.52949 0.54029 0.55142 0.56799 0.59253 Eigenvalues --- 0.63231 0.66988 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.18974489D-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=F Rises=F RFO-DIIS coefs: 1.30805 -0.30805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010146 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 3.28367 -0.00000 -0.00001 -0.00000 -0.00001 3.28366 R2 3.24061 0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.56013 0.00000 0.00000 0.00000 0.00000 2.56013 R4 2.54044 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R5 2.65242 -0.00000 -0.00000 -0.00000 -0.00001 2.65241 R6 1.84735 -0.00001 -0.00000 -0.00001 -0.00001 1.84734 R7 2.55194 -0.00000 -0.00000 -0.00000 -0.00001 2.55194 R8 2.54351 0.00000 0.00000 0.00000 0.00001 2.54352 R9 2.73232 -0.00000 -0.00000 -0.00000 -0.00000 2.73232 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49818 R13 2.46578 0.00000 0.00000 0.00000 0.00001 2.46579 R14 2.60523 -0.00000 -0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R18 2.93701 0.00000 0.00000 0.00000 0.00001 2.93702 R19 2.06203 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R21 2.95968 -0.00000 -0.00000 -0.00001 -0.00001 2.95967 R22 2.88183 -0.00000 0.00001 -0.00000 0.00001 2.88183 R23 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 -0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 -0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 -0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00001 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R39 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R42 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63793 0.00000 -0.00000 0.00000 -0.00000 2.63793 R44 2.63947 -0.00000 0.00000 -0.00000 -0.00000 2.63947 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R48 2.62935 -0.00000 0.00000 -0.00000 0.00000 2.62935 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 -0.00000 0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85708 0.00000 -0.00000 0.00001 0.00000 1.85709 A3 1.91337 0.00000 -0.00000 0.00001 0.00000 1.91337 A4 2.11109 -0.00000 0.00000 -0.00000 -0.00000 2.11109 A5 2.25832 0.00000 0.00000 0.00000 0.00000 2.25832 A6 1.78748 -0.00000 0.00000 -0.00001 -0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96095 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 -0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 -0.00000 -0.00000 -0.00001 2.12137 A11 2.15123 0.00000 0.00000 -0.00000 0.00000 2.15123 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 -0.00000 0.00000 0.00000 2.20848 A15 1.96946 -0.00000 -0.00000 0.00000 -0.00000 1.96946 A16 1.89815 -0.00000 0.00001 -0.00001 0.00000 1.89815 A17 1.85821 0.00000 -0.00000 0.00000 0.00000 1.85821 A18 1.92851 0.00000 0.00000 0.00000 0.00001 1.92851 A19 1.91197 -0.00000 -0.00001 -0.00000 -0.00001 1.91196 A20 1.89501 0.00000 -0.00000 0.00000 -0.00000 1.89501 A21 1.91775 0.00000 -0.00000 0.00000 -0.00000 1.91775 A22 1.92582 0.00000 0.00000 0.00000 0.00001 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92630 0.00000 -0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92823 0.00000 0.00001 0.00001 0.00001 1.92824 A29 1.88422 -0.00000 -0.00000 -0.00000 -0.00000 1.88421 A30 1.91078 -0.00000 -0.00000 -0.00001 -0.00001 1.91077 A31 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 -0.00001 0.00000 -0.00000 1.92450 A34 1.92609 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A35 1.93100 0.00000 0.00000 0.00000 0.00001 1.93101 A36 1.89634 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-9.492517D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965237 7.978136 6.697032 2 9 0 -1.998399 10.815040 2.790374 3 9 0 2.386530 9.352718 -0.045695 4 8 0 1.084082 8.429466 4.475434 5 7 0 1.111912 11.211024 5.092816 6 7 0 2.119658 10.938259 5.949379 7 7 0 2.690830 12.639314 4.570842 8 7 0 -0.488476 7.380338 6.491855 9 7 0 3.765311 4.202035 11.975034 10 6 0 3.039240 11.819503 5.596115 11 6 0 1.470215 12.222764 4.280633 12 6 0 -0.110283 10.438731 5.112243 13 6 0 -0.053790 9.196354 4.180118 14 6 0 -1.351972 8.342829 4.378007 15 6 0 -1.367162 7.117305 3.454767 16 6 0 -1.474142 7.894576 5.808753 17 6 0 -2.183411 7.277701 8.053080 18 6 0 -0.863505 7.031222 7.771734 19 6 0 2.981054 4.684287 11.264265 20 6 0 0.124240 6.435534 8.682212 21 6 0 -0.110142 6.365377 10.063838 22 6 0 0.820288 5.789887 10.913480 23 6 0 2.016659 5.276237 10.391305 24 6 0 2.266405 5.348049 9.013808 25 6 0 1.326253 5.922929 8.172851 26 6 0 0.068948 9.647066 2.728422 27 6 0 1.185564 9.288424 1.971343 28 6 0 1.298752 9.714393 0.656571 29 6 0 0.333107 10.497249 0.042747 30 6 0 -0.785512 10.862275 0.785319 31 6 0 -0.896478 10.436321 2.099193 32 1 0 3.993565 11.875659 6.102651 33 1 0 0.819260 12.621144 3.514963 34 1 0 0.904829 7.986674 5.328338 35 1 0 -2.211286 8.976529 4.142153 36 1 0 -2.733612 7.069831 8.959563 37 1 0 -1.020251 6.779301 10.485400 38 1 0 0.631252 5.743001 11.980506 39 1 0 3.191712 4.951161 8.610036 40 1 0 1.515040 5.971917 7.106348 41 1 0 1.959735 8.677217 2.417921 42 1 0 0.455437 10.811372 -0.987676 43 1 0 -1.573374 11.472730 0.357961 44 1 0 -0.940662 11.088946 4.832322 45 1 0 -0.255082 10.114660 6.144224 46 1 0 -0.485869 6.497273 3.634418 47 1 0 -2.261124 6.515277 3.636679 48 1 0 -1.369469 7.424977 2.406273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923899 0.000000 3 F 8.717525 5.423032 0.000000 4 O 4.640709 4.246420 4.794723 0.000000 5 N 5.445017 3.889997 5.610904 2.849386 0.000000 6 N 5.931059 5.191617 6.206937 3.088523 1.350427 7 N 7.631406 5.337314 5.675097 4.507057 2.192134 8 N 2.556131 5.270485 7.409150 2.763976 4.380948 9 N 9.349680 12.700794 13.150228 9.016882 10.175037 10 C 7.212618 5.853114 6.192018 4.070740 2.082823 11 C 6.597657 4.029124 5.271992 3.817873 1.345972 12 C 4.088624 3.016234 5.832480 2.422639 1.445882 13 C 4.036761 2.886700 4.882325 1.403596 2.500154 14 C 2.848421 3.008368 5.879236 2.439541 3.848145 15 C 3.715798 3.809610 5.598260 2.961777 5.058414 16 C 1.737638 4.232561 7.162787 2.934000 4.266037 17 C 1.714855 6.343743 9.527865 4.980224 5.923963 18 C 2.543404 6.357611 8.778626 4.076000 5.343184 19 C 8.189471 11.583951 12.250017 7.982049 9.174899 20 C 3.983142 7.641952 9.476512 4.753319 6.055127 21 C 4.699781 8.733173 10.833293 6.075928 7.048742 22 C 6.074295 9.959017 11.629720 6.963146 7.959516 23 C 6.765146 10.226104 11.210954 6.768315 8.007138 24 C 6.297212 9.317064 9.905877 5.611582 7.147133 25 C 4.981847 7.997320 8.968397 4.473508 6.123439 26 C 5.267017 2.375274 3.626783 2.359046 3.020611 27 C 6.424806 3.624774 2.348381 2.649260 3.666798 28 C 7.594956 4.078694 1.344339 4.034951 4.685625 29 C 7.842481 3.617508 2.352513 4.948576 5.159380 30 C 6.929488 2.343836 3.609874 4.799050 4.719785 31 C 5.609150 1.354765 4.068523 3.687358 3.687218 32 H 7.998056 6.928184 6.837394 4.794703 3.124969 33 H 6.782735 3.424360 5.081065 4.308457 2.136283 34 H 4.104973 4.782223 5.739490 0.977570 3.239566 35 H 2.844756 2.291888 6.230529 3.357053 4.115868 36 H 2.449023 7.254380 10.607643 6.044072 6.847574 37 H 4.424015 8.743992 11.363652 6.578067 7.298373 38 H 6.770942 10.821238 12.678351 7.984251 8.807417 39 H 7.122512 9.756578 9.743906 5.799625 7.475446 40 H 4.925986 7.377515 7.958708 3.625876 5.627172 41 H 6.561620 4.513960 2.589953 2.249780 3.780747 42 H 8.875977 4.504995 2.596944 5.992849 6.128871 43 H 7.371112 2.555353 4.509792 5.768631 5.449596 44 H 4.153696 2.315898 6.154652 3.361517 2.072636 45 H 3.495035 3.844216 6.773018 2.723620 2.043562 46 H 4.209492 4.652233 5.472428 2.627816 5.186451 47 H 3.464317 4.390128 6.573556 3.944367 5.962193 48 H 4.611190 3.469239 4.882199 3.363085 5.263926 6 7 8 9 10 6 N 0.000000 7 N 2.262784 0.000000 8 N 4.444710 6.438564 0.000000 9 N 9.186588 11.276712 7.632926 0.000000 10 C 1.321748 1.358184 5.740498 9.962108 0.000000 11 C 2.203734 1.321982 5.672307 11.349157 2.086852 12 C 2.433713 3.603042 3.376408 10.050598 3.472774 13 C 3.299756 4.420359 2.971699 10.014463 4.295671 14 C 4.610605 5.902645 2.477977 10.052243 5.731823 15 C 5.742882 6.943019 3.172567 10.365135 6.790613 16 C 4.711600 6.433658 1.304840 8.894366 5.985055 17 C 6.028402 8.039347 2.306678 7.760717 7.344435 18 C 5.242630 7.370868 1.378630 6.862796 6.549227 19 C 8.252405 10.400413 6.487082 1.163107 9.112772 20 C 5.632459 7.872587 2.462872 5.393385 6.856263 21 C 6.543090 8.796632 3.732606 4.832376 7.721829 22 C 7.268864 9.520642 4.877824 3.510176 8.339927 23 C 7.197209 9.409952 5.090055 2.592275 8.176420 24 C 6.376731 8.548837 4.252036 3.511257 7.359185 25 C 5.543181 7.742504 2.871068 4.833950 6.659090 26 C 4.030775 4.384327 4.428567 11.349506 4.665381 27 C 4.406728 4.500187 5.184422 11.515220 4.793897 28 C 5.494138 5.080803 6.533952 12.828780 5.644456 29 C 6.186643 5.536330 7.209794 13.920819 6.317548 30 C 5.925647 5.438107 6.691537 13.794147 6.220030 31 C 4.916600 4.881702 5.366654 12.575008 5.443486 32 H 2.100891 2.150982 6.359881 9.665479 1.081882 33 H 3.232571 2.148950 6.167504 12.293633 3.146766 34 H 3.251670 5.040899 1.913822 8.166052 4.395224 35 H 5.086406 6.134371 3.322198 10.948494 6.145285 36 H 6.897838 8.927742 3.350617 7.717080 8.197438 37 H 6.908794 9.115584 4.073381 5.635860 8.110993 38 H 8.098182 10.329768 5.836091 3.492411 9.136889 39 H 6.638806 8.699061 4.891971 3.494770 7.502072 40 H 5.135045 7.229484 2.524941 5.648035 6.228824 41 H 4.196318 4.568127 4.926720 10.706343 4.597849 42 H 7.135017 6.263823 8.282895 14.922147 7.144136 43 H 6.722209 6.106777 7.453142 14.707853 6.988184 44 H 3.261300 3.957240 4.088068 10.981533 4.117853 45 H 2.521045 4.186622 2.766196 9.226106 3.749596 46 H 5.645367 6.978035 2.990779 9.638803 6.678381 47 H 6.640978 7.930847 3.470251 10.545007 7.750359 48 H 6.088576 6.954186 4.179728 11.327599 6.994546 11 12 13 14 15 11 C 0.000000 12 C 2.524346 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798762 2.544347 1.566188 0.000000 15 C 5.899023 3.919036 2.563889 1.534442 0.000000 16 C 5.453219 2.969506 2.522792 1.504291 2.481299 17 C 7.213459 4.789415 4.818335 3.915604 4.672951 18 C 6.677286 4.387637 4.271200 3.671008 4.347101 19 C 10.386645 8.973148 8.930519 8.920796 9.263629 20 C 7.394428 5.368916 5.284191 4.933878 5.478619 21 C 8.381645 6.411748 6.529608 6.146636 6.769440 22 C 9.262773 7.492133 7.596459 7.344973 7.885390 23 C 9.267856 7.683992 7.631051 7.543966 7.934440 24 C 8.384424 6.840022 6.599797 6.599395 6.872846 25 C 7.406619 5.641226 5.344320 5.237333 5.562494 26 C 3.317699 2.518225 1.525000 2.537948 2.998280 27 C 3.744889 3.587154 2.534395 3.622882 3.664795 28 C 4.410799 4.728959 3.809608 4.770389 4.656379 29 C 4.714879 5.089185 4.354291 5.125963 5.094784 30 C 4.376808 4.399726 3.851670 4.424465 4.635630 31 C 3.681209 3.113933 2.564740 3.127807 3.615936 32 H 3.131697 4.459512 5.220718 6.635515 7.641376 33 H 1.081064 2.859769 3.596363 4.874738 5.922526 34 H 4.400205 2.662656 1.923717 2.474495 3.070507 35 H 4.910261 2.737393 2.168999 1.093446 2.154474 36 H 8.131253 5.747453 5.877640 4.951778 5.672056 37 H 8.621650 6.564319 6.821494 6.313075 7.047297 38 H 10.098477 8.353012 8.558095 8.275885 8.864006 39 H 8.636173 7.297339 6.941119 7.075207 7.214729 40 H 6.860011 5.154664 4.628288 4.613548 4.790934 41 H 4.034876 3.827176 2.725642 3.862792 3.817934 42 H 5.547691 6.137419 5.438169 6.176649 6.058325 43 H 5.021288 5.080647 4.701053 5.099614 5.348126 44 H 2.720704 1.091176 2.189479 2.813670 4.225340 45 H 3.300564 1.091318 2.177503 2.731680 4.177803 46 H 6.084825 4.226123 2.787385 2.170054 1.092425 47 H 6.849304 4.711358 3.515085 2.171651 1.093022 48 H 5.881819 4.241526 2.831133 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229698 1.371881 0.000000 19 C 7.740629 6.611294 5.699695 0.000000 20 C 3.597275 2.535804 1.469508 4.230279 0.000000 21 C 4.722785 3.028849 2.502928 3.717874 1.403121 22 C 5.979328 4.406550 3.774472 2.452410 2.424851 23 C 6.327810 5.207086 4.270536 1.429168 2.801111 24 C 5.545166 4.944433 3.764593 2.452726 2.425171 25 C 4.161558 3.763973 2.486816 3.718796 1.402515 26 C 3.865331 6.248119 5.757352 10.294181 6.764954 27 C 4.872634 7.237439 6.552723 10.525221 7.368931 28 C 6.127451 8.530608 7.905713 11.859818 8.748788 29 C 6.579277 8.992430 8.554675 12.912189 9.548901 30 C 5.875060 8.223359 7.968252 12.734318 9.098604 31 C 4.533762 6.861621 6.616155 11.494334 7.770733 32 H 6.769876 7.943577 7.060138 8.909729 7.156869 33 H 5.732505 7.626462 7.224889 11.301271 8.089825 34 H 2.428741 4.179006 3.163871 7.102936 3.776747 35 H 2.119330 4.264053 4.332966 9.803480 5.702935 36 H 3.492001 1.080575 2.215791 6.607563 2.940506 37 H 4.829170 2.741810 2.729838 4.583248 2.163221 38 H 6.866768 5.069744 4.648395 2.674967 3.408139 39 H 6.187170 5.883446 4.634026 2.675917 3.408513 40 H 3.783593 4.034838 2.687442 4.592980 2.152351 41 H 4.888945 7.132975 6.272424 9.759324 6.901850 42 H 7.643456 10.059106 9.631013 13.929465 10.619057 43 H 6.521055 8.785514 8.671501 13.629866 9.876658 44 H 3.382606 5.142305 5.011110 9.887842 6.132692 45 H 2.554882 3.925623 3.539288 8.134885 4.485670 46 H 2.767105 4.797426 4.188687 8.574442 5.084906 47 H 2.690671 4.482402 4.395249 9.434672 5.581552 48 H 3.436328 5.707068 5.403630 10.242191 6.526682 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790251 2.428010 1.401795 0.000000 25 C 2.415538 2.790116 2.411723 1.386211 0.000000 26 C 8.038027 9.079510 9.034241 7.925682 6.715044 27 C 8.701238 9.609110 9.363981 8.141934 7.057270 28 C 10.084521 10.992491 10.722764 9.478645 8.418457 29 C 10.848553 11.856198 11.712642 10.522919 9.381329 30 C 10.332915 11.440601 11.459972 10.364791 9.134129 31 C 8.979225 10.110800 10.191760 9.149112 7.886734 32 H 7.930613 8.381550 8.114992 7.353068 6.843631 33 H 9.104184 10.069961 10.132399 9.231979 8.174292 34 H 5.107224 6.002235 5.849468 4.732749 3.539477 35 H 6.804357 8.074404 8.403547 7.546430 6.171320 36 H 2.932282 4.252794 5.275600 5.288445 4.291481 37 H 1.085056 2.133020 3.389821 3.875072 3.404018 38 H 2.147239 1.084656 2.159348 3.410428 3.874743 39 H 3.875021 3.410714 2.158551 1.084778 2.148348 40 H 3.397466 3.874283 3.395075 2.142933 1.084191 41 H 8.251609 9.044863 8.668608 7.394804 6.411445 42 H 11.925717 12.922304 12.749759 11.539375 10.419715 43 H 11.064816 12.224700 12.326916 11.277380 10.014022 44 H 7.097227 8.255995 8.569460 7.792818 6.556354 45 H 5.426003 6.527318 6.827067 6.108436 4.917983 46 H 6.441740 7.429077 7.308153 6.150899 4.920471 47 H 6.779201 7.935560 8.090712 7.125619 5.813520 48 H 7.832430 8.935386 8.935530 7.822578 6.540374 26 27 28 29 30 26 C 0.000000 27 C 1.395931 0.000000 28 C 2.410294 1.386682 0.000000 29 C 2.829389 2.430519 1.386403 0.000000 30 C 2.445911 2.787256 2.382932 1.391390 0.000000 31 C 1.396747 2.380948 2.724220 2.396782 1.385646 32 H 5.635128 5.625510 6.449254 7.212587 7.220841 33 H 3.166504 3.691065 4.104816 4.099214 3.622135 34 H 3.196117 3.611479 4.996558 5.879398 5.636076 35 H 2.765451 4.043301 5.001409 5.058819 4.105752 36 H 7.302301 8.313682 9.601736 10.033024 9.219326 37 H 8.341531 9.146064 10.516578 11.167082 10.526982 38 H 10.057781 10.632998 12.018695 12.853088 12.391384 39 H 8.148409 8.179776 9.461992 10.598545 10.582333 40 H 5.896112 6.121769 7.460062 8.471721 8.316462 41 H 2.147579 1.082750 2.148251 3.405860 3.869915 42 H 3.913358 3.407088 2.148975 1.084163 2.164730 43 H 3.413115 3.871166 3.380831 2.164623 1.084443 44 H 2.743123 3.993484 4.933687 4.991254 4.056314 45 H 3.462852 4.491221 5.717425 6.141691 5.436740 46 H 3.324130 3.653769 4.733107 5.437888 5.221148 47 H 4.007776 4.726875 5.638094 5.958396 5.404079 48 H 2.666553 3.192146 3.927122 4.233660 3.844934 31 32 33 34 35 31 C 0.000000 32 H 6.481659 0.000000 33 H 3.117950 4.162703 0.000000 34 H 4.435410 5.026337 4.977345 0.000000 35 H 2.834325 7.123811 4.781296 3.478077 0.000000 36 H 7.859579 8.747162 8.548897 5.221556 5.207279 37 H 9.149731 8.385684 9.278896 5.635510 6.817856 38 H 11.045432 9.135854 10.909153 7.025685 8.942903 39 H 9.444118 7.408011 9.508782 5.021326 8.084427 40 H 7.128669 6.481100 7.589095 2.755525 5.630245 41 H 3.369568 5.286184 4.249558 3.171783 4.523271 42 H 3.390737 7.995236 4.866354 6.933463 6.065740 43 H 2.136403 8.009658 4.124343 6.557341 4.577997 44 H 2.810314 5.155507 2.679625 3.643620 2.559907 45 H 4.108179 4.599332 3.788098 2.557223 3.021649 46 H 4.247542 7.421896 6.262541 2.649853 3.062935 47 H 4.427268 8.598596 6.839970 3.879430 2.513116 48 H 3.063693 7.888848 5.746293 3.745184 2.475732 36 37 38 39 40 36 H 0.000000 37 H 2.312616 0.000000 38 H 4.712631 2.456974 0.000000 39 H 6.302412 4.959811 4.306162 0.000000 40 H 4.763493 4.300880 4.958921 2.472701 0.000000 41 H 8.210011 8.807192 10.090468 7.331000 5.431183 42 H 11.095798 12.250173 13.924549 11.573477 9.489800 43 H 9.732380 11.175833 13.144342 11.547019 9.237855 44 H 6.033413 7.108915 9.063475 8.307831 6.114381 45 H 4.831172 5.527740 7.345691 6.679996 4.606662 46 H 5.808385 6.877577 8.454234 6.377448 4.041527 47 H 5.372510 6.965232 8.864632 7.544147 5.156865 48 H 6.703180 8.112407 9.924609 8.087696 5.702849 41 42 43 44 45 41 H 0.000000 42 H 4.291342 0.000000 43 H 4.953906 2.522738 0.000000 44 H 4.478624 5.991537 4.535142 0.000000 45 H 4.566946 7.200989 6.087946 1.772101 0.000000 46 H 3.494710 6.392281 6.055824 4.767103 4.408841 47 H 4.896428 6.871739 5.983254 4.908323 4.823644 48 H 3.556943 5.129995 4.541086 4.415231 4.737989 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.774746 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295130 0.0722152 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2206807749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000169 -0.000007 0.000028 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2966 903. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 5 cycles NFock= 5 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 -0.000000912 0.000001207 -0.000001587 2 9 0.000000241 0.000001026 0.000000800 3 9 -0.000000111 0.000000438 0.000000219 4 8 -0.000000376 0.000000423 0.000002612 5 7 0.000000446 0.000001571 0.000000753 6 7 0.000000598 -0.000001609 -0.000002776 7 7 0.000000670 0.000000336 0.000001753 8 7 -0.000000430 -0.000000434 0.000001037 9 7 0.000000245 -0.000002012 -0.000000217 10 6 0.000001829 0.000000603 0.000002413 11 6 0.000001086 -0.000001731 -0.000001178 12 6 -0.000001783 0.000000665 0.000001483 13 6 -0.000000521 -0.000001006 -0.000000423 14 6 -0.000001185 0.000002539 0.000000046 15 6 0.000000532 0.000000013 -0.000000673 16 6 0.000001186 0.000000713 -0.000000063 17 6 0.000000352 -0.000001166 0.000001174 18 6 0.000000062 0.000000771 -0.000002611 19 6 -0.000001246 -0.000001411 -0.000001743 20 6 -0.000000364 -0.000001050 0.000000858 21 6 -0.000000089 -0.000000516 0.000000166 22 6 -0.000000325 -0.000001182 0.000000129 23 6 -0.000000332 -0.000000960 -0.000001077 24 6 0.000000655 -0.000001537 -0.000000295 25 6 -0.000000422 -0.000000984 -0.000000803 26 6 -0.000000974 0.000000713 0.000000858 27 6 -0.000000507 0.000001072 0.000000050 28 6 0.000001014 0.000000392 0.000000564 29 6 -0.000001071 0.000000990 0.000000524 30 6 0.000000301 0.000001302 -0.000000505 31 6 0.000001618 0.000000199 0.000001778 32 1 0.000000868 -0.000000795 0.000000431 33 1 0.000000486 -0.000000210 0.000000777 34 1 0.000000455 0.000000556 -0.000002659 35 1 -0.000000393 -0.000000295 0.000000327 36 1 0.000000130 0.000000138 -0.000000215 37 1 -0.000000014 -0.000000526 -0.000000502 38 1 -0.000000096 -0.000001167 -0.000000614 39 1 -0.000000644 -0.000001033 -0.000000817 40 1 -0.000000634 -0.000000230 -0.000000510 41 1 0.000000280 -0.000000022 -0.000000432 42 1 0.000000028 0.000001188 0.000000295 43 1 0.000000427 0.000001208 0.000000703 44 1 0.000000292 0.000000211 0.000000374 45 1 0.000000596 -0.000000552 -0.000000121 46 1 -0.000000878 0.000000206 -0.000000460 47 1 -0.000000652 0.000001014 -0.000000011 48 1 -0.000000440 0.000000934 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000000975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002601 RMS 0.000000477 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= -7.04D-10 DEPred=-9.49D-10 R= 7.42D-01 Trust test= 7.42D-01 RLast= 4.01D-04 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00190 0.00245 0.00314 0.00400 0.00724 Eigenvalues --- 0.00897 0.00944 0.01289 0.01401 0.01626 Eigenvalues --- 0.01792 0.01878 0.02041 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02171 0.02173 0.02178 Eigenvalues --- 0.02185 0.02202 0.02209 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02292 0.02423 Eigenvalues --- 0.02449 0.02486 0.03088 0.04452 0.04632 Eigenvalues --- 0.04827 0.05115 0.05439 0.05560 0.05595 Eigenvalues --- 0.05718 0.05941 0.06043 0.06583 0.07056 Eigenvalues --- 0.07341 0.08423 0.08451 0.09642 0.12661 Eigenvalues --- 0.15270 0.15568 0.15753 0.15939 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16026 0.16035 0.16245 0.16827 0.18418 Eigenvalues --- 0.18966 0.19564 0.20738 0.22034 0.22148 Eigenvalues --- 0.22805 0.22898 0.23217 0.23354 0.23831 Eigenvalues --- 0.24048 0.24425 0.24686 0.24969 0.24992 Eigenvalues --- 0.25053 0.25231 0.25656 0.25788 0.26653 Eigenvalues --- 0.27475 0.27919 0.29192 0.29451 0.30729 Eigenvalues --- 0.31545 0.33524 0.34196 0.34455 0.34540 Eigenvalues --- 0.34601 0.34610 0.34720 0.34803 0.35327 Eigenvalues --- 0.35414 0.35449 0.35486 0.35490 0.35505 Eigenvalues --- 0.35674 0.35852 0.35955 0.36270 0.36471 Eigenvalues --- 0.39597 0.40177 0.40962 0.41667 0.42309 Eigenvalues --- 0.42873 0.43472 0.45355 0.45612 0.46559 Eigenvalues --- 0.46691 0.46784 0.46906 0.47544 0.47771 Eigenvalues --- 0.47872 0.48047 0.49935 0.51265 0.52150 Eigenvalues --- 0.52286 0.53934 0.54426 0.56510 0.59173 Eigenvalues --- 0.62722 0.67431 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.37925997D-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: 0.57332 0.42668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56013 0.00000 -0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84734 -0.00000 0.00001 -0.00001 -0.00001 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55194 R8 2.54352 -0.00000 -0.00000 0.00000 0.00000 2.54352 R9 2.73232 0.00000 0.00000 0.00000 0.00000 2.73232 R10 2.49774 0.00000 -0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R12 2.49818 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.46579 0.00000 -0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 -0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 -0.00000 0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95967 -0.00000 0.00001 -0.00001 -0.00000 2.95966 R22 2.88183 -0.00000 -0.00000 -0.00000 -0.00000 2.88183 R23 2.89967 0.00000 -0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 -0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 -0.00000 0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 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0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.586516D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965216 7.978141 6.697025 2 9 0 -1.998387 10.815042 2.790380 3 9 0 2.386537 9.352716 -0.045695 4 8 0 1.084104 8.429493 4.475443 5 7 0 1.111889 11.211055 5.092803 6 7 0 2.119654 10.938294 5.949344 7 7 0 2.690756 12.639414 4.570860 8 7 0 -0.488456 7.380329 6.491853 9 7 0 3.765268 4.201956 11.975041 10 6 0 3.039203 11.819585 5.596106 11 6 0 1.470155 12.222826 4.280642 12 6 0 -0.110294 10.438740 5.112239 13 6 0 -0.053779 9.196360 4.180119 14 6 0 -1.351951 8.342820 4.378003 15 6 0 -1.367120 7.117288 3.454770 16 6 0 -1.474120 7.894572 5.808750 17 6 0 -2.183395 7.277702 8.053077 18 6 0 -0.863490 7.031220 7.771731 19 6 0 2.981023 4.684222 11.264269 20 6 0 0.124246 6.435522 8.682214 21 6 0 -0.110088 6.365479 10.063855 22 6 0 0.820330 5.789970 10.913497 23 6 0 2.016641 5.276191 10.391308 24 6 0 2.266342 5.347895 9.013796 25 6 0 1.326202 5.922793 8.172839 26 6 0 0.068960 9.647071 2.728426 27 6 0 1.185576 9.288431 1.971345 28 6 0 1.298760 9.714394 0.656571 29 6 0 0.333110 10.497242 0.042746 30 6 0 -0.785507 10.862270 0.785320 31 6 0 -0.896467 10.436322 2.099197 32 1 0 3.993531 11.875757 6.102635 33 1 0 0.819179 12.621205 3.514989 34 1 0 0.904853 7.986684 5.328335 35 1 0 -2.211275 8.976502 4.142140 36 1 0 -2.733596 7.069830 8.959559 37 1 0 -1.020146 6.779510 10.485421 38 1 0 0.631335 5.743171 11.980535 39 1 0 3.191603 4.950909 8.610015 40 1 0 1.514949 5.971704 7.106325 41 1 0 1.959750 8.677225 2.417920 42 1 0 0.455434 10.811360 -0.987680 43 1 0 -1.573371 11.472722 0.357963 44 1 0 -0.940686 11.088938 4.832319 45 1 0 -0.255082 10.114664 6.144221 46 1 0 -0.485829 6.497258 3.634439 47 1 0 -2.261084 6.515262 3.636675 48 1 0 -1.369413 7.424953 2.406274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923885 0.000000 3 F 8.717511 5.423032 0.000000 4 O 4.640705 4.246414 4.794722 0.000000 5 N 5.445002 3.889961 5.610911 2.849385 0.000000 6 N 5.931058 5.191580 6.206914 3.088500 1.350426 7 N 7.631387 5.337275 5.675166 4.507091 2.192135 8 N 2.556132 5.270488 7.409145 2.763983 4.380971 9 N 9.349676 12.700812 13.150260 9.016911 10.175121 10 C 7.212612 5.853078 6.192038 4.070752 2.082825 11 C 6.597634 4.029084 5.272047 3.817900 1.345972 12 C 4.088603 3.016211 5.832487 2.422637 1.445884 13 C 4.036749 2.886695 4.882325 1.403595 2.500154 14 C 2.848417 3.008373 5.879225 2.439543 3.848145 15 C 3.715803 3.809632 5.598244 2.961782 5.058415 16 C 1.737638 4.232559 7.162777 2.934000 4.266038 17 C 1.714857 6.343735 9.527857 4.980225 5.923967 18 C 2.543404 6.357606 8.778620 4.076004 5.343201 19 C 8.189467 11.583966 12.250042 7.982074 9.174977 20 C 3.983143 7.641955 9.476517 4.753333 6.055165 21 C 4.699785 8.733139 10.833269 6.075903 7.048701 22 C 6.074298 9.958993 11.629706 6.963132 7.959500 23 C 6.765143 10.226115 11.210973 6.768338 8.007205 24 C 6.297208 9.317109 9.905929 5.611647 7.147279 25 C 4.981842 7.997365 8.968444 4.473577 6.123583 26 C 5.267004 2.375272 3.626783 2.359043 3.020601 27 C 6.424795 3.624773 2.348380 2.649260 3.666799 28 C 7.594942 4.078694 1.344339 4.034950 4.685624 29 C 7.842465 3.617508 2.352515 4.948574 5.159371 30 C 6.929472 2.343837 3.609875 4.799047 4.719764 31 C 5.609135 1.354766 4.068523 3.687353 3.687192 32 H 7.998054 6.928148 6.837407 4.794711 3.124972 33 H 6.782702 3.424320 5.081151 4.308492 2.136282 34 H 4.104975 4.782220 5.739480 0.977566 3.239584 35 H 2.844747 2.291900 6.230520 3.357058 4.115873 36 H 2.449028 7.254372 10.607635 6.044073 6.847576 37 H 4.424021 8.743920 11.363595 6.578005 7.298253 38 H 6.770949 10.821195 12.678318 7.984218 8.807357 39 H 7.122505 9.756649 9.743991 5.799723 7.475655 40 H 4.925972 7.377590 7.958788 3.626003 5.627391 41 H 6.561612 4.513960 2.589949 2.249784 3.780763 42 H 8.875960 4.504996 2.596947 5.992848 6.128864 43 H 7.371095 2.555354 4.509793 5.768627 5.449570 44 H 4.153662 2.315873 6.154665 3.361515 2.072638 45 H 3.495019 3.844202 6.773018 2.723608 2.043565 46 H 4.209490 4.652260 5.472432 2.627834 5.186465 47 H 3.464327 4.390140 6.573536 3.944375 5.962192 48 H 4.611198 3.469271 4.882170 3.363079 5.263921 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438600 0.000000 9 N 9.186693 11.276842 7.632927 0.000000 10 C 1.321749 1.358184 5.740534 9.962241 0.000000 11 C 2.203732 1.321983 5.672335 11.349259 2.086854 12 C 2.433714 3.603045 3.376420 10.050646 3.472778 13 C 3.299743 4.420381 2.971704 10.014489 4.295680 14 C 4.610601 5.902659 2.477977 10.052247 5.731832 15 C 5.742872 6.943045 3.172555 10.365113 6.790625 16 C 4.711606 6.433668 1.304840 8.894366 5.985067 17 C 6.028421 8.039349 2.306679 7.760709 7.344449 18 C 5.242659 7.370894 1.378628 6.862795 6.549259 19 C 8.252503 10.400531 6.487082 1.163107 9.112895 20 C 5.632512 7.872641 2.462874 5.393382 6.856323 21 C 6.543057 8.796589 3.732597 4.832375 7.721793 22 C 7.268859 9.520631 4.877818 3.510174 8.339922 23 C 7.197296 9.410053 5.090055 2.592275 8.176527 24 C 6.376908 8.549038 4.252047 3.511257 7.359395 25 C 5.543352 7.742690 2.871082 4.833949 6.659285 26 C 4.030747 4.384346 4.428568 11.349532 4.665378 27 C 4.406702 4.500236 5.184422 11.515249 4.793909 28 C 5.494109 5.080851 6.533951 12.828811 5.644464 29 C 6.186612 5.536353 7.209792 13.920848 6.317543 30 C 5.925612 5.438102 6.691537 13.794172 6.220009 31 C 4.916564 4.881690 5.366656 12.575031 5.443463 32 H 2.100892 2.150984 6.359919 9.665633 1.081882 33 H 3.232569 2.148951 6.167529 12.293725 3.146768 34 H 3.251676 5.040943 1.913831 8.166079 4.395257 35 H 5.086409 6.134381 3.322201 10.948502 6.145295 36 H 6.897858 8.927740 3.350617 7.717064 8.197451 37 H 6.908678 9.115443 4.073360 5.635862 8.110861 38 H 8.098127 10.329698 5.836082 3.492408 9.136825 39 H 6.639054 8.699352 4.891986 3.494771 7.502372 40 H 5.135299 7.229762 2.524962 5.648038 6.229111 41 H 4.196303 4.568201 4.926721 10.706376 4.597881 42 H 7.134987 6.263849 8.282893 14.922177 7.144132 43 H 6.722171 6.106754 7.453142 14.707876 6.988154 44 H 3.261306 3.957235 4.088073 10.981575 4.117855 45 H 2.521054 4.186619 2.766207 9.226147 3.749599 46 H 5.645364 6.978084 2.990759 9.638770 6.678410 47 H 6.640973 7.930867 3.470244 10.544982 7.750371 48 H 6.088554 6.954207 4.179716 11.327575 6.994548 11 12 13 14 15 11 C 0.000000 12 C 2.524349 0.000000 13 C 3.389981 1.554204 0.000000 14 C 4.798771 2.544346 1.566186 0.000000 15 C 5.899043 3.919037 2.563890 1.534443 0.000000 16 C 5.453224 2.969501 2.522788 1.504290 2.481297 17 C 7.213455 4.789408 4.818331 3.915603 4.672950 18 C 6.677303 4.387640 4.271199 3.671005 4.347091 19 C 10.386737 8.973192 8.930542 8.920799 9.263607 20 C 7.394470 5.368936 5.284201 4.933880 5.478608 21 C 8.381601 6.411704 6.529579 6.146626 6.769442 22 C 9.262757 7.492110 7.596443 7.344967 7.885386 23 C 9.267935 7.684030 7.631070 7.543968 7.934420 24 C 8.384589 6.840120 6.599854 6.599409 6.872813 25 C 7.406776 5.641326 5.344380 5.237348 5.562461 26 C 3.317716 2.518221 1.524998 2.537945 2.998283 27 C 3.744932 3.587159 2.534395 3.622875 3.664787 28 C 4.410839 4.728963 3.809607 4.770381 4.656371 29 C 4.714899 5.089184 4.354289 5.125955 5.094780 30 C 4.376802 4.399718 3.851667 4.424461 4.635636 31 C 3.681196 3.113921 2.564735 3.127807 3.615948 32 H 3.131699 4.459515 5.220723 6.635523 7.641386 33 H 1.081064 2.859770 3.596389 4.874749 5.922552 34 H 4.400241 2.662667 1.923718 2.474495 3.070497 35 H 4.910268 2.737399 2.169002 1.093445 2.154473 36 H 8.131245 5.747446 5.877635 4.951778 5.672055 37 H 8.621518 6.564212 6.821427 6.313049 7.047307 38 H 10.098410 8.352955 8.558059 8.275874 8.864010 39 H 8.636413 7.297482 6.941206 7.075229 7.214686 40 H 6.860249 5.154823 4.628390 4.613572 4.790881 41 H 4.034938 3.827189 2.725646 3.862786 3.817922 42 H 5.547712 6.137419 5.438168 6.176640 6.058319 43 H 5.021267 5.080636 4.701049 5.099611 5.348136 44 H 2.720699 1.091176 2.189479 2.813664 4.225339 45 H 3.300562 1.091317 2.177499 2.731681 4.177802 46 H 6.084865 4.226133 2.787398 2.170058 1.092424 47 H 6.849315 4.711355 3.515084 2.171649 1.093022 48 H 5.881835 4.241525 2.831130 2.174971 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597276 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502930 3.717873 1.403121 22 C 5.979323 4.406554 3.774473 2.452409 2.424850 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763959 2.486815 3.718794 1.402516 26 C 3.865326 6.248113 5.757349 10.294202 6.764961 27 C 4.872628 7.237434 6.552721 10.525246 7.368940 28 C 6.127443 8.530601 7.905710 11.859843 8.748795 29 C 6.579269 8.992421 8.554670 12.912212 9.548906 30 C 5.875054 8.223351 7.968247 12.734339 9.098609 31 C 4.533758 6.861614 6.616151 11.494352 7.770738 32 H 6.769890 7.943597 7.060175 8.909871 7.156936 33 H 5.732506 7.626448 7.224899 11.301354 8.089859 34 H 2.428743 4.179013 3.163879 7.102960 3.776765 35 H 2.119330 4.264050 4.332964 9.803486 5.702939 36 H 3.492002 1.080575 2.215789 6.607547 2.940498 37 H 4.829152 2.741832 2.729837 4.583251 2.163219 38 H 6.866760 5.069755 4.648397 2.674966 3.408138 39 H 6.187180 5.883430 4.634025 2.675916 3.408513 40 H 3.783604 4.034813 2.687436 4.592981 2.152349 41 H 4.888940 7.132973 6.272425 9.759352 6.901861 42 H 7.643447 10.059097 9.631007 13.929489 10.619063 43 H 6.521050 8.785505 8.671495 13.629884 9.876662 44 H 3.382594 5.142287 5.011105 9.887879 6.132703 45 H 2.554879 3.925618 3.539291 8.134923 4.485687 46 H 2.767098 4.797414 4.188667 8.574408 5.084884 47 H 2.690672 4.482405 4.395244 9.434648 5.581543 48 H 3.436327 5.707068 5.403620 10.242166 6.526669 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401796 0.000000 25 C 2.415541 2.790118 2.411722 1.386211 0.000000 26 C 8.037999 9.079493 9.034258 7.925736 6.715098 27 C 8.701213 9.609096 9.364001 8.141989 7.057324 28 C 10.084496 10.992476 10.722784 9.478699 8.418507 29 C 10.848526 11.856181 11.712659 10.522971 9.381377 30 C 10.332886 11.440582 11.459987 10.364841 9.134176 31 C 8.979195 10.110780 10.191774 9.149161 7.886782 32 H 7.930580 8.381551 8.115114 7.353300 6.843841 33 H 9.104136 10.069940 10.132468 9.232129 8.174433 34 H 5.107206 6.002227 5.849490 4.732809 3.539546 35 H 6.804347 8.074397 8.403551 7.546448 6.171338 36 H 2.932299 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404019 38 H 2.147239 1.084656 2.159349 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397467 3.874285 3.395076 2.142936 1.084191 41 H 8.251589 9.044852 8.668632 7.394864 6.411503 42 H 11.925691 12.922288 12.749777 11.539426 10.419762 43 H 11.064785 12.224679 12.326930 11.277427 10.014066 44 H 7.097177 8.255965 8.569490 7.792904 6.556440 45 H 5.425951 6.527288 6.827100 6.108529 4.918082 46 H 6.441734 7.429065 7.308122 6.150851 4.920421 47 H 6.779223 7.935573 8.090692 7.125571 5.813469 48 H 7.832428 8.935378 8.935508 7.822546 6.540343 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787255 2.382932 1.391390 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385646 32 H 5.635121 5.625515 6.449255 7.212576 7.220817 33 H 3.166541 3.691134 4.104887 4.099263 3.622149 34 H 3.196112 3.611472 4.996551 5.879392 5.636071 35 H 2.765452 4.043297 5.001402 5.058812 4.105749 36 H 7.302295 8.313677 9.601730 10.033015 9.219318 37 H 8.341465 9.146004 10.516518 11.167019 10.526915 38 H 10.057744 10.632964 12.018661 12.853052 12.391345 39 H 8.148493 8.179864 9.462077 10.598627 10.582412 40 H 5.896203 6.121861 7.460147 8.471800 8.316540 41 H 2.147581 1.082750 2.148249 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743125 3.993494 4.933697 4.991260 4.056311 45 H 3.462846 4.491219 5.717424 6.141688 5.436734 46 H 3.324150 3.653782 4.733119 5.437903 5.221170 47 H 4.007773 4.726865 5.638080 5.958383 5.404075 48 H 2.666553 3.192128 3.927104 4.233652 3.844943 31 32 33 34 35 31 C 0.000000 32 H 6.481634 0.000000 33 H 3.117952 4.162705 0.000000 34 H 4.435405 5.026366 4.977383 0.000000 35 H 2.834328 7.123821 4.781300 3.478081 0.000000 36 H 7.859572 8.747181 8.548878 5.221563 5.207277 37 H 9.149663 8.385553 9.278763 5.635461 6.817827 38 H 11.045392 9.135791 10.909083 7.025662 8.942890 39 H 9.444195 7.408344 9.509002 5.021412 8.084454 40 H 7.128750 6.481404 7.589312 2.755651 5.630271 41 H 3.369568 5.286208 4.249640 3.171777 4.523269 42 H 3.390737 7.995226 4.866403 6.933456 6.065732 43 H 2.136403 8.009625 4.124334 6.557336 4.577995 44 H 2.810307 5.155510 2.679613 3.643628 2.559908 45 H 4.108170 4.599335 3.788092 2.557228 3.021660 46 H 4.247566 7.421921 6.262591 2.649844 3.062936 47 H 4.427271 8.598608 6.839983 3.879427 2.513102 48 H 3.063709 7.888846 5.746322 3.745165 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712651 2.456980 0.000000 39 H 6.302379 4.959814 4.306165 0.000000 40 H 4.763454 4.300877 4.958923 2.472705 0.000000 41 H 8.210010 8.807138 10.090439 7.331094 5.431283 42 H 11.095788 12.250110 13.924513 11.573559 9.489877 43 H 9.732370 11.175764 13.144301 11.547094 9.237928 44 H 6.033395 7.108800 9.063413 8.307960 6.114518 45 H 4.831167 5.527621 7.345628 6.680130 4.606818 46 H 5.808373 6.877581 8.454231 6.377387 4.041450 47 H 5.372514 6.965277 8.864661 7.544077 5.156778 48 H 6.703182 8.112410 9.924608 8.087654 5.702802 41 42 43 44 45 41 H 0.000000 42 H 4.291342 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478640 5.991544 4.535135 0.000000 45 H 4.566950 7.200988 6.087938 1.772103 0.000000 46 H 3.494715 6.392295 6.055847 4.767110 4.408841 47 H 4.896416 6.871723 5.983252 4.908312 4.823643 48 H 3.556915 5.129985 4.541102 4.415233 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295132 0.0722146 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187409821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000038 0.000021 -0.000033 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 5 cycles NFock= 5 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 -0.000000252 0.000000588 -0.000000479 2 9 0.000000257 0.000000955 0.000000433 3 9 -0.000000148 0.000000632 0.000000076 4 8 -0.000000128 0.000000377 0.000000257 5 7 0.000000811 0.000000437 0.000000036 6 7 0.000000235 -0.000000487 0.000000094 7 7 0.000000747 -0.000000104 0.000000731 8 7 -0.000000513 -0.000000049 0.000000122 9 7 -0.000000223 -0.000001819 -0.000000778 10 6 0.000000766 -0.000000559 0.000000746 11 6 0.000000780 -0.000000356 0.000000500 12 6 -0.000000398 0.000000105 0.000000872 13 6 -0.000000217 0.000000451 -0.000000615 14 6 -0.000000332 0.000000840 0.000000003 15 6 0.000000064 0.000000403 -0.000000316 16 6 0.000000302 0.000000407 0.000000107 17 6 0.000000161 -0.000000189 0.000000351 18 6 0.000000048 -0.000000172 -0.000000829 19 6 -0.000000748 -0.000001522 -0.000001008 20 6 -0.000000175 -0.000000688 -0.000000035 21 6 -0.000000145 -0.000000743 -0.000000489 22 6 0.000000088 -0.000001220 -0.000000434 23 6 -0.000000381 -0.000001053 -0.000000890 24 6 -0.000000101 -0.000001182 -0.000000215 25 6 -0.000000589 -0.000000536 -0.000000479 26 6 -0.000000154 0.000000404 0.000000457 27 6 -0.000000174 0.000000667 -0.000000013 28 6 0.000000197 0.000000458 0.000000443 29 6 -0.000000247 0.000001018 0.000000423 30 6 0.000000215 0.000001158 0.000000036 31 6 0.000000458 0.000000757 0.000000852 32 1 0.000000659 -0.000000762 0.000000366 33 1 0.000000547 0.000000078 0.000000672 34 1 -0.000000062 -0.000000382 -0.000000126 35 1 -0.000000021 0.000000348 0.000000286 36 1 -0.000000014 0.000000060 -0.000000125 37 1 -0.000000062 -0.000000638 -0.000000318 38 1 -0.000000082 -0.000001231 -0.000000605 39 1 -0.000000611 -0.000001029 -0.000000738 40 1 -0.000000507 -0.000000420 -0.000000546 41 1 -0.000000001 0.000000163 -0.000000215 42 1 0.000000045 0.000001142 0.000000380 43 1 0.000000323 0.000001253 0.000000611 44 1 0.000000591 0.000000349 0.000000602 45 1 0.000000663 -0.000000100 0.000000325 46 1 -0.000000663 0.000000428 -0.000000391 47 1 -0.000000616 0.000000813 -0.000000173 48 1 -0.000000395 0.000000950 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000128 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= -2.54D-10 DEPred=-2.59D-10 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.55D-04 DXMaxT set to 7.24D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00205 0.00297 0.00314 0.00421 0.00713 Eigenvalues --- 0.00834 0.00943 0.01243 0.01377 0.01624 Eigenvalues --- 0.01793 0.01884 0.02041 0.02067 0.02075 Eigenvalues --- 0.02128 0.02136 0.02168 0.02173 0.02177 Eigenvalues --- 0.02184 0.02202 0.02209 0.02210 0.02228 Eigenvalues --- 0.02235 0.02253 0.02259 0.02292 0.02415 Eigenvalues --- 0.02451 0.02487 0.03100 0.04494 0.04632 Eigenvalues --- 0.04856 0.05106 0.05459 0.05540 0.05614 Eigenvalues --- 0.05735 0.05833 0.05979 0.06589 0.07056 Eigenvalues --- 0.07356 0.08458 0.08483 0.09705 0.12708 Eigenvalues --- 0.15236 0.15547 0.15756 0.15839 0.15944 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16019 0.16036 0.16200 0.16835 0.18291 Eigenvalues --- 0.19018 0.19380 0.20550 0.21992 0.22044 Eigenvalues --- 0.22429 0.22899 0.23156 0.23345 0.23857 Eigenvalues --- 0.24050 0.24444 0.24641 0.24946 0.24997 Eigenvalues --- 0.25056 0.25188 0.25729 0.25834 0.26679 Eigenvalues --- 0.27469 0.27998 0.29193 0.29449 0.30747 Eigenvalues --- 0.31733 0.33439 0.34281 0.34461 0.34535 Eigenvalues --- 0.34561 0.34645 0.34715 0.34806 0.35327 Eigenvalues --- 0.35414 0.35449 0.35482 0.35489 0.35500 Eigenvalues --- 0.35673 0.35858 0.35959 0.36311 0.36461 Eigenvalues --- 0.39625 0.40115 0.40983 0.41686 0.42320 Eigenvalues --- 0.42908 0.43660 0.45350 0.45772 0.46637 Eigenvalues --- 0.46719 0.46793 0.46916 0.47541 0.47669 Eigenvalues --- 0.47887 0.48014 0.50581 0.51324 0.52116 Eigenvalues --- 0.52393 0.54123 0.54296 0.56519 0.59223 Eigenvalues --- 0.62800 0.67429 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.97240275D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05352907D-03 Quartic linear search produced a step of 0.02878. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 -0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 -0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 -0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 -0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73232 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 -0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 -0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 -0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 -0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 -0.00000 0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 -0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 -0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 -0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63947 -0.00000 -0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 -0.00000 -0.00000 -0.00000 1.56417 A2 1.85709 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A4 2.11109 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25832 0.00000 0.00000 0.00000 0.00000 2.25832 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 -0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 -0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 -0.00000 -0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 -0.00000 -0.00000 -0.00000 1.91195 A20 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A21 1.91775 -0.00000 -0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 -0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 -0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 -0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 -0.00000 -0.00000 -0.00000 1.93101 A36 1.89634 -0.00000 -0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 -0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 -0.00000 -0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 -0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 -0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 -0.00000 0.00000 0.00000 2.09856 A53 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 -0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 -0.00000 0.00000 0.00000 2.10890 A64 2.08285 -0.00000 -0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 -0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 -0.00000 -0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 -0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 -0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 -0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 -0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 -0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 -0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 -0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 0.00000 -0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D6 -0.82967 0.00000 0.00000 0.00001 0.00001 -0.82966 D7 -2.92845 0.00000 0.00000 0.00001 0.00001 -2.92844 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 -0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 -0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 -0.00000 -0.00000 -0.00000 0.03904 D14 -1.56084 -0.00000 0.00000 -0.00002 -0.00002 -1.56086 D15 2.57603 -0.00000 0.00000 -0.00003 -0.00002 2.57601 D16 0.53712 -0.00000 0.00000 -0.00003 -0.00003 0.53710 D17 1.54689 -0.00000 0.00000 -0.00002 -0.00002 1.54687 D18 -0.59943 -0.00000 0.00000 -0.00002 -0.00002 -0.59945 D19 -2.63833 -0.00000 0.00000 -0.00003 -0.00003 -2.63836 D20 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 -0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 -0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 -0.00000 0.00000 0.00000 -0.00830 D27 -3.12399 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D30 0.92355 0.00000 0.00000 -0.00000 0.00000 0.92355 D31 3.03866 -0.00000 0.00000 -0.00000 -0.00000 3.03866 D32 -1.13048 0.00000 0.00000 0.00000 0.00000 -1.13048 D33 3.05286 -0.00000 0.00000 0.00000 0.00000 3.05286 D34 -1.11522 -0.00000 0.00000 0.00000 0.00000 -1.11522 D35 0.99882 0.00000 0.00000 0.00000 0.00000 0.99883 D36 -1.14330 0.00000 0.00000 0.00001 0.00001 -1.14329 D37 0.97181 0.00000 0.00000 0.00000 0.00000 0.97181 D38 3.08585 0.00000 0.00000 0.00001 0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 -0.00000 -0.00000 -0.00000 1.07391 D41 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11717 D43 -1.03628 0.00000 -0.00000 0.00000 0.00000 -1.03627 D44 1.02770 0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07957 0.00000 0.00000 -0.00000 -0.00000 -1.07957 D48 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13987 0.00000 0.00000 0.00001 0.00001 -3.13986 D50 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05744 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04483 0.00000 0.00000 0.00000 0.00001 1.04483 D54 1.00753 -0.00000 0.00000 0.00001 0.00001 1.00754 D55 3.10267 -0.00000 0.00000 0.00001 0.00001 3.10267 D56 -1.09010 -0.00000 0.00000 0.00001 0.00001 -1.09009 D57 -1.13225 0.00000 0.00000 0.00001 0.00001 -1.13224 D58 0.96289 0.00000 0.00000 0.00001 0.00001 0.96289 D59 3.05331 0.00000 0.00000 0.00001 0.00001 3.05331 D60 3.08639 0.00000 0.00000 0.00001 0.00001 3.08640 D61 -1.10166 0.00000 0.00000 0.00001 0.00001 -1.10165 D62 0.98876 0.00000 0.00000 0.00001 0.00001 0.98877 D63 2.36214 -0.00000 -0.00000 -0.00001 -0.00001 2.36214 D64 -0.80769 -0.00000 -0.00000 -0.00001 -0.00001 -0.80770 D65 -1.77010 0.00000 -0.00000 -0.00001 -0.00001 -1.77010 D66 1.34325 0.00000 -0.00000 -0.00001 -0.00001 1.34324 D67 0.30185 -0.00000 -0.00000 -0.00001 -0.00001 0.30184 D68 -2.86799 -0.00000 -0.00000 -0.00001 -0.00001 -2.86800 D69 -0.01287 0.00000 -0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D71 3.10352 0.00000 -0.00000 0.00001 0.00001 3.10352 D72 -0.02285 0.00000 0.00000 0.00000 0.00001 -0.02284 D73 2.86916 0.00000 -0.00000 0.00003 0.00003 2.86918 D74 -0.27377 0.00000 -0.00000 0.00003 0.00003 -0.27374 D75 -0.28845 0.00000 -0.00000 0.00003 0.00003 -0.28842 D76 2.85181 0.00000 -0.00000 0.00003 0.00003 2.85184 D77 3.12998 0.00000 -0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 -0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 -0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 -0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D83 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 -0.00000 -0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D96 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 -0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 0.00000 -0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 -0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 -0.00000 0.00000 0.00000 -3.12850 D102 0.01290 0.00000 -0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D113 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.015293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965209 7.978158 6.697032 2 9 0 -1.998388 10.815047 2.790377 3 9 0 2.386532 9.352709 -0.045697 4 8 0 1.084105 8.429503 4.475444 5 7 0 1.111889 11.211062 5.092794 6 7 0 2.119646 10.938316 5.949349 7 7 0 2.690762 12.639409 4.570840 8 7 0 -0.488453 7.380331 6.491857 9 7 0 3.765262 4.201936 11.975042 10 6 0 3.039198 11.819600 5.596106 11 6 0 1.470165 12.222816 4.280617 12 6 0 -0.110295 10.438747 5.112238 13 6 0 -0.053781 9.196366 4.180119 14 6 0 -1.351949 8.342822 4.378006 15 6 0 -1.367117 7.117287 3.454778 16 6 0 -1.474115 7.894578 5.808755 17 6 0 -2.183389 7.277717 8.053084 18 6 0 -0.863486 7.031225 7.771736 19 6 0 2.981018 4.684204 11.264269 20 6 0 0.124247 6.435521 8.682219 21 6 0 -0.110098 6.365450 10.063856 22 6 0 0.820318 5.789936 10.913497 23 6 0 2.016639 5.276178 10.391309 24 6 0 2.266352 5.347909 9.013801 25 6 0 1.326213 5.922813 8.172846 26 6 0 0.068957 9.647073 2.728424 27 6 0 1.185572 9.288430 1.971344 28 6 0 1.298756 9.714389 0.656569 29 6 0 0.333106 10.497237 0.042742 30 6 0 -0.785509 10.862269 0.785316 31 6 0 -0.896469 10.436324 2.099194 32 1 0 3.993521 11.875781 6.102644 33 1 0 0.819197 12.621180 3.514949 34 1 0 0.904853 7.986688 5.328332 35 1 0 -2.211277 8.976499 4.142143 36 1 0 -2.733590 7.069854 8.959568 37 1 0 -1.020165 6.779462 10.485421 38 1 0 0.631312 5.743115 11.980531 39 1 0 3.191620 4.950941 8.610022 40 1 0 1.514970 5.971745 7.106335 41 1 0 1.959747 8.677223 2.417918 42 1 0 0.455430 10.811353 -0.987685 43 1 0 -1.573373 11.472721 0.357958 44 1 0 -0.940689 11.088945 4.832322 45 1 0 -0.255074 10.114672 6.144220 46 1 0 -0.485829 6.497254 3.634451 47 1 0 -2.261083 6.515264 3.636682 48 1 0 -1.369406 7.424949 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923885 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640701 4.246415 4.794720 0.000000 5 N 5.444995 3.889959 5.610907 2.849379 0.000000 6 N 5.931046 5.191580 6.206928 3.088508 1.350426 7 N 7.631380 5.337273 5.675153 4.507079 2.192134 8 N 2.556132 5.270497 7.409145 2.763986 4.380978 9 N 9.349678 12.700826 13.150267 9.016922 10.175144 10 C 7.212602 5.853078 6.192048 4.070753 2.082825 11 C 6.597630 4.029080 5.272023 3.817882 1.345972 12 C 4.088595 3.016212 5.832487 2.422634 1.445884 13 C 4.036743 2.886695 4.882324 1.403595 2.500153 14 C 2.848415 3.008380 5.879223 2.439543 3.848145 15 C 3.715806 3.809641 5.598242 2.961783 5.058415 16 C 1.737637 4.232565 7.162775 2.933999 4.266038 17 C 1.714858 6.343739 9.527855 4.980224 5.923966 18 C 2.543405 6.357614 8.778620 4.076007 5.343208 19 C 8.189469 11.583979 12.250048 7.982085 9.174999 20 C 3.983144 7.641965 9.476520 4.753340 6.055179 21 C 4.699786 8.733158 10.833279 6.075918 7.048735 22 C 6.074299 9.959013 11.629717 6.963147 7.959535 23 C 6.765145 10.226128 11.210977 6.768348 8.007226 24 C 6.297210 9.317115 9.905926 5.611650 7.147282 25 C 4.981844 7.997369 8.968440 4.473577 6.123580 26 C 5.267000 2.375272 3.626783 2.359042 3.020598 27 C 6.424790 3.624773 2.348380 2.649258 3.666797 28 C 7.594939 4.078694 1.344339 4.034949 4.685621 29 C 7.842463 3.617508 2.352515 4.948573 5.159368 30 C 6.929471 2.343837 3.609875 4.799047 4.719761 31 C 5.609134 1.354766 4.068523 3.687352 3.687189 32 H 7.998042 6.928149 6.837426 4.794717 3.124972 33 H 6.782700 3.424311 5.081106 4.308466 2.136281 34 H 4.104972 4.782222 5.739475 0.977566 3.239588 35 H 2.844742 2.291911 6.230521 3.357058 4.115877 36 H 2.449027 7.254373 10.607633 6.044072 6.847573 37 H 4.424021 8.743945 11.363610 6.578025 7.298298 38 H 6.770949 10.821218 12.678333 7.984237 8.807401 39 H 7.122508 9.756649 9.743982 5.799720 7.475646 40 H 4.925974 7.377584 7.958775 3.625990 5.627367 41 H 6.561608 4.513961 2.589947 2.249784 3.780762 42 H 8.875958 4.504995 2.596948 5.992847 6.128861 43 H 7.371095 2.555354 4.509793 5.768627 5.449566 44 H 4.153651 2.315878 6.154672 3.361514 2.072640 45 H 3.495014 3.844208 6.773016 2.723602 2.043564 46 H 4.209490 4.652272 5.472437 2.627841 5.186468 47 H 3.464332 4.390145 6.573533 3.944378 5.962191 48 H 4.611201 3.469281 4.882165 3.363076 5.263918 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438604 0.000000 9 N 9.186720 11.276866 7.632929 0.000000 10 C 1.321749 1.358184 5.740541 9.962269 0.000000 11 C 2.203732 1.321983 5.672339 11.349280 2.086854 12 C 2.433713 3.603047 3.376428 10.050663 3.472778 13 C 3.299750 4.420377 2.971709 10.014501 4.295684 14 C 4.610605 5.902657 2.477979 10.052250 5.731835 15 C 5.742879 6.943040 3.172552 10.365108 6.790629 16 C 4.711605 6.433666 1.304840 8.894367 5.985066 17 C 6.028416 8.039349 2.306679 7.760710 7.344445 18 C 5.242664 7.370899 1.378628 6.862796 6.549264 19 C 8.252530 10.400554 6.487083 1.163107 9.112921 20 C 5.632526 7.872653 2.462875 5.393382 6.856336 21 C 6.543090 8.796625 3.732602 4.832374 7.721827 22 C 7.268895 9.520669 4.877821 3.510173 8.339960 23 C 7.197320 9.410073 5.090056 2.592275 8.176550 24 C 6.376914 8.549035 4.252046 3.511258 7.359397 25 C 5.543351 7.742681 2.871079 4.833950 6.659280 26 C 4.030755 4.384340 4.428572 11.349543 4.665384 27 C 4.406716 4.500227 5.184423 11.515259 4.793918 28 C 5.494122 5.080840 6.533952 12.828819 5.644473 29 C 6.186621 5.536345 7.209795 13.920858 6.317549 30 C 5.925617 5.438095 6.691542 13.794184 6.220013 31 C 4.916567 4.881684 5.366661 12.575042 5.443466 32 H 2.100892 2.150984 6.359925 9.665663 1.081882 33 H 3.232569 2.148952 6.167530 12.293743 3.146768 34 H 3.251691 5.040941 1.913834 8.166090 4.395265 35 H 5.086415 6.134385 3.322202 10.948505 6.145301 36 H 6.897849 8.927737 3.350617 7.717065 8.197442 37 H 6.908721 9.115495 4.073367 5.635860 8.110908 38 H 8.098173 10.329750 5.836086 3.492406 9.136874 39 H 6.639049 8.699333 4.891983 3.494772 7.502360 40 H 5.135277 7.229728 2.524955 5.648039 6.229083 41 H 4.196321 4.568191 4.926722 10.706386 4.597893 42 H 7.134996 6.263841 8.282896 14.922186 7.144139 43 H 6.722174 6.106749 7.453148 14.707888 6.988156 44 H 3.261301 3.957240 4.088079 10.981589 4.117854 45 H 2.521043 4.186618 2.766214 9.226160 3.749592 46 H 5.645377 6.978082 2.990752 9.638761 6.678419 47 H 6.640979 7.930862 3.470242 10.544978 7.750375 48 H 6.088560 6.954199 4.179712 11.327568 6.994550 11 12 13 14 15 11 C 0.000000 12 C 2.524351 0.000000 13 C 3.389972 1.554204 0.000000 14 C 4.798767 2.544347 1.566186 0.000000 15 C 5.899034 3.919039 2.563891 1.534444 0.000000 16 C 5.453222 2.969501 2.522787 1.504290 2.481297 17 C 7.213458 4.789406 4.818330 3.915602 4.672950 18 C 6.677309 4.387646 4.271203 3.671006 4.347088 19 C 10.386758 8.973208 8.930554 8.920802 9.263602 20 C 7.394483 5.368947 5.284209 4.933883 5.478604 21 C 8.381636 6.411729 6.529596 6.146632 6.769436 22 C 9.262794 7.492136 7.596459 7.344972 7.885380 23 C 9.267954 7.684046 7.631081 7.543971 7.934415 24 C 8.384587 6.840123 6.599858 6.599409 6.872811 25 C 7.406768 5.641324 5.344380 5.237347 5.562460 26 C 3.317700 2.518222 1.524998 2.537945 2.998285 27 C 3.744911 3.587160 2.534395 3.622874 3.664786 28 C 4.410817 4.728964 3.809607 4.770381 4.656371 29 C 4.714881 5.089186 4.354289 5.125957 5.094783 30 C 4.376788 4.399719 3.851667 4.424465 4.635643 31 C 3.681183 3.113921 2.564735 3.127810 3.615954 32 H 3.131700 4.459515 5.220730 6.635527 7.641393 33 H 1.081064 2.859772 3.596372 4.874739 5.922535 34 H 4.400235 2.662671 1.923719 2.474492 3.070490 35 H 4.910271 2.737404 2.169003 1.093445 2.154472 36 H 8.131246 5.747441 5.877633 4.951776 5.672056 37 H 8.621569 6.564247 6.821449 6.313057 7.047301 38 H 10.098459 8.352988 8.558080 8.275880 8.864002 39 H 8.636395 7.297476 6.941203 7.075227 7.214685 40 H 6.860217 5.154805 4.628379 4.613568 4.790882 41 H 4.034918 3.827191 2.725647 3.862784 3.817918 42 H 5.547695 6.137420 5.438168 6.176642 6.058322 43 H 5.021256 5.080637 4.701049 5.099616 5.348144 44 H 2.720709 1.091175 2.189481 2.813668 4.225344 45 H 3.300566 1.091317 2.177498 2.731684 4.177805 46 H 6.084858 4.226138 2.787404 2.170060 1.092424 47 H 6.849307 4.711356 3.515084 2.171648 1.093022 48 H 5.881821 4.241526 2.831128 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429167 2.801109 24 C 5.545173 4.944424 3.764594 2.452724 2.425172 25 C 4.161565 3.763962 2.486815 3.718794 1.402516 26 C 3.865326 6.248113 5.757352 10.294212 6.764968 27 C 4.872626 7.237433 6.552722 10.525254 7.368944 28 C 6.127442 8.530600 7.905711 11.859851 8.748800 29 C 6.579269 8.992421 8.554672 12.912221 9.548912 30 C 5.875057 8.223353 7.968252 12.734350 9.098616 31 C 4.533761 6.861616 6.616156 11.494363 7.770746 32 H 6.769888 7.943591 7.060178 8.909900 7.156949 33 H 5.732502 7.626453 7.224905 11.301372 8.089870 34 H 2.428740 4.179013 3.163883 7.102971 3.776773 35 H 2.119329 4.264047 4.332964 9.803489 5.702940 36 H 3.492001 1.080575 2.215790 6.607549 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408139 39 H 6.187179 5.883433 4.634026 2.675917 3.408514 40 H 3.783600 4.034817 2.687435 4.592981 2.152349 41 H 4.888938 7.132972 6.272425 9.759361 6.901866 42 H 7.643448 10.059098 9.631010 13.929498 10.619068 43 H 6.521054 8.785508 8.671501 13.629896 9.876670 44 H 3.382594 5.142283 5.011108 9.887893 6.132711 45 H 2.554881 3.925618 3.539297 8.134935 4.485697 46 H 2.767096 4.797411 4.188661 8.574398 5.084876 47 H 2.690674 4.482408 4.395243 9.434643 5.581541 48 H 3.436327 5.707068 5.403617 10.242159 6.526665 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038014 9.079508 9.034267 7.925738 6.715097 27 C 8.701226 9.609109 9.364008 8.141990 7.057322 28 C 10.084508 10.992489 10.722790 9.478698 8.418505 29 C 10.848540 11.856196 11.712668 10.522971 9.381376 30 C 10.332902 11.440598 11.459997 10.364844 9.134177 31 C 8.979211 10.110797 10.191784 9.149164 7.886783 32 H 7.930614 8.381589 8.115138 7.353303 6.843836 33 H 9.104171 10.069975 10.132484 9.232123 8.174423 34 H 5.107223 6.002244 5.849501 4.732812 3.539545 35 H 6.804352 8.074403 8.403554 7.546448 6.171337 36 H 2.932293 4.252797 5.275587 5.288426 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404019 38 H 2.147239 1.084656 2.159349 3.410430 3.874744 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397467 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044865 8.668639 7.394864 6.411501 42 H 11.925704 12.922302 12.749785 11.539427 10.419760 43 H 11.064802 12.224696 12.326940 11.277430 10.014068 44 H 7.097199 8.255987 8.569502 7.792905 6.556436 45 H 5.425977 6.527313 6.827112 6.108528 4.918076 46 H 6.441723 7.429053 7.308113 6.150846 4.920418 47 H 6.779214 7.935564 8.090688 7.125574 5.813474 48 H 7.832423 8.935372 8.935501 7.822541 6.540340 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787255 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385646 32 H 5.635131 5.625531 6.449271 7.212588 7.220824 33 H 3.166511 3.691093 4.104844 4.099224 3.622118 34 H 3.196111 3.611469 4.996547 5.879389 5.636070 35 H 2.765455 4.043298 5.001404 5.058816 4.105756 36 H 7.302293 8.313675 9.601728 10.033014 9.219318 37 H 8.341486 9.146022 10.516536 11.167039 10.526937 38 H 10.057764 10.632982 12.018678 12.853071 12.391366 39 H 8.148489 8.179858 9.462071 10.598622 10.582409 40 H 5.896193 6.121849 7.460135 8.471790 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993499 4.933703 4.991267 4.056318 45 H 3.462846 4.491217 5.717423 6.141689 5.436737 46 H 3.324158 3.653788 4.733126 5.437912 5.221181 47 H 4.007773 4.726863 5.638079 5.958383 5.404078 48 H 2.666552 3.192122 3.927101 4.233653 3.844949 31 32 33 34 35 31 C 0.000000 32 H 6.481639 0.000000 33 H 3.117926 4.162706 0.000000 34 H 4.435404 5.026378 4.977370 0.000000 35 H 2.834334 7.123828 4.781301 3.478080 0.000000 36 H 7.859572 8.747169 8.548882 5.221564 5.207273 37 H 9.149686 8.385598 9.278815 5.635482 6.817837 38 H 11.045413 9.135841 10.909132 7.025681 8.942898 39 H 9.444193 7.408333 9.508981 5.021409 8.084452 40 H 7.128742 6.481377 7.589277 2.755636 5.630266 41 H 3.369568 5.286228 4.249602 3.171774 4.523269 42 H 3.390737 7.995239 4.866365 6.933454 6.065736 43 H 2.136404 8.009630 4.124311 6.557336 4.578002 44 H 2.810312 5.155507 2.679629 3.643631 2.559916 45 H 4.108172 4.599325 3.788100 2.557229 3.021669 46 H 4.247577 7.421934 6.262574 2.649838 3.062936 47 H 4.427274 8.598615 6.839967 3.879423 2.513096 48 H 3.063716 7.888852 5.746298 3.745155 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763462 4.300877 4.958923 2.472706 0.000000 41 H 8.210008 8.807155 10.090456 7.331087 5.431270 42 H 11.095788 12.250130 13.924532 11.573553 9.489867 43 H 9.732371 11.175788 13.144323 11.547092 9.237921 44 H 6.033386 7.108832 9.063442 8.307953 6.114501 45 H 4.831164 5.527660 7.345660 6.680120 4.606795 46 H 5.808371 6.877569 8.454218 6.377384 4.041452 47 H 5.372518 6.965264 8.864648 7.544083 5.156790 48 H 6.703183 8.112406 9.924601 8.087649 5.702800 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991551 4.535141 0.000000 45 H 4.566948 7.200989 6.087942 1.772103 0.000000 46 H 3.494719 6.392304 6.055858 4.767118 4.408844 47 H 4.896413 6.871723 5.983256 4.908314 4.823646 48 H 3.556907 5.129986 4.541111 4.415239 4.737988 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295135 0.0722144 0.0655332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2183588958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000031 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000101 0.000000380 0.000000062 2 9 0.000000348 0.000000836 0.000000599 3 9 -0.000000163 0.000000625 0.000000016 4 8 0.000000163 0.000000187 -0.000000351 5 7 0.000000588 0.000000007 0.000000199 6 7 0.000000373 -0.000000267 0.000000372 7 7 0.000000781 -0.000000177 0.000000632 8 7 -0.000000276 -0.000000097 -0.000000171 9 7 -0.000000531 -0.000001738 -0.000001055 10 6 0.000000619 -0.000000701 0.000000463 11 6 0.000000624 -0.000000159 0.000000832 12 6 0.000000192 -0.000000033 0.000000369 13 6 -0.000000008 0.000000693 -0.000000173 14 6 -0.000000016 0.000000364 -0.000000049 15 6 -0.000000169 0.000000625 -0.000000132 16 6 -0.000000023 0.000000358 0.000000150 17 6 0.000000015 0.000000037 -0.000000067 18 6 -0.000000119 -0.000000184 -0.000000245 19 6 -0.000000057 -0.000001742 -0.000000437 20 6 -0.000000126 -0.000000572 -0.000000245 21 6 -0.000000216 -0.000000678 -0.000000710 22 6 -0.000000111 -0.000001074 -0.000000525 23 6 -0.000000548 -0.000001059 -0.000000791 24 6 -0.000000399 -0.000001002 -0.000000728 25 6 -0.000000587 -0.000000555 -0.000000471 26 6 -0.000000104 0.000000454 0.000000332 27 6 0.000000033 0.000000495 -0.000000065 28 6 -0.000000088 0.000000612 0.000000359 29 6 0.000000087 0.000001012 0.000000335 30 6 0.000000259 0.000001044 0.000000282 31 6 0.000000045 0.000000851 0.000000579 32 1 0.000000667 -0.000000757 0.000000361 33 1 0.000000597 0.000000237 0.000000632 34 1 -0.000000249 -0.000000426 0.000000424 35 1 -0.000000046 0.000000715 0.000000191 36 1 -0.000000017 -0.000000050 -0.000000135 37 1 -0.000000034 -0.000000623 -0.000000251 38 1 -0.000000088 -0.000001223 -0.000000495 39 1 -0.000000500 -0.000001115 -0.000000740 40 1 -0.000000439 -0.000000513 -0.000000543 41 1 -0.000000133 0.000000240 -0.000000106 42 1 0.000000065 0.000001112 0.000000419 43 1 0.000000259 0.000001256 0.000000635 44 1 0.000000419 0.000000429 0.000000505 45 1 0.000000482 -0.000000041 0.000000347 46 1 -0.000000538 0.000000498 -0.000000351 47 1 -0.000000563 0.000000780 -0.000000202 48 1 -0.000000367 0.000000941 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000087 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.36D-12 DEPred=-3.02D-11 R= 4.52D-02 Trust test= 4.52D-02 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00213 0.00271 0.00309 0.00395 0.00654 Eigenvalues --- 0.00819 0.00953 0.01268 0.01363 0.01620 Eigenvalues --- 0.01793 0.01885 0.02046 0.02066 0.02072 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02176 Eigenvalues --- 0.02184 0.02202 0.02209 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02298 0.02423 Eigenvalues --- 0.02453 0.02490 0.03107 0.04511 0.04630 Eigenvalues --- 0.04888 0.05053 0.05445 0.05538 0.05611 Eigenvalues --- 0.05683 0.05918 0.06006 0.06593 0.07028 Eigenvalues --- 0.07360 0.08470 0.08616 0.09740 0.12675 Eigenvalues --- 0.14999 0.15492 0.15761 0.15890 0.15944 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16018 0.16039 0.16155 0.16853 0.18344 Eigenvalues --- 0.19066 0.19351 0.20576 0.22024 0.22110 Eigenvalues --- 0.22595 0.22907 0.23198 0.23346 0.23862 Eigenvalues --- 0.24082 0.24393 0.24647 0.24946 0.25003 Eigenvalues --- 0.25057 0.25250 0.25749 0.25869 0.26636 Eigenvalues --- 0.27492 0.28066 0.29186 0.29451 0.30789 Eigenvalues --- 0.31791 0.33419 0.34281 0.34467 0.34543 Eigenvalues --- 0.34578 0.34668 0.34718 0.34809 0.35328 Eigenvalues --- 0.35415 0.35450 0.35472 0.35490 0.35492 Eigenvalues --- 0.35671 0.35855 0.35968 0.36361 0.36522 Eigenvalues --- 0.39738 0.40109 0.41090 0.41698 0.42323 Eigenvalues --- 0.42904 0.43792 0.45364 0.45797 0.46631 Eigenvalues --- 0.46743 0.46795 0.46946 0.47528 0.47583 Eigenvalues --- 0.47912 0.48014 0.50154 0.51365 0.52099 Eigenvalues --- 0.52632 0.54151 0.54588 0.56861 0.59216 Eigenvalues --- 0.62984 0.67691 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.41738661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12608615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25832 0.00000 0.00000 0.00000 0.00000 2.25832 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 -0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89501 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93101 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 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0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.381645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978163 6.697029 2 9 0 -1.998390 10.815040 2.790380 3 9 0 2.386537 9.352729 -0.045697 4 8 0 1.084108 8.429501 4.475443 5 7 0 1.111882 11.211060 5.092799 6 7 0 2.119638 10.938315 5.949354 7 7 0 2.690747 12.639420 4.570855 8 7 0 -0.488452 7.380320 6.491850 9 7 0 3.765257 4.201933 11.975045 10 6 0 3.039186 11.819607 5.596117 11 6 0 1.470152 12.222821 4.280628 12 6 0 -0.110299 10.438739 5.112238 13 6 0 -0.053779 9.196361 4.180116 14 6 0 -1.351945 8.342813 4.378000 15 6 0 -1.367106 7.117278 3.454771 16 6 0 -1.474112 7.894570 5.808748 17 6 0 -2.183384 7.277724 8.053083 18 6 0 -0.863483 7.031224 7.771732 19 6 0 2.981014 4.684202 11.264271 20 6 0 0.124249 6.435520 8.682216 21 6 0 -0.110078 6.365493 10.063859 22 6 0 0.820337 5.789979 10.913501 23 6 0 2.016637 5.276177 10.391309 24 6 0 2.266331 5.347864 9.013795 25 6 0 1.326194 5.922770 8.172839 26 6 0 0.068959 9.647073 2.728423 27 6 0 1.185576 9.288436 1.971342 28 6 0 1.298759 9.714402 0.656570 29 6 0 0.333106 10.497249 0.042744 30 6 0 -0.785510 10.862273 0.785319 31 6 0 -0.896469 10.436323 2.099196 32 1 0 3.993508 11.875790 6.102656 33 1 0 0.819183 12.621185 3.514961 34 1 0 0.904855 7.986681 5.328328 35 1 0 -2.211275 8.976487 4.142134 36 1 0 -2.733582 7.069868 8.959570 37 1 0 -1.020128 6.779541 10.485426 38 1 0 0.631348 5.743193 11.980540 39 1 0 3.191583 4.950861 8.610013 40 1 0 1.514935 5.971670 7.106324 41 1 0 1.959753 8.677231 2.417914 42 1 0 0.455430 10.811369 -0.987681 43 1 0 -1.573376 11.472724 0.357963 44 1 0 -0.940696 11.088934 4.832324 45 1 0 -0.255077 10.114661 6.144219 46 1 0 -0.485819 6.497246 3.634447 47 1 0 -2.261073 6.515254 3.636670 48 1 0 -1.369391 7.424941 2.406274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640698 4.246413 4.794724 0.000000 5 N 5.444979 3.889955 5.610907 2.849380 0.000000 6 N 5.931031 5.191577 6.206928 3.088508 1.350426 7 N 7.631363 5.337271 5.675159 4.507084 2.192134 8 N 2.556133 5.270493 7.409148 2.763987 4.380979 9 N 9.349677 12.700822 13.150278 9.016924 10.175145 10 C 7.212586 5.853075 6.192051 4.070756 2.082825 11 C 6.597613 4.029078 5.272027 3.817886 1.345972 12 C 4.088579 3.016209 5.832487 2.422634 1.445885 13 C 4.036737 2.886693 4.882324 1.403595 2.500153 14 C 2.848415 3.008377 5.879224 2.439542 3.848145 15 C 3.715814 3.809643 5.598246 2.961782 5.058415 16 C 1.737638 4.232559 7.162777 2.933998 4.266035 17 C 1.714858 6.343726 9.527857 4.980221 5.923950 18 C 2.543405 6.357605 8.778623 4.076005 5.343199 19 C 8.189468 11.583975 12.250058 7.982087 9.174999 20 C 3.983144 7.641958 9.476525 4.753339 6.055172 21 C 4.699786 8.733137 10.833272 6.075904 7.048698 22 C 6.074299 9.958994 11.629712 6.963135 7.959503 23 C 6.765144 10.226122 11.210986 6.768348 8.007224 24 C 6.297209 9.317122 9.905948 5.611665 7.147310 25 C 4.981842 7.997377 8.968461 4.473595 6.123609 26 C 5.266994 2.375272 3.626783 2.359043 3.020598 27 C 6.424788 3.624773 2.348380 2.649261 3.666797 28 C 7.594936 4.078694 1.344339 4.034952 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159367 30 C 6.929463 2.343837 3.609875 4.799048 4.719759 31 C 5.609124 1.354766 4.068523 3.687353 3.687187 32 H 7.998027 6.928146 6.837429 4.794720 3.124972 33 H 6.782683 3.424310 5.081111 4.308471 2.136281 34 H 4.104969 4.782220 5.739479 0.977566 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115878 36 H 2.449028 7.254359 10.607634 6.044068 6.847553 37 H 4.424022 8.743911 11.363592 6.577999 7.298236 38 H 6.770950 10.821192 12.678321 7.984218 8.807353 39 H 7.122506 9.756667 9.744016 5.799747 7.475697 40 H 4.925970 7.377605 7.958810 3.626029 5.627428 41 H 6.561609 4.513961 2.589946 2.249788 3.780764 42 H 8.875953 4.504996 2.596948 5.992849 6.128859 43 H 7.371085 2.555354 4.509793 5.768628 5.449564 44 H 4.153632 2.315874 6.154671 3.361515 2.072640 45 H 3.494997 3.844205 6.773015 2.723599 2.043564 46 H 4.209498 4.652276 5.472447 2.627843 5.186471 47 H 3.464346 4.390144 6.573536 3.944378 5.962191 48 H 4.611208 3.469287 4.882165 3.363073 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438607 0.000000 9 N 9.186722 11.276869 7.632929 0.000000 10 C 1.321749 1.358184 5.740543 9.962271 0.000000 11 C 2.203732 1.321983 5.672341 11.349282 2.086854 12 C 2.433713 3.603047 3.376427 10.050662 3.472779 13 C 3.299750 4.420380 2.971710 10.014503 4.295685 14 C 4.610605 5.902659 2.477978 10.052250 5.731836 15 C 5.742879 6.943045 3.172550 10.365107 6.790631 16 C 4.711602 6.433664 1.304840 8.894367 5.985064 17 C 6.028399 8.039331 2.306679 7.760709 7.344427 18 C 5.242655 7.370890 1.378628 6.862796 6.549255 19 C 8.252530 10.400556 6.487083 1.163107 9.112923 20 C 5.632520 7.872647 2.462875 5.393382 6.856330 21 C 6.543049 8.796583 3.732598 4.832375 7.721783 22 C 7.268859 9.520632 4.877818 3.510173 8.339921 23 C 7.197318 9.410072 5.090056 2.592275 8.176549 24 C 6.376948 8.549072 4.252048 3.511258 7.359435 25 C 5.543387 7.742718 2.871083 4.833950 6.659319 26 C 4.030755 4.384344 4.428573 11.349545 4.665386 27 C 4.406716 4.500233 5.184426 11.515266 4.793922 28 C 5.494121 5.080846 6.533954 12.828827 5.644475 29 C 6.186620 5.536348 7.209796 13.920864 6.317550 30 C 5.925616 5.438097 6.691542 13.794186 6.220013 31 C 4.916565 4.881686 5.366660 12.575043 5.443465 32 H 2.100892 2.150984 6.359928 9.665667 1.081882 33 H 3.232569 2.148952 6.167531 12.293745 3.146768 34 H 3.251694 5.040948 1.913834 8.166092 4.395270 35 H 5.086415 6.134387 3.322203 10.948506 6.145302 36 H 6.897828 8.927713 3.350617 7.717062 8.197419 37 H 6.908653 9.115422 4.073360 5.635861 8.110834 38 H 8.098118 10.329690 5.836082 3.492406 9.136813 39 H 6.639110 8.699401 4.891987 3.494773 7.502430 40 H 5.135349 7.229801 2.524962 5.648040 6.229160 41 H 4.196323 4.568200 4.926727 10.706395 4.597899 42 H 7.134995 6.263844 8.282897 14.922193 7.144140 43 H 6.722172 6.106749 7.453147 14.707889 6.988155 44 H 3.261301 3.957240 4.088077 10.981587 4.117854 45 H 2.521042 4.186617 2.766212 9.226156 3.749590 46 H 5.645378 6.978090 2.990748 9.638759 6.678423 47 H 6.640979 7.930866 3.470241 10.544980 7.750376 48 H 6.088558 6.954202 4.179709 11.327566 6.994550 11 12 13 14 15 11 C 0.000000 12 C 2.524351 0.000000 13 C 3.389975 1.554204 0.000000 14 C 4.798768 2.544346 1.566186 0.000000 15 C 5.899037 3.919039 2.563892 1.534444 0.000000 16 C 5.453219 2.969497 2.522786 1.504290 2.481298 17 C 7.213440 4.789391 4.818325 3.915602 4.672956 18 C 6.677300 4.387637 4.271199 3.671005 4.347090 19 C 10.386759 8.973206 8.930555 8.920802 9.263601 20 C 7.394477 5.368940 5.284207 4.933882 5.478605 21 C 8.381598 6.411699 6.529580 6.146627 6.769442 22 C 9.262760 7.492110 7.596446 7.344968 7.885384 23 C 9.267952 7.684042 7.631080 7.543971 7.934414 24 C 8.384617 6.840141 6.599871 6.599412 6.872805 25 C 7.406800 5.641345 5.344396 5.237351 5.562453 26 C 3.317704 2.518222 1.524997 2.537945 2.998287 27 C 3.744916 3.587160 2.534396 3.622874 3.664789 28 C 4.410821 4.728963 3.809607 4.770381 4.656375 29 C 4.714883 5.089184 4.354289 5.125956 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113919 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220731 6.635528 7.641395 33 H 1.081064 2.859772 3.596375 4.874741 5.922539 34 H 4.400240 2.662672 1.923719 2.474490 3.070486 35 H 4.910272 2.737404 2.169003 1.093445 2.154471 36 H 8.131224 5.747423 5.877626 4.951777 5.672064 37 H 8.621503 6.564196 6.821421 6.313048 7.047309 38 H 10.098407 8.352950 8.558060 8.275874 8.864010 39 H 8.636452 7.297511 6.941227 7.075233 7.214674 40 H 6.860281 5.154850 4.628411 4.613575 4.790868 41 H 4.034924 3.827193 2.725649 3.862786 3.817920 42 H 5.547696 6.137419 5.438167 6.176641 6.058327 43 H 5.021255 5.080635 4.701048 5.099615 5.348147 44 H 2.720708 1.091176 2.189482 2.813667 4.225344 45 H 3.300565 1.091317 2.177498 2.731684 4.177804 46 H 6.084865 4.226139 2.787407 2.170061 1.092424 47 H 6.849309 4.711355 3.515084 2.171648 1.093022 48 H 5.881824 4.241525 2.831127 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424850 23 C 6.327810 5.207079 4.270535 1.429168 2.801108 24 C 5.545174 4.944420 3.764593 2.452725 2.425172 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865325 6.248108 5.757349 10.294214 6.764967 27 C 4.872626 7.237432 6.552723 10.525260 7.368947 28 C 6.127442 8.530599 7.905711 11.859858 8.748802 29 C 6.579268 8.992418 8.554671 12.912226 9.548913 30 C 5.875055 8.223346 7.968248 12.734351 9.098614 31 C 4.533758 6.861608 6.616151 11.494363 7.770743 32 H 6.769887 7.943573 7.060170 8.909902 7.156943 33 H 5.732499 7.626436 7.224896 11.301372 8.089864 34 H 2.428739 4.179010 3.163881 7.102973 3.776773 35 H 2.119329 4.264046 4.332963 9.803490 5.702940 36 H 3.492002 1.080574 2.215789 6.607546 2.940497 37 H 4.829152 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187182 5.883429 4.634025 2.675917 3.408514 40 H 3.783603 4.034810 2.687434 4.592982 2.152348 41 H 4.888941 7.132974 6.272429 9.759369 6.901871 42 H 7.643448 10.059094 9.631009 13.929504 10.619069 43 H 6.521050 8.785499 8.671496 13.629896 9.876666 44 H 3.382588 5.142264 5.011097 9.887889 6.132703 45 H 2.554876 3.925600 3.539285 8.134931 4.485687 46 H 2.767096 4.797417 4.188662 8.574396 5.084876 47 H 2.690677 4.482421 4.395249 9.434645 5.581546 48 H 3.436327 5.707074 5.403618 10.242157 6.526665 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034268 7.925752 6.715113 27 C 8.701215 9.609101 9.364013 8.142008 7.057340 28 C 10.084498 10.992481 10.722796 9.478717 8.418524 29 C 10.848527 11.856186 11.712671 10.522988 9.381392 30 C 10.332886 11.440585 11.459997 10.364857 9.134191 31 C 8.979194 10.110782 10.191783 9.149175 7.886795 32 H 7.930568 8.381547 8.115137 7.353345 6.843878 33 H 9.104134 10.069944 10.132482 9.232151 8.174451 34 H 5.107210 6.002233 5.849502 4.732826 3.539562 35 H 6.804347 8.074399 8.403554 7.546452 6.171341 36 H 2.932298 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251594 9.044860 8.668647 7.394885 6.411522 42 H 11.925692 12.922293 12.749789 11.539444 10.419777 43 H 11.064785 12.224682 12.326939 11.277442 10.014079 44 H 7.097167 8.255961 8.569497 7.792921 6.556454 45 H 5.425943 6.527284 6.827106 6.108544 4.918096 46 H 6.441729 7.429058 7.308110 6.150837 4.920408 47 H 6.779230 7.935577 8.090690 7.125564 5.813463 48 H 7.832426 8.935374 8.935499 7.822535 6.540334 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787255 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635132 5.625535 6.449274 7.212590 7.220824 33 H 3.166516 3.691099 4.104849 4.099227 3.622120 34 H 3.196111 3.611472 4.996550 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302287 8.313674 9.601726 10.033010 9.219310 37 H 8.341459 9.146000 10.516514 11.167013 10.526909 38 H 10.057745 10.632966 12.018663 12.853053 12.391345 39 H 8.148514 8.179889 9.462102 10.598651 10.582433 40 H 5.896223 6.121883 7.460168 8.471820 8.316559 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993500 4.933703 4.991266 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638081 5.958385 5.404078 48 H 2.666552 3.192121 3.927102 4.233657 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481639 0.000000 33 H 3.117928 4.162706 0.000000 34 H 4.435404 5.026383 4.977375 0.000000 35 H 2.834331 7.123829 4.781302 3.478079 0.000000 36 H 7.859563 8.747147 8.548860 5.221560 5.207272 37 H 9.149655 8.385521 9.278752 5.635459 6.817826 38 H 11.045391 9.135775 10.909083 7.025665 8.942891 39 H 9.444215 7.408412 9.509032 5.021432 8.084459 40 H 7.128768 6.481459 7.589335 2.755674 5.630274 41 H 3.369568 5.286233 4.249609 3.171779 4.523269 42 H 3.390737 7.995241 4.866368 6.933456 6.065732 43 H 2.136404 8.009629 4.124311 6.557336 4.577998 44 H 2.810310 5.155507 2.679628 3.643632 2.559916 45 H 4.108171 4.599323 3.788099 2.557228 3.021671 46 H 4.247583 7.421938 6.262582 2.649835 3.062937 47 H 4.427274 8.598617 6.839969 3.879421 2.513094 48 H 3.063719 7.888852 5.746303 3.745150 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210010 8.807137 10.090444 7.331121 5.431309 42 H 11.095783 12.250105 13.924515 11.573582 9.489897 43 H 9.732361 11.175757 13.144300 11.547115 9.237945 44 H 6.033365 7.108779 9.063403 8.307985 6.114540 45 H 4.831143 5.527603 7.345619 6.680152 4.606839 46 H 5.808379 6.877578 8.454225 6.377370 4.041432 47 H 5.372534 6.965289 8.864668 7.544065 5.156764 48 H 6.703191 8.112411 9.924605 8.087640 5.702788 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478648 5.991549 4.535139 0.000000 45 H 4.566949 7.200988 6.087940 1.772104 0.000000 46 H 3.494726 6.392314 6.055866 4.767119 4.408842 47 H 4.896415 6.871725 5.983256 4.908313 4.823645 48 H 3.556904 5.129990 4.541117 4.415240 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2185955484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2612 2521. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000090 0.000000346 0.000000109 2 9 0.000000285 0.000000883 0.000000451 3 9 -0.000000151 0.000000607 0.000000004 4 8 0.000000072 0.000000207 -0.000000397 5 7 0.000000463 -0.000000030 0.000000333 6 7 0.000000504 -0.000000384 0.000000455 7 7 0.000000727 -0.000000302 0.000000579 8 7 -0.000000190 0.000000045 -0.000000382 9 7 -0.000000515 -0.000001741 -0.000001046 10 6 0.000000563 -0.000000557 0.000000431 11 6 0.000000649 -0.000000040 0.000000634 12 6 0.000000336 0.000000129 0.000000339 13 6 0.000000032 0.000000556 0.000000043 14 6 -0.000000188 0.000000145 0.000000064 15 6 -0.000000313 0.000000756 -0.000000101 16 6 -0.000000265 0.000000425 0.000000066 17 6 -0.000000187 0.000000159 -0.000000096 18 6 -0.000000051 -0.000000269 -0.000000157 19 6 -0.000000428 -0.000001514 -0.000000799 20 6 -0.000000146 -0.000000578 -0.000000397 21 6 -0.000000139 -0.000000704 -0.000000354 22 6 -0.000000052 -0.000001166 -0.000000575 23 6 -0.000000338 -0.000001186 -0.000000678 24 6 -0.000000442 -0.000000940 -0.000000539 25 6 -0.000000325 -0.000000691 -0.000000507 26 6 0.000000123 0.000000481 0.000000258 27 6 -0.000000071 0.000000447 0.000000143 28 6 -0.000000054 0.000000655 0.000000186 29 6 0.000000090 0.000000974 0.000000341 30 6 0.000000143 0.000001043 0.000000535 31 6 0.000000114 0.000000892 0.000000383 32 1 0.000000650 -0.000000780 0.000000387 33 1 0.000000667 0.000000233 0.000000674 34 1 -0.000000155 -0.000000332 0.000000237 35 1 0.000000015 0.000000659 0.000000241 36 1 -0.000000123 -0.000000110 -0.000000036 37 1 -0.000000096 -0.000000653 -0.000000220 38 1 -0.000000171 -0.000001227 -0.000000532 39 1 -0.000000504 -0.000001068 -0.000000787 40 1 -0.000000374 -0.000000490 -0.000000545 41 1 -0.000000146 0.000000229 -0.000000038 42 1 0.000000077 0.000001115 0.000000398 43 1 0.000000262 0.000001262 0.000000614 44 1 0.000000473 0.000000344 0.000000599 45 1 0.000000400 0.000000005 0.000000335 46 1 -0.000000483 0.000000492 -0.000000334 47 1 -0.000000468 0.000000802 -0.000000230 48 1 -0.000000361 0.000000872 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000063 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= -4.87D-11 DEPred=-1.38D-11 R= 3.52D+00 Trust test= 3.52D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00209 0.00280 0.00305 0.00394 0.00627 Eigenvalues --- 0.00804 0.00947 0.01219 0.01384 0.01618 Eigenvalues --- 0.01793 0.01881 0.02044 0.02066 0.02072 Eigenvalues --- 0.02128 0.02137 0.02173 0.02174 0.02179 Eigenvalues --- 0.02184 0.02202 0.02209 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02300 0.02416 Eigenvalues --- 0.02458 0.02490 0.03103 0.04516 0.04643 Eigenvalues --- 0.04850 0.05042 0.05434 0.05536 0.05607 Eigenvalues --- 0.05748 0.05881 0.06004 0.06603 0.07039 Eigenvalues --- 0.07365 0.08471 0.08565 0.09743 0.12682 Eigenvalues --- 0.15009 0.15464 0.15757 0.15878 0.15945 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16017 0.16040 0.16139 0.16850 0.18342 Eigenvalues --- 0.18988 0.19331 0.20638 0.22010 0.22046 Eigenvalues --- 0.22534 0.22908 0.23242 0.23383 0.23892 Eigenvalues --- 0.24073 0.24409 0.24660 0.24946 0.25000 Eigenvalues --- 0.25060 0.25343 0.25748 0.25809 0.26809 Eigenvalues --- 0.27550 0.28085 0.29222 0.29459 0.30766 Eigenvalues --- 0.31806 0.33388 0.34319 0.34461 0.34543 Eigenvalues --- 0.34582 0.34652 0.34725 0.34808 0.35330 Eigenvalues --- 0.35415 0.35450 0.35473 0.35490 0.35492 Eigenvalues --- 0.35670 0.35853 0.35962 0.36372 0.36570 Eigenvalues --- 0.39694 0.40069 0.41026 0.41717 0.42318 Eigenvalues --- 0.42897 0.43807 0.45364 0.45819 0.46628 Eigenvalues --- 0.46755 0.46779 0.46970 0.47501 0.47570 Eigenvalues --- 0.47928 0.48027 0.49684 0.51370 0.52120 Eigenvalues --- 0.52645 0.54064 0.54628 0.56842 0.59227 Eigenvalues --- 0.63075 0.67650 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.79129712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09495835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 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-0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 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 0.000025 0.000004 NO Predicted change in Energy=-1.422624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978170 6.697035 2 9 0 -1.998394 10.815042 2.790374 3 9 0 2.386532 9.352714 -0.045696 4 8 0 1.084104 8.429509 4.475446 5 7 0 1.111886 11.211061 5.092796 6 7 0 2.119629 10.938326 5.949370 7 7 0 2.690771 12.639397 4.570844 8 7 0 -0.488454 7.380329 6.491854 9 7 0 3.765263 4.201932 11.975036 10 6 0 3.039190 11.819602 5.596128 11 6 0 1.470177 12.222802 4.280608 12 6 0 -0.110300 10.438750 5.112235 13 6 0 -0.053784 9.196368 4.180117 14 6 0 -1.351950 8.342821 4.378005 15 6 0 -1.367112 7.117284 3.454779 16 6 0 -1.474114 7.894580 5.808754 17 6 0 -2.183385 7.277728 8.053087 18 6 0 -0.863485 7.031229 7.771736 19 6 0 2.981019 4.684200 11.264264 20 6 0 0.124249 6.435523 8.682217 21 6 0 -0.110094 6.365454 10.063855 22 6 0 0.820322 5.789938 10.913495 23 6 0 2.016640 5.276176 10.391305 24 6 0 2.266351 5.347905 9.013797 25 6 0 1.326211 5.922811 8.172843 26 6 0 0.068954 9.647073 2.728423 27 6 0 1.185571 9.288432 1.971343 28 6 0 1.298755 9.714392 0.656569 29 6 0 0.333103 10.497238 0.042741 30 6 0 -0.785513 10.862267 0.785314 31 6 0 -0.896473 10.436322 2.099193 32 1 0 3.993505 11.875788 6.102679 33 1 0 0.819222 12.621155 3.514924 34 1 0 0.904851 7.986688 5.328331 35 1 0 -2.211280 8.976494 4.142140 36 1 0 -2.733584 7.069871 8.959574 37 1 0 -1.020160 6.779469 10.485422 38 1 0 0.631319 5.743119 11.980530 39 1 0 3.191617 4.950933 8.610016 40 1 0 1.514966 5.971742 7.106331 41 1 0 1.959747 8.677228 2.417918 42 1 0 0.455427 10.811353 -0.987686 43 1 0 -1.573378 11.472717 0.357955 44 1 0 -0.940692 11.088949 4.832318 45 1 0 -0.255080 10.114675 6.144217 46 1 0 -0.485825 6.497252 3.634455 47 1 0 -2.261079 6.515261 3.636681 48 1 0 -1.369398 7.424945 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923878 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640698 4.246414 4.794721 0.000000 5 N 5.444984 3.889964 5.610907 2.849373 0.000000 6 N 5.931026 5.191586 6.206950 3.088516 1.350426 7 N 7.631370 5.337285 5.675147 4.507065 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016922 10.175143 10 C 7.212584 5.853088 6.192066 4.070752 2.082826 11 C 6.597624 4.029090 5.272003 3.817864 1.345972 12 C 4.088586 3.016211 5.832486 2.422633 1.445885 13 C 4.036739 2.886694 4.882324 1.403595 2.500152 14 C 2.848415 3.008378 5.879223 2.439543 3.848145 15 C 3.715811 3.809641 5.598243 2.961782 5.058414 16 C 1.737637 4.232563 7.162774 2.933998 4.266034 17 C 1.714858 6.343734 9.527854 4.980221 5.923955 18 C 2.543405 6.357611 8.778618 4.076005 5.343202 19 C 8.189469 11.583980 12.250047 7.982085 9.174998 20 C 3.983144 7.641964 9.476519 4.753339 6.055175 21 C 4.699786 8.733157 10.833277 6.075916 7.048729 22 C 6.074299 9.959012 11.629714 6.963145 7.959530 23 C 6.765145 10.226127 11.210976 6.768347 8.007224 24 C 6.297210 9.317115 9.905925 5.611650 7.147282 25 C 4.981844 7.997368 8.968439 4.473578 6.123579 26 C 5.266996 2.375272 3.626783 2.359042 3.020600 27 C 6.424788 3.624773 2.348380 2.649259 3.666797 28 C 7.594936 4.078694 1.344339 4.034950 4.685622 29 C 7.842460 3.617508 2.352515 4.948573 5.159371 30 C 6.929468 2.343837 3.609875 4.799047 4.719765 31 C 5.609129 1.354766 4.068523 3.687352 3.687193 32 H 7.998021 6.928159 6.837454 4.794720 3.124972 33 H 6.782701 3.424321 5.081061 4.308440 2.136281 34 H 4.104968 4.782221 5.739476 0.977566 3.239587 35 H 2.844740 2.291910 6.230520 3.357058 4.115881 36 H 2.449027 7.254367 10.607632 6.044068 6.847560 37 H 4.424021 8.743944 11.363608 6.578022 7.298291 38 H 6.770949 10.821218 12.678330 7.984234 8.807395 39 H 7.122508 9.756650 9.743982 5.799721 7.475648 40 H 4.925973 7.377584 7.958775 3.625992 5.627368 41 H 6.561607 4.513961 2.589946 2.249786 3.780761 42 H 8.875956 4.504995 2.596948 5.992848 6.128863 43 H 7.371091 2.555354 4.509793 5.768627 5.449571 44 H 4.153646 2.315878 6.154669 3.361514 2.072641 45 H 3.495003 3.844206 6.773015 2.723600 2.043562 46 H 4.209494 4.652274 5.472441 2.627843 5.186467 47 H 3.464342 4.390143 6.573533 3.944379 5.962190 48 H 4.611206 3.469283 4.882162 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444741 6.438598 0.000000 9 N 9.186717 11.276853 7.632929 0.000000 10 C 1.321749 1.358184 5.740534 9.962257 0.000000 11 C 2.203732 1.321983 5.672335 11.349273 2.086855 12 C 2.433712 3.603048 3.376431 10.050668 3.472778 13 C 3.299757 4.420373 2.971710 10.014503 4.295687 14 C 4.610607 5.902656 2.477978 10.052249 5.731835 15 C 5.742884 6.943036 3.172548 10.365102 6.790631 16 C 4.711598 6.433660 1.304840 8.894367 5.985058 17 C 6.028394 8.039335 2.306679 7.760710 7.344423 18 C 5.242651 7.370887 1.378628 6.862796 6.549248 19 C 8.252525 10.400542 6.487083 1.163107 9.112909 20 C 5.632516 7.872641 2.462875 5.393382 6.856321 21 C 6.543073 8.796612 3.732602 4.832374 7.721808 22 C 7.268881 9.520656 4.877821 3.510173 8.339941 23 C 7.197314 9.410060 5.090056 2.592275 8.176537 24 C 6.376915 8.549024 4.252045 3.511258 7.359389 25 C 5.543351 7.742671 2.871079 4.833950 6.659272 26 C 4.030769 4.384340 4.428572 11.349543 4.665395 27 C 4.406735 4.500222 5.184422 11.515258 4.793932 28 C 5.494142 5.080838 6.533951 12.828818 5.644490 29 C 6.186639 5.536349 7.209795 13.920858 6.317568 30 C 5.925632 5.438105 6.691542 13.794184 6.220030 31 C 4.916579 4.881692 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359918 9.665647 1.081882 33 H 3.232569 2.148952 6.167526 12.293737 3.146768 34 H 3.251698 5.040932 1.913832 8.166090 4.395264 35 H 5.086417 6.134391 3.322203 10.948506 6.145305 36 H 6.897822 8.927721 3.350617 7.717066 8.197416 37 H 6.908699 9.115481 4.073368 5.635860 8.110885 38 H 8.098156 10.329735 5.836086 3.492405 9.136853 39 H 6.639056 8.699323 4.891982 3.494773 7.502358 40 H 5.135283 7.229719 2.524954 5.648040 6.229081 41 H 4.196342 4.568181 4.926722 10.706385 4.597905 42 H 7.135015 6.263846 8.282895 14.922186 7.144158 43 H 6.722187 6.106762 7.453148 14.707888 6.988173 44 H 3.261297 3.957245 4.088085 10.981596 4.117854 45 H 2.521034 4.186617 2.766218 9.226166 3.749586 46 H 5.645384 6.978075 2.990746 9.638752 6.678420 47 H 6.640982 7.930859 3.470239 10.544973 7.750375 48 H 6.088566 6.954194 4.179708 11.327560 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566185 0.000000 15 C 5.899027 3.919040 2.563891 1.534444 0.000000 16 C 5.453218 2.969500 2.522786 1.504290 2.481298 17 C 7.213450 4.789400 4.818327 3.915602 4.672952 18 C 6.677303 4.387645 4.271201 3.671005 4.347086 19 C 10.386751 8.973213 8.930555 8.920801 9.263595 20 C 7.394477 5.368949 5.284209 4.933882 5.478601 21 C 8.381630 6.411730 6.529595 6.146631 6.769433 22 C 9.262787 7.492137 7.596459 7.344971 7.885376 23 C 9.267947 7.684050 7.631082 7.543970 7.934409 24 C 8.384580 6.840128 6.599860 6.599408 6.872804 25 C 7.406761 5.641329 5.344382 5.237346 5.562453 26 C 3.317692 2.518222 1.524997 2.537945 2.998285 27 C 3.744894 3.587159 2.534395 3.622873 3.664786 28 C 4.410801 4.728963 3.809607 4.770380 4.656372 29 C 4.714873 5.089184 4.354289 5.125956 5.094784 30 C 4.376788 4.399718 3.851667 4.424464 4.635644 31 C 3.681184 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859773 3.596357 4.874734 5.922522 34 H 4.400224 2.662674 1.923720 2.474489 3.070485 35 H 4.910276 2.737406 2.169003 1.093445 2.154471 36 H 8.131237 5.747433 5.877629 4.951776 5.672059 37 H 8.621564 6.564245 6.821448 6.313057 7.047300 38 H 10.098453 8.352989 8.558079 8.275880 8.863999 39 H 8.636388 7.297483 6.941206 7.075225 7.214676 40 H 6.860209 5.154810 4.628381 4.613565 4.790874 41 H 4.034897 3.827192 2.725648 3.862784 3.817917 42 H 5.547687 6.137419 5.438167 6.176641 6.058324 43 H 5.021261 5.080636 4.701048 5.099616 5.348146 44 H 2.720716 1.091175 2.189483 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226140 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515083 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774475 2.452409 2.424850 23 C 6.327810 5.207080 4.270536 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248110 5.757350 10.294213 6.764967 27 C 4.872625 7.237431 6.552720 10.525254 7.368943 28 C 6.127441 8.530599 7.905709 11.859850 8.748799 29 C 6.579268 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223350 7.968250 12.734350 9.098616 31 C 4.533759 6.861612 6.616154 11.494364 7.770745 32 H 6.769879 7.943564 7.060159 8.909883 7.156930 33 H 5.732500 7.626453 7.224902 11.301366 8.089867 34 H 2.428737 4.179009 3.163880 7.102971 3.776772 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132971 6.272424 9.759360 6.901865 42 H 7.643447 10.059096 9.631008 13.929497 10.619067 43 H 6.521053 8.785505 8.671499 13.629896 9.876670 44 H 3.382596 5.142280 5.011110 9.887900 6.132716 45 H 2.554878 3.925610 3.539295 8.134942 4.485699 46 H 2.767096 4.797412 4.188657 8.574389 5.084870 47 H 2.690676 4.482414 4.395244 9.434639 5.581540 48 H 3.436327 5.707071 5.403615 10.242151 6.526661 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925738 6.715098 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992487 10.722789 9.478698 8.418504 29 C 10.848539 11.856194 11.712667 10.522971 9.381376 30 C 10.332901 11.440597 11.459997 10.364844 9.134177 31 C 8.979210 10.110796 10.191784 9.149164 7.886783 32 H 7.930588 8.381563 8.115120 7.353293 6.843827 33 H 9.104170 10.069974 10.132479 9.232115 8.174415 34 H 5.107220 6.002242 5.849500 4.732813 3.539545 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251600 9.044864 8.668638 7.394864 6.411501 42 H 11.925703 12.922301 12.749784 11.539426 10.419760 43 H 11.064801 12.224696 12.326940 11.277430 10.014068 44 H 7.097202 8.255992 8.569509 7.792912 6.556443 45 H 5.425978 6.527315 6.827118 6.108535 4.918082 46 H 6.441718 7.429046 7.308103 6.150836 4.920409 47 H 6.779214 7.935562 8.090684 7.125568 5.813468 48 H 7.832419 8.935367 8.935494 7.822533 6.540332 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787255 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449297 7.212614 7.220845 33 H 3.166488 3.691055 4.104804 4.099194 3.622103 34 H 3.196111 3.611469 4.996547 5.879390 5.636070 35 H 2.765454 4.043298 5.001404 5.058816 4.105755 36 H 7.302289 8.313673 9.601726 10.033012 9.219315 37 H 8.341484 9.146020 10.516534 11.167037 10.526936 38 H 10.057763 10.632979 12.018676 12.853069 12.391365 39 H 8.148490 8.179859 9.462071 10.598622 10.582409 40 H 5.896193 6.121849 7.460135 8.471790 8.316531 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324162 3.653792 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435404 5.026380 4.977354 0.000000 35 H 2.834334 7.123831 4.781307 3.478079 0.000000 36 H 7.859568 8.747137 8.548883 5.221559 5.207272 37 H 9.149684 8.385567 9.278818 5.635479 6.817838 38 H 11.045412 9.135811 10.909132 7.025679 8.942899 39 H 9.444193 7.408331 9.508970 5.021410 8.084451 40 H 7.128741 6.481376 7.589266 2.755637 5.630264 41 H 3.369568 5.286249 4.249562 3.171775 4.523269 42 H 3.390737 7.995267 4.866336 6.933454 6.065735 43 H 2.136404 8.009651 4.124306 6.557336 4.578002 44 H 2.810311 5.155505 2.679642 3.643635 2.559922 45 H 4.108171 4.599317 3.788106 2.557232 3.021670 46 H 4.247581 7.421939 6.262557 2.649833 3.062936 47 H 4.427273 8.598617 6.839957 3.879419 2.513093 48 H 3.063717 7.888859 5.746281 3.745149 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090454 7.331088 5.431271 42 H 11.095785 12.250128 13.924530 11.573553 9.489867 43 H 9.732367 11.175787 13.144323 11.547092 9.237920 44 H 6.033381 7.108834 9.063446 8.307961 6.114507 45 H 4.831154 5.527658 7.345662 6.680128 4.606802 46 H 5.808373 6.877565 8.454211 6.377372 4.041441 47 H 5.372527 6.965267 8.864648 7.544075 5.156782 48 H 6.703187 8.112405 9.924597 8.087639 5.702790 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566949 7.200988 6.087940 1.772104 0.000000 46 H 3.494721 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871723 5.983255 4.908318 4.823645 48 H 3.556902 5.129987 4.541113 4.415242 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188279064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000031 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1350 735. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000019 0.000000363 0.000000276 2 9 0.000000331 0.000000877 0.000000558 3 9 -0.000000189 0.000000627 0.000000044 4 8 0.000000071 0.000000084 -0.000000246 5 7 0.000000399 -0.000000063 0.000000304 6 7 0.000000628 -0.000000440 0.000000552 7 7 0.000000593 -0.000000318 0.000000571 8 7 0.000000094 -0.000000164 0.000000034 9 7 -0.000000403 -0.000001839 -0.000000920 10 6 0.000000541 -0.000000573 0.000000346 11 6 0.000000756 0.000000116 0.000000670 12 6 0.000000392 -0.000000010 0.000000248 13 6 0.000000203 0.000000503 0.000000188 14 6 0.000000014 0.000000335 -0.000000018 15 6 -0.000000377 0.000000678 -0.000000132 16 6 -0.000000514 0.000000348 -0.000000169 17 6 0.000000050 0.000000061 -0.000000293 18 6 -0.000000368 -0.000000288 0.000000139 19 6 -0.000000456 -0.000001453 -0.000000888 20 6 -0.000000233 -0.000000458 -0.000000349 21 6 -0.000000176 -0.000000709 -0.000000546 22 6 -0.000000140 -0.000001047 -0.000000546 23 6 -0.000000345 -0.000001205 -0.000000588 24 6 -0.000000456 -0.000000994 -0.000000738 25 6 -0.000000337 -0.000000669 -0.000000451 26 6 0.000000068 0.000000500 0.000000202 27 6 0.000000124 0.000000423 -0.000000075 28 6 -0.000000117 0.000000682 0.000000185 29 6 0.000000137 0.000000957 0.000000357 30 6 0.000000247 0.000001029 0.000000403 31 6 -0.000000103 0.000000946 0.000000380 32 1 0.000000646 -0.000000793 0.000000386 33 1 0.000000653 0.000000255 0.000000712 34 1 -0.000000249 -0.000000190 0.000000149 35 1 -0.000000003 0.000000795 0.000000192 36 1 0.000000010 -0.000000050 -0.000000170 37 1 -0.000000009 -0.000000624 -0.000000235 38 1 -0.000000146 -0.000001199 -0.000000503 39 1 -0.000000496 -0.000001114 -0.000000779 40 1 -0.000000389 -0.000000547 -0.000000536 41 1 -0.000000185 0.000000265 -0.000000042 42 1 0.000000073 0.000001115 0.000000423 43 1 0.000000253 0.000001261 0.000000643 44 1 0.000000379 0.000000366 0.000000505 45 1 0.000000324 -0.000000010 0.000000394 46 1 -0.000000451 0.000000491 -0.000000308 47 1 -0.000000492 0.000000792 -0.000000216 48 1 -0.000000369 0.000000886 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000067 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= 1.96D-11 DEPred=-1.42D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00269 0.00304 0.00398 0.00558 Eigenvalues --- 0.00812 0.00950 0.01270 0.01360 0.01620 Eigenvalues --- 0.01793 0.01886 0.02046 0.02066 0.02072 Eigenvalues --- 0.02128 0.02139 0.02172 0.02177 0.02178 Eigenvalues --- 0.02184 0.02202 0.02210 0.02212 0.02229 Eigenvalues --- 0.02235 0.02254 0.02259 0.02304 0.02421 Eigenvalues --- 0.02458 0.02492 0.03094 0.04535 0.04638 Eigenvalues --- 0.04846 0.05053 0.05424 0.05543 0.05600 Eigenvalues --- 0.05684 0.05957 0.06058 0.06609 0.07035 Eigenvalues --- 0.07367 0.08474 0.08603 0.09745 0.12656 Eigenvalues --- 0.14957 0.15467 0.15780 0.15923 0.15954 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16018 0.16042 0.16127 0.16841 0.18419 Eigenvalues --- 0.19027 0.19468 0.20644 0.22029 0.22110 Eigenvalues --- 0.22693 0.22905 0.23257 0.23379 0.23890 Eigenvalues --- 0.24096 0.24458 0.24685 0.24941 0.24996 Eigenvalues --- 0.25058 0.25427 0.25771 0.25801 0.26751 Eigenvalues --- 0.27532 0.28110 0.29182 0.29445 0.30759 Eigenvalues --- 0.31872 0.33469 0.34345 0.34459 0.34549 Eigenvalues --- 0.34612 0.34668 0.34732 0.34809 0.35330 Eigenvalues --- 0.35414 0.35451 0.35474 0.35490 0.35492 Eigenvalues --- 0.35670 0.35848 0.35973 0.36383 0.36745 Eigenvalues --- 0.39653 0.40132 0.40978 0.41713 0.42322 Eigenvalues --- 0.42875 0.43962 0.45354 0.45735 0.46607 Eigenvalues --- 0.46754 0.46823 0.47088 0.47453 0.47564 Eigenvalues --- 0.47949 0.48045 0.49301 0.51404 0.52152 Eigenvalues --- 0.52753 0.54010 0.54820 0.57059 0.59177 Eigenvalues --- 0.62743 0.67822 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.40701237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08969469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 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D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.972326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965197 7.978179 6.697034 2 9 0 -1.998393 10.815033 2.790376 3 9 0 2.386543 9.352735 -0.045694 4 8 0 1.084111 8.429507 4.475446 5 7 0 1.111875 11.211065 5.092797 6 7 0 2.119628 10.938330 5.949360 7 7 0 2.690737 12.639429 4.570855 8 7 0 -0.488450 7.380316 6.491849 9 7 0 3.765250 4.201912 11.975039 10 6 0 3.039174 11.819623 5.596123 11 6 0 1.470146 12.222823 4.280623 12 6 0 -0.110304 10.438741 5.112237 13 6 0 -0.053779 9.196362 4.180116 14 6 0 -1.351942 8.342810 4.377999 15 6 0 -1.367096 7.117272 3.454774 16 6 0 -1.474109 7.894571 5.808748 17 6 0 -2.183378 7.277740 8.053088 18 6 0 -0.863480 7.031228 7.771733 19 6 0 2.981010 4.684185 11.264266 20 6 0 0.124250 6.435520 8.682216 21 6 0 -0.110068 6.365507 10.063861 22 6 0 0.820345 5.789987 10.913502 23 6 0 2.016634 5.276166 10.391306 24 6 0 2.266321 5.347838 9.013790 25 6 0 1.326185 5.922749 8.172836 26 6 0 0.068960 9.647073 2.728423 27 6 0 1.185579 9.288440 1.971344 28 6 0 1.298763 9.714405 0.656571 29 6 0 0.333108 10.497248 0.042744 30 6 0 -0.785511 10.862269 0.785317 31 6 0 -0.896470 10.436320 2.099194 32 1 0 3.993493 11.875813 6.102667 33 1 0 0.819180 12.621179 3.514950 34 1 0 0.904856 7.986683 5.328329 35 1 0 -2.211274 8.976479 4.142130 36 1 0 -2.733574 7.069891 8.959578 37 1 0 -1.020110 6.779571 10.485431 38 1 0 0.631362 5.743213 11.980542 39 1 0 3.191565 4.950820 8.610005 40 1 0 1.514920 5.971639 7.106318 41 1 0 1.959757 8.677238 2.417917 42 1 0 0.455432 10.811367 -0.987681 43 1 0 -1.573378 11.472717 0.357959 44 1 0 -0.940702 11.088933 4.832322 45 1 0 -0.255079 10.114662 6.144218 46 1 0 -0.485808 6.497242 3.634454 47 1 0 -2.261063 6.515247 3.636671 48 1 0 -1.369378 7.424932 2.406276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640695 4.246413 4.794724 0.000000 5 N 5.444965 3.889956 5.610905 2.849379 0.000000 6 N 5.931016 5.191578 6.206933 3.088512 1.350426 7 N 7.631349 5.337272 5.675157 4.507082 2.192134 8 N 2.556133 5.270495 7.409149 2.763989 4.380985 9 N 9.349677 12.700827 13.150279 9.016927 10.175160 10 C 7.212571 5.853076 6.192056 4.070758 2.082825 11 C 6.597599 4.029078 5.272021 3.817882 1.345972 12 C 4.088565 3.016209 5.832487 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403595 2.500153 14 C 2.848416 3.008377 5.879224 2.439542 3.848145 15 C 3.715823 3.809645 5.598248 2.961782 5.058415 16 C 1.737637 4.232558 7.162777 2.933998 4.266033 17 C 1.714858 6.343721 9.527856 4.980218 5.923939 18 C 2.543405 6.357604 8.778623 4.076004 5.343198 19 C 8.189468 11.583979 12.250059 7.982089 9.175013 20 C 3.983144 7.641959 9.476525 4.753340 6.055177 21 C 4.699787 8.733135 10.833268 6.075899 7.048692 22 C 6.074299 9.958993 11.629709 6.963132 7.959502 23 C 6.765144 10.226125 11.210987 6.768350 8.007235 24 C 6.297208 9.317129 9.905953 5.611673 7.147333 25 C 4.981841 7.997383 8.968466 4.473603 6.123630 26 C 5.266990 2.375272 3.626783 2.359044 3.020598 27 C 6.424786 3.624773 2.348380 2.649262 3.666796 28 C 7.594934 4.078694 1.344339 4.034952 4.685619 29 C 7.842455 3.617508 2.352515 4.948576 5.159365 30 C 6.929459 2.343838 3.609875 4.799049 4.719758 31 C 5.609119 1.354766 4.068523 3.687353 3.687186 32 H 7.998012 6.928148 6.837437 4.794724 3.124972 33 H 6.782670 3.424308 5.081096 4.308463 2.136281 34 H 4.104965 4.782220 5.739479 0.977566 3.239595 35 H 2.844739 2.291907 6.230518 3.357058 4.115879 36 H 2.449028 7.254353 10.607634 6.044065 6.847539 37 H 4.424023 8.743904 11.363584 6.577990 7.298219 38 H 6.770951 10.821189 12.678315 7.984212 8.807346 39 H 7.122505 9.756677 9.744026 5.799759 7.475730 40 H 4.925969 7.377615 7.958820 3.626045 5.627460 41 H 6.561608 4.513962 2.589946 2.249789 3.780763 42 H 8.875951 4.504996 2.596948 5.992850 6.128857 43 H 7.371080 2.555355 4.509793 5.768628 5.449563 44 H 4.153615 2.315875 6.154672 3.361514 2.072640 45 H 3.494983 3.844206 6.773014 2.723597 2.043563 46 H 4.209505 4.652279 5.472452 2.627844 5.186471 47 H 3.464360 4.390145 6.573537 3.944379 5.962191 48 H 4.611216 3.469290 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438612 0.000000 9 N 9.186741 11.276889 7.632928 0.000000 10 C 1.321749 1.358184 5.740549 9.962293 0.000000 11 C 2.203732 1.321983 5.672345 11.349298 2.086854 12 C 2.433713 3.603048 3.376431 10.050672 3.472779 13 C 3.299753 4.420379 2.971712 10.014507 4.295687 14 C 4.610607 5.902659 2.477978 10.052249 5.731837 15 C 5.742881 6.943045 3.172544 10.365097 6.790633 16 C 4.711601 6.433662 1.304840 8.894367 5.985063 17 C 6.028387 8.039319 2.306679 7.760708 7.344415 18 C 5.242654 7.370889 1.378628 6.862795 6.549253 19 C 8.252547 10.400573 6.487083 1.163107 9.112942 20 C 5.632525 7.872652 2.462875 5.393382 6.856335 21 C 6.543040 8.796575 3.732597 4.832374 7.721774 22 C 7.268856 9.520630 4.877818 3.510173 8.339918 23 C 7.197333 9.410086 5.090055 2.592275 8.176565 24 C 6.376978 8.549100 4.252049 3.511258 7.359467 25 C 5.543414 7.742742 2.871083 4.833950 6.659347 26 C 4.030759 4.384343 4.428574 11.349548 4.665389 27 C 4.406722 4.500232 5.184427 11.515268 4.793926 28 C 5.494126 5.080844 6.533955 12.828829 5.644479 29 C 6.186624 5.536347 7.209797 13.920866 6.317554 30 C 5.925618 5.438096 6.691543 13.794190 6.220016 31 C 4.916568 4.881686 5.366662 12.575047 5.443468 32 H 2.100892 2.150984 6.359935 9.665692 1.081882 33 H 3.232569 2.148952 6.167534 12.293759 3.146768 34 H 3.251702 5.040951 1.913834 8.166095 4.395277 35 H 5.086417 6.134388 3.322204 10.948507 6.145304 36 H 6.897811 8.927698 3.350616 7.717061 8.197402 37 H 6.908630 9.115401 4.073359 5.635861 8.110811 38 H 8.098107 10.329681 5.836081 3.492405 9.136801 39 H 6.639153 8.699441 4.891988 3.494772 7.502477 40 H 5.135391 7.229837 2.524963 5.648040 6.229202 41 H 4.196330 4.568198 4.926728 10.706397 4.597904 42 H 7.134998 6.263842 8.282898 14.922195 7.144143 43 H 6.722174 6.106749 7.453148 14.707893 6.988157 44 H 3.261300 3.957241 4.088081 10.981596 4.117854 45 H 2.521038 4.186616 2.766217 9.226166 3.749588 46 H 5.645382 6.978090 2.990741 9.638745 6.678427 47 H 6.640982 7.930865 3.470236 10.544968 7.750378 48 H 6.088560 6.954201 4.179704 11.327555 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389972 1.554204 0.000000 14 C 4.798767 2.544347 1.566186 0.000000 15 C 5.899036 3.919039 2.563892 1.534444 0.000000 16 C 5.453217 2.969495 2.522785 1.504290 2.481299 17 C 7.213430 4.789381 4.818321 3.915602 4.672961 18 C 6.677299 4.387635 4.271199 3.671005 4.347088 19 C 10.386773 8.973216 8.930558 8.920801 9.263591 20 C 7.394481 5.368943 5.284208 4.933882 5.478600 21 C 8.381592 6.411694 6.529576 6.146626 6.769439 22 C 9.262759 7.492109 7.596445 7.344967 7.885380 23 C 9.267964 7.684050 7.631084 7.543970 7.934405 24 C 8.384640 6.840158 6.599879 6.599412 6.872793 25 C 7.406820 5.641361 5.344404 5.237351 5.562442 26 C 3.317700 2.518222 1.524997 2.537945 2.998288 27 C 3.744910 3.587160 2.534396 3.622874 3.664790 28 C 4.410815 4.728963 3.809607 4.770381 4.656376 29 C 4.714879 5.089184 4.354289 5.125957 5.094789 30 C 4.376786 4.399717 3.851667 4.424464 4.635649 31 C 3.681182 3.113919 2.564734 3.127809 3.615959 32 H 3.131700 4.459515 5.220734 6.635531 7.641398 33 H 1.081064 2.859773 3.596370 4.874738 5.922535 34 H 4.400242 2.662674 1.923720 2.474488 3.070480 35 H 4.910273 2.737406 2.169003 1.093445 2.154471 36 H 8.131211 5.747411 5.877622 4.951777 5.672070 37 H 8.621486 6.564182 6.821413 6.313046 7.047310 38 H 10.098400 8.352944 8.558056 8.275873 8.864006 39 H 8.636485 7.297534 6.941239 7.075233 7.214660 40 H 6.860311 5.154873 4.628425 4.613575 4.790853 41 H 4.034919 3.827193 2.725649 3.862786 3.817921 42 H 5.547691 6.137419 5.438167 6.176641 6.058329 43 H 5.021253 5.080635 4.701048 5.099615 5.348150 44 H 2.720711 1.091176 2.189482 2.813667 4.225345 45 H 3.300566 1.091317 2.177498 2.731685 4.177804 46 H 6.084864 4.226140 2.787408 2.170061 1.092424 47 H 6.849308 4.711355 3.515084 2.171647 1.093022 48 H 5.881822 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270535 1.429168 2.801108 24 C 5.545174 4.944419 3.764593 2.452725 2.425172 25 C 4.161567 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757349 10.294217 6.764968 27 C 4.872627 7.237430 6.552723 10.525262 7.368948 28 C 6.127442 8.530598 7.905711 11.859859 8.748803 29 C 6.579268 8.992416 8.554671 12.912229 9.548913 30 C 5.875054 8.223343 7.968247 12.734354 9.098615 31 C 4.533757 6.861604 6.616150 11.494366 7.770744 32 H 6.769886 7.943560 7.060168 8.909924 7.156948 33 H 5.732496 7.626427 7.224895 11.301385 8.089868 34 H 2.428737 4.179007 3.163879 7.102976 3.776773 35 H 2.119329 4.264046 4.332963 9.803490 5.702941 36 H 3.492001 1.080574 2.215789 6.607545 2.940496 37 H 4.829151 2.741834 2.729838 4.583250 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187182 5.883427 4.634025 2.675917 3.408514 40 H 3.783603 4.034808 2.687433 4.592982 2.152348 41 H 4.888941 7.132974 6.272429 9.759371 6.901872 42 H 7.643447 10.059093 9.631009 13.929506 10.619070 43 H 6.521050 8.785496 8.671495 13.629899 9.876667 44 H 3.382585 5.142253 5.011095 9.887898 6.132705 45 H 2.554874 3.925588 3.539283 8.134940 4.485690 46 H 2.767096 4.797420 4.188658 8.574383 5.084868 47 H 2.690678 4.482429 4.395249 9.434634 5.581541 48 H 3.436327 5.707078 5.403616 10.242146 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079494 9.034271 7.925759 6.715120 27 C 8.701211 9.609098 9.364014 8.142015 7.057347 28 C 10.084494 10.992478 10.722797 9.478723 8.418529 29 C 10.848524 11.856183 11.712673 10.522994 9.381398 30 C 10.332883 11.440583 11.460000 10.364864 9.134197 31 C 8.979191 10.110781 10.191786 9.149182 7.886802 32 H 7.930558 8.381544 8.115155 7.353381 6.843909 33 H 9.104130 10.069943 10.132492 9.232170 8.174468 34 H 5.107205 6.002231 5.849504 4.732834 3.539571 35 H 6.804347 8.074399 8.403555 7.546454 6.171343 36 H 2.932300 4.252801 5.275583 5.288417 4.291450 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044857 8.668648 7.394892 6.411529 42 H 11.925689 12.922290 12.749791 11.539450 10.419782 43 H 11.064782 12.224680 12.326942 11.277448 10.014085 44 H 7.097162 8.255959 8.569505 7.792936 6.556468 45 H 5.425937 6.527282 6.827114 6.108561 4.918111 46 H 6.441724 7.429050 7.308098 6.150821 4.920393 47 H 6.779230 7.935574 8.090680 7.125549 5.813449 48 H 7.832423 8.935369 8.935490 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635137 5.625541 6.449280 7.212595 7.220828 33 H 3.166507 3.691087 4.104835 4.099215 3.622111 34 H 3.196111 3.611472 4.996549 5.879391 5.636071 35 H 2.765452 4.043296 5.001401 5.058812 4.105751 36 H 7.302284 8.313672 9.601725 10.033007 9.219307 37 H 8.341451 9.145992 10.516506 11.167006 10.526902 38 H 10.057740 10.632961 12.018657 12.853048 12.391341 39 H 8.148525 8.179899 9.462111 10.598660 10.582443 40 H 5.896235 6.121895 7.460178 8.471830 8.316568 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993501 4.933704 4.991267 4.056317 45 H 3.462846 4.491217 5.717421 6.141688 5.436736 46 H 3.324168 3.653800 4.733140 5.437927 5.221194 47 H 4.007774 4.726865 5.638082 5.958386 5.404080 48 H 2.666553 3.192121 3.927102 4.233659 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481642 0.000000 33 H 3.117921 4.162706 0.000000 34 H 4.435404 5.026392 4.977373 0.000000 35 H 2.834330 7.123831 4.781301 3.478078 0.000000 36 H 7.859558 8.747128 8.548850 5.221556 5.207272 37 H 9.149648 8.385494 9.278738 5.635451 6.817825 38 H 11.045387 9.135761 10.909077 7.025660 8.942891 39 H 9.444226 7.408466 9.509060 5.021444 8.084461 40 H 7.128778 6.481506 7.589359 2.755690 5.630275 41 H 3.369568 5.286241 4.249597 3.171779 4.523268 42 H 3.390737 7.995246 4.866356 6.933456 6.065731 43 H 2.136404 8.009632 4.124304 6.557336 4.577998 44 H 2.810312 5.155506 2.679633 3.643633 2.559917 45 H 4.108171 4.599320 3.788102 2.557229 3.021674 46 H 4.247587 7.421943 6.262578 2.649829 3.062937 47 H 4.427275 8.598620 6.839965 3.879416 2.513092 48 H 3.063722 7.888855 5.746297 3.745143 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312677 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302375 4.959814 4.306164 0.000000 40 H 4.763447 4.300876 4.958923 2.472707 0.000000 41 H 8.210009 8.807129 10.090438 7.331132 5.431322 42 H 11.095781 12.250098 13.924510 11.573591 9.489906 43 H 9.732357 11.175751 13.144297 11.547124 9.237954 44 H 6.033351 7.108765 9.063397 8.308006 6.114560 45 H 4.831130 5.527588 7.345613 6.680174 4.606862 46 H 5.808383 6.877577 8.454219 6.377350 4.041412 47 H 5.372544 6.965295 8.864668 7.544045 5.156744 48 H 6.703196 8.112411 9.924602 8.087625 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478649 5.991550 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772105 0.000000 46 H 3.494729 6.392319 6.055871 4.767121 4.408841 47 H 4.896416 6.871727 5.983258 4.908313 4.823645 48 H 3.556902 5.129992 4.541121 4.415242 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295139 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2185696647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000027 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000111 0.000000293 0.000000204 2 9 0.000000289 0.000000896 0.000000467 3 9 -0.000000114 0.000000592 -0.000000017 4 8 0.000000026 0.000000108 -0.000000396 5 7 0.000000288 -0.000000129 0.000000543 6 7 0.000000489 -0.000000324 0.000000348 7 7 0.000000881 -0.000000296 0.000000623 8 7 -0.000000221 0.000000065 -0.000000597 9 7 -0.000000568 -0.000001721 -0.000001084 10 6 0.000000572 -0.000000529 0.000000392 11 6 0.000000579 -0.000000137 0.000000629 12 6 0.000000508 0.000000190 0.000000289 13 6 0.000000052 0.000000567 0.000000099 14 6 -0.000000202 0.000000101 0.000000091 15 6 -0.000000370 0.000000815 -0.000000078 16 6 -0.000000141 0.000000366 0.000000168 17 6 -0.000000343 0.000000175 -0.000000136 18 6 -0.000000030 -0.000000182 -0.000000156 19 6 -0.000000308 -0.000001559 -0.000000733 20 6 -0.000000145 -0.000000568 -0.000000458 21 6 -0.000000170 -0.000000717 -0.000000257 22 6 -0.000000108 -0.000001144 -0.000000565 23 6 -0.000000338 -0.000001201 -0.000000611 24 6 -0.000000464 -0.000000911 -0.000000617 25 6 -0.000000265 -0.000000699 -0.000000586 26 6 0.000000133 0.000000506 0.000000195 27 6 -0.000000117 0.000000431 0.000000210 28 6 -0.000000122 0.000000704 0.000000130 29 6 0.000000127 0.000000967 0.000000343 30 6 0.000000134 0.000001016 0.000000629 31 6 0.000000159 0.000000839 0.000000298 32 1 0.000000644 -0.000000782 0.000000391 33 1 0.000000642 0.000000297 0.000000650 34 1 -0.000000087 -0.000000308 0.000000215 35 1 0.000000042 0.000000685 0.000000241 36 1 -0.000000158 -0.000000130 0.000000004 37 1 -0.000000103 -0.000000661 -0.000000213 38 1 -0.000000194 -0.000001227 -0.000000520 39 1 -0.000000479 -0.000001067 -0.000000806 40 1 -0.000000362 -0.000000489 -0.000000527 41 1 -0.000000155 0.000000230 -0.000000018 42 1 0.000000078 0.000001117 0.000000395 43 1 0.000000259 0.000001265 0.000000609 44 1 0.000000465 0.000000352 0.000000603 45 1 0.000000354 0.000000048 0.000000291 46 1 -0.000000470 0.000000502 -0.000000323 47 1 -0.000000438 0.000000801 -0.000000242 48 1 -0.000000361 0.000000851 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000080 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= 2.86D-11 DEPred=-1.97D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00270 0.00306 0.00394 0.00581 Eigenvalues --- 0.00798 0.00940 0.01213 0.01394 0.01619 Eigenvalues --- 0.01793 0.01882 0.02044 0.02066 0.02071 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02182 Eigenvalues --- 0.02183 0.02202 0.02210 0.02212 0.02229 Eigenvalues --- 0.02235 0.02254 0.02259 0.02304 0.02413 Eigenvalues --- 0.02459 0.02491 0.03093 0.04524 0.04653 Eigenvalues --- 0.04814 0.05051 0.05433 0.05542 0.05596 Eigenvalues --- 0.05767 0.05918 0.06027 0.06614 0.07058 Eigenvalues --- 0.07371 0.08467 0.08553 0.09754 0.12668 Eigenvalues --- 0.15027 0.15459 0.15765 0.15895 0.15949 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16019 0.16044 0.16134 0.16856 0.18380 Eigenvalues --- 0.18926 0.19414 0.20640 0.21999 0.22036 Eigenvalues --- 0.22543 0.22916 0.23260 0.23401 0.23893 Eigenvalues --- 0.24096 0.24409 0.24686 0.24938 0.24990 Eigenvalues --- 0.25065 0.25435 0.25761 0.25794 0.26882 Eigenvalues --- 0.27545 0.28124 0.29263 0.29461 0.30751 Eigenvalues --- 0.31901 0.33522 0.34370 0.34453 0.34544 Eigenvalues --- 0.34617 0.34636 0.34743 0.34819 0.35332 Eigenvalues --- 0.35414 0.35451 0.35479 0.35490 0.35491 Eigenvalues --- 0.35671 0.35853 0.35967 0.36384 0.36802 Eigenvalues --- 0.39600 0.40116 0.40959 0.41721 0.42313 Eigenvalues --- 0.42877 0.43912 0.45370 0.45728 0.46601 Eigenvalues --- 0.46762 0.46810 0.47029 0.47476 0.47581 Eigenvalues --- 0.47964 0.48062 0.49234 0.51388 0.52120 Eigenvalues --- 0.52750 0.53970 0.54796 0.56923 0.59213 Eigenvalues --- 0.63059 0.67705 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.21814124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09559655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25832 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 -0.00000 0.00000 0.00000 0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03903 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56087 -0.00000 0.00000 -0.00002 -0.00002 -1.56089 D15 2.57600 -0.00000 0.00000 -0.00002 -0.00002 2.57598 D16 0.53709 -0.00000 0.00000 -0.00002 -0.00002 0.53707 D17 1.54687 -0.00000 0.00000 -0.00003 -0.00003 1.54684 D18 -0.59945 -0.00000 0.00000 -0.00003 -0.00003 -0.59948 D19 -2.63836 -0.00000 0.00000 -0.00003 -0.00003 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12399 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03866 -0.00000 0.00000 -0.00001 -0.00001 3.03865 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14329 D37 0.97182 0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08587 0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07392 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 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0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.443034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978175 6.697038 2 9 0 -1.998396 10.815041 2.790372 3 9 0 2.386532 9.352714 -0.045695 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111885 11.211062 5.092798 6 7 0 2.119620 10.938331 5.949382 7 7 0 2.690777 12.639390 4.570847 8 7 0 -0.488455 7.380329 6.491854 9 7 0 3.765265 4.201930 11.975031 10 6 0 3.039185 11.819603 5.596139 11 6 0 1.470184 12.222795 4.280605 12 6 0 -0.110303 10.438752 5.112234 13 6 0 -0.053785 9.196369 4.180118 14 6 0 -1.351950 8.342821 4.378005 15 6 0 -1.367110 7.117283 3.454780 16 6 0 -1.474115 7.894582 5.808754 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863485 7.031231 7.771736 19 6 0 2.981021 4.684199 11.264260 20 6 0 0.124249 6.435523 8.682216 21 6 0 -0.110093 6.365454 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266351 5.347904 9.013793 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068953 9.647073 2.728423 27 6 0 1.185570 9.288432 1.971344 28 6 0 1.298755 9.714391 0.656569 29 6 0 0.333102 10.497236 0.042740 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896475 10.436321 2.099191 32 1 0 3.993497 11.875790 6.102698 33 1 0 0.819236 12.621143 3.514912 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211281 8.976492 4.142138 36 1 0 -2.733582 7.069878 8.959576 37 1 0 -1.020157 6.779470 10.485422 38 1 0 0.631322 5.743118 11.980528 39 1 0 3.191616 4.950932 8.610011 40 1 0 1.514964 5.971742 7.106329 41 1 0 1.959746 8.677229 2.417919 42 1 0 0.455426 10.811351 -0.987687 43 1 0 -1.573380 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832314 45 1 0 -0.255086 10.114679 6.144216 46 1 0 -0.485822 6.497252 3.634458 47 1 0 -2.261076 6.515259 3.636681 48 1 0 -1.369395 7.424943 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246414 4.794722 0.000000 5 N 5.444980 3.889967 5.610908 2.849370 0.000000 6 N 5.931017 5.191589 6.206962 3.088519 1.350426 7 N 7.631365 5.337291 5.675144 4.507058 2.192134 8 N 2.556132 5.270496 7.409143 2.763986 4.380977 9 N 9.349678 12.700826 13.150260 9.016919 10.175141 10 C 7.212576 5.853093 6.192075 4.070750 2.082826 11 C 6.597622 4.029095 5.271995 3.817855 1.345972 12 C 4.088583 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886694 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879223 2.439543 3.848145 15 C 3.715815 3.809642 5.598241 2.961782 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266032 17 C 1.714858 6.343733 9.527853 4.980220 5.923951 18 C 2.543405 6.357611 8.778617 4.076003 5.343199 19 C 8.189469 11.583980 12.250042 7.982082 9.174996 20 C 3.983144 7.641964 9.476517 4.753337 6.055173 21 C 4.699786 8.733158 10.833275 6.075914 7.048726 22 C 6.074299 9.959013 11.629711 6.963143 7.959528 23 C 6.765145 10.226128 11.210972 6.768345 8.007222 24 C 6.297210 9.317114 9.905922 5.611648 7.147280 25 C 4.981844 7.997368 8.968436 4.473576 6.123577 26 C 5.266995 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649260 3.666798 28 C 7.594936 4.078694 1.344339 4.034950 4.685623 29 C 7.842460 3.617508 2.352515 4.948574 5.159373 30 C 6.929467 2.343837 3.609875 4.799047 4.719768 31 C 5.609128 1.354765 4.068523 3.687352 3.687195 32 H 7.998011 6.928165 6.837469 4.794720 3.124972 33 H 6.782703 3.424326 5.081040 4.308428 2.136281 34 H 4.104966 4.782221 5.739476 0.977566 3.239586 35 H 2.844741 2.291910 6.230520 3.357059 4.115882 36 H 2.449027 7.254366 10.607631 6.044067 6.847554 37 H 4.424021 8.743945 11.363607 6.578020 7.298288 38 H 6.770949 10.821219 12.678327 7.984231 8.807393 39 H 7.122508 9.756648 9.743978 5.799719 7.475647 40 H 4.925973 7.377582 7.958772 3.625991 5.627366 41 H 6.561606 4.513961 2.589947 2.249786 3.780761 42 H 8.875956 4.504995 2.596948 5.992848 6.128866 43 H 7.371091 2.555355 4.509793 5.768627 5.449574 44 H 4.153645 2.315877 6.154668 3.361514 2.072642 45 H 3.494997 3.844204 6.773015 2.723601 2.043562 46 H 4.209497 4.652274 5.472441 2.627843 5.186465 47 H 3.464348 4.390144 6.573531 3.944379 5.962190 48 H 4.611210 3.469283 4.882160 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444739 6.438595 0.000000 9 N 9.186713 11.276844 7.632928 0.000000 10 C 1.321749 1.358184 5.740531 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420371 2.971711 10.014502 4.295688 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172545 10.365097 6.790631 16 C 4.711594 6.433657 1.304840 8.894367 5.985055 17 C 6.028383 8.039329 2.306679 7.760711 7.344413 18 C 5.242644 7.370882 1.378628 6.862796 6.549240 19 C 8.252521 10.400533 6.487083 1.163107 9.112901 20 C 5.632510 7.872635 2.462875 5.393382 6.856313 21 C 6.543065 8.796605 3.732602 4.832374 7.721798 22 C 7.268874 9.520648 4.877821 3.510173 8.339931 23 C 7.197309 9.410052 5.090056 2.592275 8.176528 24 C 6.376913 8.549016 4.252045 3.511258 7.359383 25 C 5.543348 7.742663 2.871078 4.833950 6.659266 26 C 4.030776 4.384341 4.428571 11.349541 4.665400 27 C 4.406745 4.500220 5.184422 11.515255 4.793939 28 C 5.494153 5.080838 6.533950 12.828815 5.644499 29 C 6.186649 5.536353 7.209794 13.920855 6.317577 30 C 5.925639 5.438110 6.691542 13.794182 6.220038 31 C 4.916585 4.881697 5.366661 12.575042 5.443485 32 H 2.100892 2.150984 6.359914 9.665636 1.081882 33 H 3.232568 2.148953 6.167525 12.293732 3.146768 34 H 3.251701 5.040927 1.913831 8.166088 4.395263 35 H 5.086418 6.134393 3.322203 10.948505 6.145307 36 H 6.897809 8.927714 3.350617 7.717067 8.197404 37 H 6.908690 9.115476 4.073368 5.635860 8.110875 38 H 8.098147 10.329728 5.836086 3.492405 9.136842 39 H 6.639056 8.699314 4.891981 3.494773 7.502353 40 H 5.135284 7.229711 2.524952 5.648040 6.229076 41 H 4.196352 4.568175 4.926721 10.706381 4.597911 42 H 7.135025 6.263849 8.282895 14.922182 7.144169 43 H 6.722194 6.106770 7.453148 14.707887 6.988182 44 H 3.261296 3.957247 4.088089 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226171 3.749583 46 H 5.645386 6.978070 2.990743 9.638745 6.678419 47 H 6.640983 7.930857 3.470237 10.544969 7.750375 48 H 6.088569 6.954192 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453217 2.969500 2.522786 1.504290 2.481298 17 C 7.213448 4.789398 4.818326 3.915602 4.672954 18 C 6.677300 4.387645 4.271201 3.671005 4.347085 19 C 10.386746 8.973215 8.930554 8.920800 9.263591 20 C 7.394473 5.368951 5.284208 4.933881 5.478598 21 C 8.381628 6.411732 6.529595 6.146631 6.769431 22 C 9.262784 7.492139 7.596459 7.344970 7.885373 23 C 9.267943 7.684052 7.631081 7.543969 7.934405 24 C 8.384574 6.840130 6.599859 6.599406 6.872799 25 C 7.406756 5.641331 5.344381 5.237344 5.562449 26 C 3.317689 2.518222 1.524997 2.537944 2.998285 27 C 3.744886 3.587159 2.534395 3.622873 3.664785 28 C 4.410795 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354288 5.125956 5.094784 30 C 4.376789 4.399718 3.851667 4.424464 4.635644 31 C 3.681185 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459515 5.220738 6.635529 7.641398 33 H 1.081064 2.859774 3.596351 4.874733 5.922516 34 H 4.400219 2.662676 1.923721 2.474489 3.070482 35 H 4.910279 2.737407 2.169004 1.093445 2.154471 36 H 8.131235 5.747430 5.877628 4.951776 5.672061 37 H 8.621563 6.564247 6.821447 6.313058 7.047299 38 H 10.098451 8.352990 8.558079 8.275879 8.863997 39 H 8.636381 7.297485 6.941205 7.075223 7.214670 40 H 6.860203 5.154812 4.628381 4.613563 4.790869 41 H 4.034887 3.827192 2.725648 3.862783 3.817916 42 H 5.547684 6.137419 5.438167 6.176641 6.058323 43 H 5.021265 5.080636 4.701048 5.099616 5.348146 44 H 2.720720 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177804 46 H 6.084842 4.226140 2.787406 2.170061 1.092424 47 H 6.849300 4.711356 3.515083 2.171647 1.093022 48 H 5.881809 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774475 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545171 4.944424 3.764594 2.452725 2.425172 25 C 4.161563 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294211 6.764966 27 C 4.872624 7.237430 6.552719 10.525251 7.368942 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579268 8.992419 8.554670 12.912218 9.548910 30 C 5.875056 8.223350 7.968250 12.734348 9.098615 31 C 4.533759 6.861611 6.616153 11.494362 7.770745 32 H 6.769875 7.943551 7.060149 8.909872 7.156920 33 H 5.732500 7.626454 7.224902 11.301362 8.089866 34 H 2.428736 4.179007 3.163878 7.102969 3.776770 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741826 2.729840 4.583249 2.163219 38 H 6.866764 5.069753 4.648399 2.674964 3.408138 39 H 6.187177 5.883434 4.634025 2.675917 3.408514 40 H 3.783597 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272423 9.759356 6.901863 42 H 7.643447 10.059095 9.631008 13.929494 10.619066 43 H 6.521052 8.785505 8.671499 13.629895 9.876669 44 H 3.382599 5.142281 5.011113 9.887903 6.132719 45 H 2.554877 3.925607 3.539296 8.134946 4.485702 46 H 2.767096 4.797413 4.188655 8.574383 5.084866 47 H 2.690677 4.482417 4.395244 9.434634 5.581537 48 H 3.436327 5.707072 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034266 7.925736 6.715096 27 C 8.701222 9.609105 9.364004 8.141987 7.057319 28 C 10.084505 10.992484 10.722786 9.478694 8.418502 29 C 10.848538 11.856193 11.712664 10.522968 9.381373 30 C 10.332900 11.440597 11.459996 10.364842 9.134175 31 C 8.979210 10.110796 10.191783 9.149163 7.886782 32 H 7.930574 8.381550 8.115109 7.353286 6.843820 33 H 9.104171 10.069973 10.132476 9.232109 8.174410 34 H 5.107218 6.002240 5.849498 4.732811 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275589 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668635 7.394861 6.411498 42 H 11.925702 12.922299 12.749782 11.539424 10.419758 43 H 11.064802 12.224696 12.326939 11.277429 10.014066 44 H 7.097206 8.255996 8.569513 7.792916 6.556446 45 H 5.425981 6.527319 6.827122 6.108539 4.918086 46 H 6.441714 7.429042 7.308098 6.150830 4.920403 47 H 6.779213 7.935560 8.090680 7.125563 5.813464 48 H 7.832417 8.935364 8.935490 7.822527 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635153 5.625563 6.449310 7.212627 7.220856 33 H 3.166477 3.691038 4.104786 4.099180 3.622097 34 H 3.196111 3.611469 4.996547 5.879389 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302288 8.313672 9.601725 10.033011 9.219314 37 H 8.341484 9.146019 10.516533 11.167037 10.526937 38 H 10.057762 10.632977 12.018674 12.853068 12.391365 39 H 8.148487 8.179855 9.462067 10.598619 10.582407 40 H 5.896191 6.121847 7.460132 8.471787 8.316529 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056314 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007771 4.726860 5.638077 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481663 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026380 4.977347 0.000000 35 H 2.834334 7.123833 4.781309 3.478079 0.000000 36 H 7.859567 8.747122 8.548885 5.221557 5.207273 37 H 9.149685 8.385552 9.278821 5.635477 6.817840 38 H 11.045412 9.135796 10.909133 7.025677 8.942900 39 H 9.444192 7.408326 9.508962 5.021409 8.084449 40 H 7.128740 6.481372 7.589258 2.755635 5.630262 41 H 3.369568 5.286259 4.249543 3.171775 4.523268 42 H 3.390737 7.995281 4.866323 6.933454 6.065734 43 H 2.136404 8.009662 4.124305 6.557336 4.578002 44 H 2.810310 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021669 46 H 4.247581 7.421939 6.262547 2.649830 3.062936 47 H 4.427272 8.598617 6.839954 3.879416 2.513093 48 H 3.063716 7.888862 5.746273 3.745146 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302389 4.959814 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807151 10.090451 7.331084 5.431268 42 H 11.095785 12.250128 13.924529 11.573549 9.489864 43 H 9.732367 11.175788 13.144323 11.547090 9.237918 44 H 6.033382 7.108838 9.063450 8.307964 6.114510 45 H 4.831150 5.527660 7.345665 6.680133 4.606806 46 H 5.808375 6.877563 8.454207 6.377365 4.041435 47 H 5.372530 6.965267 8.864646 7.544069 5.156777 48 H 6.703189 8.112404 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871722 5.983255 4.908321 4.823645 48 H 3.556900 5.129986 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190479524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000032 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2309 237. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000054 0.000000433 0.000000091 2 9 0.000000341 0.000000877 0.000000522 3 9 -0.000000134 0.000000608 0.000000007 4 8 -0.000000062 0.000000045 -0.000000118 5 7 0.000000544 0.000000073 0.000000323 6 7 0.000000575 -0.000000456 0.000000506 7 7 0.000000531 -0.000000212 0.000000414 8 7 -0.000000252 0.000000066 -0.000000054 9 7 -0.000000437 -0.000001813 -0.000000952 10 6 0.000000524 -0.000000720 0.000000485 11 6 0.000000632 0.000000043 0.000000662 12 6 0.000000411 -0.000000059 0.000000296 13 6 0.000000191 0.000000433 0.000000167 14 6 -0.000000068 0.000000426 0.000000141 15 6 -0.000000388 0.000000655 -0.000000147 16 6 -0.000000155 0.000000190 -0.000000141 17 6 0.000000016 0.000000067 -0.000000196 18 6 -0.000000124 -0.000000399 -0.000000013 19 6 -0.000000356 -0.000001532 -0.000000798 20 6 -0.000000245 -0.000000461 -0.000000347 21 6 -0.000000160 -0.000000734 -0.000000492 22 6 -0.000000135 -0.000001043 -0.000000541 23 6 -0.000000415 -0.000001154 -0.000000659 24 6 -0.000000480 -0.000000982 -0.000000758 25 6 -0.000000279 -0.000000688 -0.000000448 26 6 0.000000091 0.000000526 0.000000159 27 6 0.000000019 0.000000450 0.000000022 28 6 -0.000000084 0.000000650 0.000000234 29 6 0.000000104 0.000000985 0.000000296 30 6 0.000000165 0.000001044 0.000000481 31 6 0.000000027 0.000000882 0.000000430 32 1 0.000000687 -0.000000776 0.000000403 33 1 0.000000699 0.000000253 0.000000761 34 1 -0.000000203 -0.000000070 -0.000000017 35 1 0.000000043 0.000000766 0.000000200 36 1 -0.000000039 -0.000000063 -0.000000062 37 1 -0.000000038 -0.000000618 -0.000000235 38 1 -0.000000150 -0.000001209 -0.000000500 39 1 -0.000000494 -0.000001108 -0.000000769 40 1 -0.000000400 -0.000000542 -0.000000510 41 1 -0.000000176 0.000000275 -0.000000069 42 1 0.000000078 0.000001122 0.000000397 43 1 0.000000257 0.000001265 0.000000629 44 1 0.000000423 0.000000343 0.000000500 45 1 0.000000308 0.000000030 0.000000349 46 1 -0.000000479 0.000000491 -0.000000323 47 1 -0.000000483 0.000000782 -0.000000230 48 1 -0.000000376 0.000000856 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000052 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= -2.18D-11 DEPred=-2.44D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00269 0.00302 0.00399 0.00523 Eigenvalues --- 0.00807 0.00945 0.01263 0.01367 0.01622 Eigenvalues --- 0.01793 0.01888 0.02046 0.02066 0.02071 Eigenvalues --- 0.02128 0.02139 0.02172 0.02179 0.02181 Eigenvalues --- 0.02184 0.02202 0.02211 0.02212 0.02229 Eigenvalues --- 0.02235 0.02254 0.02260 0.02305 0.02417 Eigenvalues --- 0.02459 0.02492 0.03090 0.04548 0.04648 Eigenvalues --- 0.04826 0.05061 0.05430 0.05545 0.05594 Eigenvalues --- 0.05715 0.05961 0.06056 0.06620 0.07068 Eigenvalues --- 0.07374 0.08479 0.08580 0.09760 0.12649 Eigenvalues --- 0.14971 0.15470 0.15797 0.15922 0.15959 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16013 Eigenvalues --- 0.16019 0.16047 0.16132 0.16854 0.18424 Eigenvalues --- 0.19022 0.19523 0.20659 0.22033 0.22099 Eigenvalues --- 0.22663 0.22913 0.23248 0.23355 0.23872 Eigenvalues --- 0.24102 0.24457 0.24682 0.24933 0.24989 Eigenvalues --- 0.25065 0.25399 0.25789 0.25856 0.26800 Eigenvalues --- 0.27507 0.28112 0.29221 0.29441 0.30744 Eigenvalues --- 0.31978 0.33541 0.34392 0.34454 0.34547 Eigenvalues --- 0.34639 0.34650 0.34757 0.34826 0.35334 Eigenvalues --- 0.35414 0.35452 0.35482 0.35489 0.35493 Eigenvalues --- 0.35672 0.35847 0.35970 0.36393 0.36928 Eigenvalues --- 0.39561 0.40197 0.40980 0.41722 0.42316 Eigenvalues --- 0.42875 0.43950 0.45362 0.45691 0.46594 Eigenvalues --- 0.46763 0.46817 0.47106 0.47476 0.47580 Eigenvalues --- 0.47966 0.48085 0.49156 0.51402 0.52162 Eigenvalues --- 0.52789 0.53897 0.54868 0.56824 0.59199 Eigenvalues --- 0.62848 0.67848 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.44894215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09421741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25832 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.336082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978182 6.697036 2 9 0 -1.998396 10.815032 2.790373 3 9 0 2.386542 9.352732 -0.045693 4 8 0 1.084110 8.429511 4.475447 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119622 10.938334 5.949369 7 7 0 2.690747 12.639418 4.570852 8 7 0 -0.488451 7.380319 6.491850 9 7 0 3.765253 4.201911 11.975035 10 6 0 3.039174 11.819620 5.596130 11 6 0 1.470156 12.222815 4.280616 12 6 0 -0.110305 10.438745 5.112235 13 6 0 -0.053781 9.196365 4.180116 14 6 0 -1.351944 8.342812 4.378000 15 6 0 -1.367098 7.117274 3.454776 16 6 0 -1.474111 7.894574 5.808750 17 6 0 -2.183378 7.277743 8.053090 18 6 0 -0.863480 7.031230 7.771734 19 6 0 2.981012 4.684184 11.264263 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110073 6.365496 10.063859 22 6 0 0.820341 5.789976 10.913499 23 6 0 2.016636 5.276166 10.391304 24 6 0 2.266327 5.347851 9.013790 25 6 0 1.326191 5.922762 8.172836 26 6 0 0.068958 9.647073 2.728423 27 6 0 1.185578 9.288439 1.971344 28 6 0 1.298762 9.714402 0.656571 29 6 0 0.333107 10.497244 0.042743 30 6 0 -0.785513 10.862266 0.785315 31 6 0 -0.896472 10.436318 2.099192 32 1 0 3.993490 11.875811 6.102680 33 1 0 0.819196 12.621167 3.514935 34 1 0 0.904854 7.986686 5.328331 35 1 0 -2.211275 8.976482 4.142131 36 1 0 -2.733574 7.069894 8.959580 37 1 0 -1.020119 6.779550 10.485429 38 1 0 0.631354 5.743191 11.980539 39 1 0 3.191575 4.950841 8.610005 40 1 0 1.514929 5.971660 7.106320 41 1 0 1.959756 8.677238 2.417919 42 1 0 0.455431 10.811362 -0.987683 43 1 0 -1.573380 11.472713 0.357956 44 1 0 -0.940702 11.088939 4.832318 45 1 0 -0.255084 10.114669 6.144217 46 1 0 -0.485809 6.497245 3.634456 47 1 0 -2.261063 6.515248 3.636675 48 1 0 -1.369381 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923864 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444965 3.889960 5.610906 2.849376 0.000000 6 N 5.931011 5.191582 6.206944 3.088515 1.350426 7 N 7.631349 5.337280 5.675151 4.507073 2.192134 8 N 2.556133 5.270495 7.409148 2.763988 4.380983 9 N 9.349677 12.700828 13.150274 9.016925 10.175159 10 C 7.212567 5.853083 6.192062 4.070756 2.082825 11 C 6.597602 4.029085 5.272010 3.817872 1.345972 12 C 4.088567 3.016210 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598247 2.961782 5.058414 16 C 1.737637 4.232558 7.162777 2.933998 4.266032 17 C 1.714858 6.343723 9.527856 4.980218 5.923939 18 C 2.543405 6.357606 8.778621 4.076003 5.343197 19 C 8.189468 11.583980 12.250055 7.982088 9.175011 20 C 3.983144 7.641961 9.476523 4.753339 6.055176 21 C 4.699787 8.733140 10.833269 6.075901 7.048699 22 C 6.074299 9.958998 11.629709 6.963134 7.959509 23 C 6.765144 10.226127 11.210983 6.768349 8.007234 24 C 6.297209 9.317126 9.905946 5.611668 7.147323 25 C 4.981842 7.997380 8.968459 4.473597 6.123620 26 C 5.266991 2.375272 3.626783 2.359044 3.020599 27 C 6.424786 3.624773 2.348380 2.649262 3.666796 28 C 7.594935 4.078694 1.344339 4.034952 4.685620 29 C 7.842456 3.617508 2.352515 4.948576 5.159368 30 C 6.929460 2.343837 3.609875 4.799048 4.719762 31 C 5.609120 1.354765 4.068523 3.687353 3.687190 32 H 7.998006 6.928155 6.837449 4.794723 3.124972 33 H 6.782677 3.424316 5.081074 4.308450 2.136281 34 H 4.104963 4.782220 5.739479 0.977566 3.239592 35 H 2.844739 2.291907 6.230519 3.357058 4.115880 36 H 2.449028 7.254355 10.607633 6.044064 6.847539 37 H 4.424022 8.743914 11.363588 6.577996 7.298233 38 H 6.770950 10.821197 12.678317 7.984215 8.807357 39 H 7.122506 9.756671 9.744015 5.799751 7.475714 40 H 4.925970 7.377608 7.958809 3.626034 5.627441 41 H 6.561608 4.513961 2.589946 2.249789 3.780762 42 H 8.875952 4.504996 2.596948 5.992850 6.128860 43 H 7.371082 2.555355 4.509793 5.768628 5.449568 44 H 4.153621 2.315876 6.154670 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723598 2.043563 46 H 4.209506 4.652276 5.472450 2.627843 5.186469 47 H 3.464361 4.390144 6.573537 3.944379 5.962191 48 H 4.611217 3.469287 4.882165 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444750 6.438607 0.000000 9 N 9.186737 11.276880 7.632929 0.000000 10 C 1.321749 1.358184 5.740544 9.962284 0.000000 11 C 2.203732 1.321983 5.672342 11.349293 2.086854 12 C 2.433712 3.603047 3.376433 10.050675 3.472778 13 C 3.299756 4.420376 2.971712 10.014507 4.295688 14 C 4.610607 5.902658 2.477977 10.052248 5.731837 15 C 5.742883 6.943040 3.172543 10.365094 6.790633 16 C 4.711598 6.433660 1.304840 8.894367 5.985059 17 C 6.028381 8.039318 2.306679 7.760709 7.344409 18 C 5.242649 7.370885 1.378628 6.862795 6.549248 19 C 8.252544 10.400565 6.487083 1.163107 9.112933 20 C 5.632520 7.872646 2.462875 5.393382 6.856328 21 C 6.543043 8.796580 3.732598 4.832374 7.721777 22 C 7.268859 9.520633 4.877819 3.510173 8.339919 23 C 7.197329 9.410078 5.090056 2.592275 8.176556 24 C 6.376966 8.549081 4.252048 3.511258 7.359449 25 C 5.543401 7.742724 2.871082 4.833950 6.659329 26 C 4.030766 4.384342 4.428573 11.349547 4.665393 27 C 4.406730 4.500226 5.184426 11.515265 4.793931 28 C 5.494136 5.080841 6.533954 12.828826 5.644486 29 C 6.186633 5.536349 7.209796 13.920864 6.317562 30 C 5.925627 5.438102 6.691543 13.794188 6.220024 31 C 4.916575 4.881690 5.366661 12.575046 5.443474 32 H 2.100892 2.150984 6.359929 9.665681 1.081882 33 H 3.232569 2.148952 6.167531 12.293754 3.146768 34 H 3.251703 5.040943 1.913833 8.166094 4.395273 35 H 5.086418 6.134389 3.322203 10.948507 6.145305 36 H 6.897805 8.927698 3.350616 7.717062 8.197397 37 H 6.908639 9.115416 4.073361 5.635861 8.110821 38 H 8.098115 10.329690 5.836083 3.492405 9.136808 39 H 6.639136 8.699413 4.891987 3.494772 7.502452 40 H 5.135371 7.229809 2.524961 5.648040 6.229176 41 H 4.196338 4.568188 4.926726 10.706393 4.597906 42 H 7.135009 6.263844 8.282897 14.922192 7.144152 43 H 6.722182 6.106757 7.453148 14.707892 6.988167 44 H 3.261298 3.957243 4.088084 10.981601 4.117854 45 H 2.521035 4.186616 2.766220 9.226172 3.749586 46 H 5.645384 6.978083 2.990740 9.638742 6.678424 47 H 6.640982 7.930862 3.470234 10.544964 7.750377 48 H 6.088564 6.954198 4.179703 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544347 1.566186 0.000000 15 C 5.899031 3.919039 2.563892 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481298 17 C 7.213432 4.789383 4.818321 3.915602 4.672960 18 C 6.677298 4.387638 4.271199 3.671005 4.347087 19 C 10.386768 8.973219 8.930558 8.920800 9.263588 20 C 7.394479 5.368947 5.284209 4.933881 5.478598 21 C 8.381600 6.411704 6.529581 6.146627 6.769436 22 C 9.262765 7.492118 7.596448 7.344967 7.885377 23 C 9.267960 7.684053 7.631084 7.543969 7.934403 24 C 8.384626 6.840155 6.599876 6.599410 6.872792 25 C 7.406805 5.641356 5.344400 5.237349 5.562441 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744901 3.587159 2.534396 3.622874 3.664789 28 C 4.410806 4.728962 3.809607 4.770381 4.656376 29 C 4.714875 5.089184 4.354289 5.125957 5.094788 30 C 4.376787 4.399718 3.851667 4.424464 4.635648 31 C 3.681183 3.113919 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641399 33 H 1.081064 2.859773 3.596362 4.874736 5.922528 34 H 4.400234 2.662675 1.923720 2.474487 3.070480 35 H 4.910274 2.737406 2.169003 1.093445 2.154471 36 H 8.131214 5.747413 5.877622 4.951777 5.672069 37 H 8.621503 6.564197 6.821420 6.313049 7.047307 38 H 10.098412 8.352957 8.558061 8.275874 8.864003 39 H 8.636463 7.297526 6.941233 7.075230 7.214659 40 H 6.860287 5.154862 4.628416 4.613572 4.790854 41 H 4.034906 3.827192 2.725649 3.862786 3.817920 42 H 5.547688 6.137418 5.438167 6.176642 6.058328 43 H 5.021258 5.080635 4.701048 5.099615 5.348149 44 H 2.720714 1.091176 2.189482 2.813669 4.225347 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084856 4.226140 2.787408 2.170061 1.092424 47 H 6.849305 4.711355 3.515084 2.171648 1.093022 48 H 5.881817 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327810 5.207079 4.270535 1.429168 2.801108 24 C 5.545174 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757349 10.294216 6.764967 27 C 4.872626 7.237430 6.552722 10.525260 7.368946 28 C 6.127442 8.530598 7.905710 11.859856 8.748801 29 C 6.579268 8.992416 8.554671 12.912226 9.548912 30 C 5.875054 8.223344 7.968248 12.734353 9.098615 31 C 4.533757 6.861605 6.616151 11.494366 7.770744 32 H 6.769882 7.943552 7.060160 8.909913 7.156939 33 H 5.732497 7.626433 7.224896 11.301381 8.089867 34 H 2.428736 4.179005 3.163878 7.102974 3.776772 35 H 2.119329 4.264046 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741832 2.729838 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674964 3.408138 39 H 6.187181 5.883429 4.634025 2.675917 3.408513 40 H 3.783602 4.034811 2.687433 4.592982 2.152348 41 H 4.888941 7.132972 6.272428 9.759367 6.901869 42 H 7.643447 10.059093 9.631008 13.929503 10.619069 43 H 6.521050 8.785497 8.671496 13.629899 9.876668 44 H 3.382589 5.142259 5.011101 9.887903 6.132711 45 H 2.554874 3.925590 3.539287 8.134946 4.485695 46 H 2.767096 4.797420 4.188657 8.574380 5.084866 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403615 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079497 9.034270 7.925754 6.715115 27 C 8.701213 9.609099 9.364012 8.142008 7.057341 28 C 10.084496 10.992479 10.722794 9.478716 8.418523 29 C 10.848527 11.856185 11.712671 10.522988 9.381392 30 C 10.332887 11.440586 11.459999 10.364859 9.134192 31 C 8.979195 10.110784 10.191786 9.149178 7.886797 32 H 7.930557 8.381542 8.115144 7.353361 6.843889 33 H 9.104140 10.069951 10.132490 9.232156 8.174454 34 H 5.107207 6.002232 5.849503 4.732829 3.539565 35 H 6.804349 8.074401 8.403555 7.546452 6.171341 36 H 2.932298 4.252799 5.275584 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044857 8.668645 7.394885 6.411522 42 H 11.925691 12.922292 12.749789 11.539444 10.419777 43 H 11.064787 12.224684 12.326942 11.277444 10.014081 44 H 7.097175 8.255971 8.569510 7.792935 6.556466 45 H 5.425949 6.527293 6.827120 6.108560 4.918110 46 H 6.441720 7.429046 7.308095 6.150820 4.920393 47 H 6.779225 7.935569 8.090677 7.125549 5.813449 48 H 7.832420 8.935367 8.935488 7.822522 6.540322 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635143 5.625549 6.449291 7.212607 7.220839 33 H 3.166495 3.691068 4.104815 4.099201 3.622106 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302284 8.313671 9.601725 10.033008 9.219308 37 H 8.341458 9.145997 10.516512 11.167013 10.526910 38 H 10.057745 10.632964 12.018660 12.853052 12.391347 39 H 8.148517 8.179890 9.462101 10.598651 10.582435 40 H 5.896225 6.121885 7.460168 8.471820 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993499 4.933701 4.991265 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324166 3.653798 4.733138 5.437925 5.221191 47 H 4.007774 4.726865 5.638081 5.958386 5.404079 48 H 2.666552 3.192121 3.927102 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481650 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026389 4.977363 0.000000 35 H 2.834331 7.123832 4.781304 3.478078 0.000000 36 H 7.859560 8.747120 8.548857 5.221555 5.207272 37 H 9.149657 8.385502 9.278758 5.635456 6.817829 38 H 11.045393 9.135765 10.909091 7.025663 8.942894 39 H 9.444219 7.408438 9.509038 5.021437 8.084458 40 H 7.128770 6.481478 7.589336 2.755679 5.630272 41 H 3.369568 5.286247 4.249576 3.171778 4.523268 42 H 3.390737 7.995259 4.866343 6.933455 6.065732 43 H 2.136404 8.009644 4.124305 6.557336 4.577998 44 H 2.810311 5.155505 2.679638 3.643635 2.559920 45 H 4.108171 4.599318 3.788104 2.557232 3.021672 46 H 4.247585 7.421942 6.262566 2.649828 3.062937 47 H 4.427274 8.598619 6.839961 3.879415 2.513093 48 H 3.063720 7.888858 5.746288 3.745143 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958922 2.472707 0.000000 41 H 8.210008 8.807133 10.090440 7.331121 5.431310 42 H 11.095782 12.250105 13.924514 11.573582 9.489896 43 H 9.732359 11.175759 13.144304 11.547117 9.237946 44 H 6.033358 7.108784 9.063412 8.308000 6.114552 45 H 4.831132 5.527605 7.345627 6.680170 4.606854 46 H 5.808383 6.877573 8.454215 6.377350 4.041414 47 H 5.372543 6.965288 8.864661 7.544047 5.156747 48 H 6.703196 8.112409 9.924599 8.087624 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991548 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494728 6.392317 6.055869 4.767122 4.408842 47 H 4.896415 6.871726 5.983257 4.908316 4.823645 48 H 3.556902 5.129991 4.541119 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187361704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2663 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2309 237. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000039 0.000000301 0.000000232 2 9 0.000000248 0.000000923 0.000000511 3 9 -0.000000145 0.000000595 0.000000023 4 8 0.000000011 0.000000057 -0.000000268 5 7 0.000000279 -0.000000235 0.000000600 6 7 0.000000451 -0.000000306 0.000000234 7 7 0.000000961 -0.000000296 0.000000709 8 7 -0.000000079 -0.000000096 -0.000000392 9 7 -0.000000512 -0.000001750 -0.000001024 10 6 0.000000621 -0.000000455 0.000000381 11 6 0.000000591 -0.000000132 0.000000618 12 6 0.000000459 0.000000259 0.000000309 13 6 0.000000055 0.000000433 0.000000137 14 6 -0.000000167 0.000000273 0.000000018 15 6 -0.000000376 0.000000775 -0.000000108 16 6 -0.000000150 0.000000380 0.000000113 17 6 -0.000000263 0.000000075 -0.000000120 18 6 -0.000000152 -0.000000073 -0.000000159 19 6 -0.000000329 -0.000001554 -0.000000774 20 6 -0.000000181 -0.000000565 -0.000000420 21 6 -0.000000182 -0.000000716 -0.000000298 22 6 -0.000000212 -0.000001097 -0.000000519 23 6 -0.000000314 -0.000001209 -0.000000609 24 6 -0.000000396 -0.000000948 -0.000000672 25 6 -0.000000333 -0.000000658 -0.000000584 26 6 0.000000094 0.000000514 0.000000220 27 6 -0.000000072 0.000000437 0.000000142 28 6 -0.000000108 0.000000723 0.000000103 29 6 0.000000112 0.000000945 0.000000379 30 6 0.000000178 0.000001021 0.000000544 31 6 0.000000167 0.000000839 0.000000302 32 1 0.000000621 -0.000000792 0.000000372 33 1 0.000000609 0.000000305 0.000000629 34 1 -0.000000075 -0.000000231 0.000000073 35 1 0.000000014 0.000000700 0.000000233 36 1 -0.000000100 -0.000000086 -0.000000103 37 1 -0.000000054 -0.000000666 -0.000000224 38 1 -0.000000179 -0.000001222 -0.000000509 39 1 -0.000000466 -0.000001080 -0.000000806 40 1 -0.000000361 -0.000000494 -0.000000527 41 1 -0.000000137 0.000000219 -0.000000026 42 1 0.000000072 0.000001116 0.000000412 43 1 0.000000265 0.000001262 0.000000621 44 1 0.000000439 0.000000351 0.000000578 45 1 0.000000329 0.000000007 0.000000308 46 1 -0.000000454 0.000000483 -0.000000309 47 1 -0.000000451 0.000000810 -0.000000224 48 1 -0.000000366 0.000000860 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 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= -3.59D-11 DEPred=-1.34D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00262 0.00306 0.00396 0.00556 Eigenvalues --- 0.00799 0.00937 0.01222 0.01392 0.01621 Eigenvalues --- 0.01794 0.01885 0.02044 0.02066 0.02071 Eigenvalues --- 0.02128 0.02138 0.02172 0.02178 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02213 0.02229 Eigenvalues --- 0.02235 0.02254 0.02260 0.02303 0.02411 Eigenvalues --- 0.02458 0.02491 0.03091 0.04533 0.04657 Eigenvalues --- 0.04806 0.05059 0.05441 0.05544 0.05590 Eigenvalues --- 0.05775 0.05928 0.06034 0.06626 0.07089 Eigenvalues --- 0.07377 0.08473 0.08555 0.09759 0.12652 Eigenvalues --- 0.15031 0.15465 0.15783 0.15898 0.15949 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16020 0.16048 0.16140 0.16875 0.18391 Eigenvalues --- 0.18941 0.19441 0.20631 0.21997 0.22041 Eigenvalues --- 0.22518 0.22921 0.23239 0.23383 0.23868 Eigenvalues --- 0.24108 0.24445 0.24689 0.24929 0.24984 Eigenvalues --- 0.25073 0.25356 0.25784 0.25854 0.26870 Eigenvalues --- 0.27482 0.28109 0.29294 0.29461 0.30774 Eigenvalues --- 0.31995 0.33584 0.34399 0.34455 0.34544 Eigenvalues --- 0.34610 0.34658 0.34767 0.34842 0.35333 Eigenvalues --- 0.35414 0.35452 0.35485 0.35490 0.35494 Eigenvalues --- 0.35674 0.35859 0.35971 0.36399 0.36956 Eigenvalues --- 0.39534 0.40193 0.40989 0.41732 0.42312 Eigenvalues --- 0.42871 0.43933 0.45371 0.45637 0.46597 Eigenvalues --- 0.46766 0.46788 0.47034 0.47503 0.47602 Eigenvalues --- 0.47980 0.48135 0.49188 0.51367 0.52098 Eigenvalues --- 0.52773 0.53899 0.54812 0.56726 0.59199 Eigenvalues --- 0.63009 0.67724 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.72461133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10360226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 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2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.424584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815040 2.790371 3 9 0 2.386532 9.352715 -0.045695 4 8 0 1.084103 8.429513 4.475448 5 7 0 1.111884 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949387 7 7 0 2.690780 12.639386 4.570849 8 7 0 -0.488455 7.380329 6.491853 9 7 0 3.765267 4.201931 11.975030 10 6 0 3.039184 11.819600 5.596145 11 6 0 1.470187 12.222792 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053786 9.196370 4.180117 14 6 0 -1.351951 8.342820 4.378004 15 6 0 -1.367109 7.117283 3.454779 16 6 0 -1.474116 7.894581 5.808754 17 6 0 -2.183384 7.277734 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684201 11.264259 20 6 0 0.124249 6.435524 8.682216 21 6 0 -0.110092 6.365457 10.063854 22 6 0 0.820325 5.789940 10.913492 23 6 0 2.016642 5.276177 10.391301 24 6 0 2.266350 5.347904 9.013792 25 6 0 1.326210 5.922810 8.172840 26 6 0 0.068952 9.647074 2.728423 27 6 0 1.185570 9.288433 1.971344 28 6 0 1.298754 9.714392 0.656569 29 6 0 0.333102 10.497237 0.042740 30 6 0 -0.785515 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993494 11.875788 6.102706 33 1 0 0.819241 12.621139 3.514909 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211282 8.976492 4.142137 36 1 0 -2.733582 7.069879 8.959577 37 1 0 -1.020155 6.779473 10.485422 38 1 0 0.631324 5.743122 11.980528 39 1 0 3.191615 4.950931 8.610010 40 1 0 1.514963 5.971741 7.106328 41 1 0 1.959746 8.677230 2.417919 42 1 0 0.455426 10.811351 -0.987687 43 1 0 -1.573380 11.472714 0.357952 44 1 0 -0.940695 11.088953 4.832313 45 1 0 -0.255089 10.114679 6.144215 46 1 0 -0.485821 6.497253 3.634457 47 1 0 -2.261075 6.515258 3.636680 48 1 0 -1.369395 7.424943 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923876 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246414 4.794722 0.000000 5 N 5.444978 3.889968 5.610909 2.849369 0.000000 6 N 5.931013 5.191591 6.206966 3.088519 1.350426 7 N 7.631364 5.337295 5.675143 4.507054 2.192135 8 N 2.556132 5.270496 7.409143 2.763986 4.380976 9 N 9.349678 12.700826 13.150259 9.016918 10.175138 10 C 7.212572 5.853096 6.192078 4.070749 2.082826 11 C 6.597622 4.029098 5.271992 3.817851 1.345972 12 C 4.088582 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715816 3.809642 5.598241 2.961782 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266032 17 C 1.714858 6.343733 9.527853 4.980219 5.923949 18 C 2.543405 6.357611 8.778617 4.076003 5.343197 19 C 8.189469 11.583979 12.250042 7.982081 9.174993 20 C 3.983144 7.641964 9.476516 4.753336 6.055170 21 C 4.699786 8.733157 10.833274 6.075912 7.048723 22 C 6.074299 9.959012 11.629710 6.963141 7.959524 23 C 6.765145 10.226127 11.210971 6.768344 8.007219 24 C 6.297210 9.317114 9.905921 5.611648 7.147279 25 C 4.981844 7.997368 8.968436 4.473576 6.123576 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649260 3.666799 28 C 7.594936 4.078694 1.344339 4.034950 4.685624 29 C 7.842460 3.617508 2.352515 4.948574 5.159374 30 C 6.929467 2.343837 3.609875 4.799047 4.719770 31 C 5.609128 1.354765 4.068523 3.687353 3.687197 32 H 7.998007 6.928167 6.837474 4.794719 3.124972 33 H 6.782705 3.424330 5.081033 4.308424 2.136281 34 H 4.104965 4.782221 5.739476 0.977566 3.239585 35 H 2.844741 2.291909 6.230520 3.357059 4.115882 36 H 2.449027 7.254365 10.607631 6.044066 6.847552 37 H 4.424021 8.743944 11.363606 6.578018 7.298284 38 H 6.770949 10.821218 12.678326 7.984230 8.807389 39 H 7.122508 9.756649 9.743977 5.799719 7.475646 40 H 4.925973 7.377583 7.958772 3.625991 5.627366 41 H 6.561606 4.513961 2.589947 2.249786 3.780761 42 H 8.875956 4.504995 2.596948 5.992848 6.128867 43 H 7.371091 2.555355 4.509793 5.768627 5.449576 44 H 4.153646 2.315877 6.154666 3.361514 2.072642 45 H 3.494995 3.844203 6.773016 2.723602 2.043562 46 H 4.209499 4.652274 5.472440 2.627843 5.186464 47 H 3.464349 4.390144 6.573531 3.944378 5.962189 48 H 4.611210 3.469283 4.882160 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186709 11.276837 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203731 1.321983 5.672332 11.349263 2.086855 12 C 2.433712 3.603048 3.376434 10.050670 3.472778 13 C 3.299761 4.420370 2.971711 10.014501 4.295688 14 C 4.610607 5.902654 2.477977 10.052247 5.731835 15 C 5.742885 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028378 8.039326 2.306679 7.760711 7.344409 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543059 8.796600 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339923 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376910 8.549011 4.252045 3.511258 7.359378 25 C 5.543346 7.742659 2.871078 4.833950 6.659262 26 C 4.030779 4.384341 4.428571 11.349540 4.665402 27 C 4.406748 4.500219 5.184421 11.515254 4.793942 28 C 5.494157 5.080838 6.533950 12.828814 5.644502 29 C 6.186653 5.536354 7.209794 13.920854 6.317581 30 C 5.925643 5.438113 6.691542 13.794181 6.220042 31 C 4.916588 4.881699 5.366661 12.575041 5.443488 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232568 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040923 1.913831 8.166087 4.395261 35 H 5.086418 6.134394 3.322203 10.948505 6.145307 36 H 6.897804 8.927711 3.350617 7.717067 8.197399 37 H 6.908682 9.115470 4.073368 5.635860 8.110866 38 H 8.098140 10.329721 5.836086 3.492405 9.136833 39 H 6.639055 8.699310 4.891981 3.494773 7.502349 40 H 5.135283 7.229708 2.524952 5.648040 6.229074 41 H 4.196355 4.568172 4.926721 10.706380 4.597912 42 H 7.135029 6.263852 8.282894 14.922182 7.144173 43 H 6.722197 6.106774 7.453148 14.707887 6.988186 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978067 2.990742 9.638745 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088570 6.954192 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544349 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969500 2.522786 1.504290 2.481298 17 C 7.213446 4.789397 4.818326 3.915602 4.672954 18 C 6.677298 4.387645 4.271201 3.671005 4.347085 19 C 10.386742 8.973215 8.930554 8.920799 9.263590 20 C 7.394470 5.368950 5.284208 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769431 22 C 9.262780 7.492138 7.596458 7.344970 7.885373 23 C 9.267938 7.684051 7.631080 7.543968 7.934405 24 C 8.384571 6.840131 6.599859 6.599406 6.872798 25 C 7.406753 5.641331 5.344381 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537944 2.998284 27 C 3.744884 3.587159 2.534395 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656370 29 C 4.714870 5.089184 4.354288 5.125956 5.094784 30 C 4.376790 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459515 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662676 1.923721 2.474488 3.070482 35 H 4.910279 2.737407 2.169004 1.093445 2.154471 36 H 8.131233 5.747429 5.877627 4.951776 5.672062 37 H 8.621559 6.564245 6.821446 6.313058 7.047299 38 H 10.098446 8.352989 8.558078 8.275879 8.863997 39 H 8.636378 7.297486 6.941205 7.075223 7.214669 40 H 6.860201 5.154813 4.628381 4.613563 4.790868 41 H 4.034883 3.827192 2.725648 3.862783 3.817915 42 H 5.547684 6.137418 5.438167 6.176641 6.058323 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225351 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711357 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545171 4.944424 3.764594 2.452725 2.425172 25 C 4.161563 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248109 5.757349 10.294210 6.764966 27 C 4.872625 7.237430 6.552719 10.525250 7.368941 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579268 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968249 12.734348 9.098615 31 C 4.533759 6.861611 6.616153 11.494362 7.770745 32 H 6.769873 7.943546 7.060144 8.909863 7.156913 33 H 5.732500 7.626454 7.224901 11.301358 8.089864 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729840 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187177 5.883434 4.634025 2.675917 3.408514 40 H 3.783597 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272423 9.759355 6.901862 42 H 7.643447 10.059095 9.631007 13.929493 10.619066 43 H 6.521052 8.785504 8.671499 13.629894 9.876669 44 H 3.382600 5.142282 5.011114 9.887904 6.132720 45 H 2.554877 3.925605 3.539296 8.134947 4.485702 46 H 2.767096 4.797414 4.188655 8.574383 5.084866 47 H 2.690677 4.482418 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034265 7.925736 6.715096 27 C 8.701221 9.609104 9.364004 8.141986 7.057319 28 C 10.084504 10.992483 10.722785 9.478694 8.418502 29 C 10.848537 11.856192 11.712664 10.522968 9.381373 30 C 10.332900 11.440596 11.459995 10.364842 9.134175 31 C 8.979209 10.110795 10.191783 9.149162 7.886782 32 H 7.930565 8.381540 8.115101 7.353280 6.843815 33 H 9.104169 10.069970 10.132472 9.232106 8.174407 34 H 5.107217 6.002239 5.849498 4.732811 3.539543 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291461 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044859 8.668634 7.394860 6.411498 42 H 11.925701 12.922298 12.749781 11.539423 10.419757 43 H 11.064801 12.224695 12.326939 11.277429 10.014066 44 H 7.097207 8.255996 8.569513 7.792917 6.556448 45 H 5.425980 6.527318 6.827123 6.108541 4.918088 46 H 6.441715 7.429042 7.308098 6.150829 4.920402 47 H 6.779213 7.935560 8.090679 7.125562 5.813463 48 H 7.832417 8.935364 8.935489 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212632 7.220861 33 H 3.166474 3.691032 4.104780 4.099177 3.622096 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302288 8.313671 9.601725 10.033011 9.219314 37 H 8.341483 9.146018 10.516532 11.167035 10.526936 38 H 10.057761 10.632976 12.018672 12.853066 12.391364 39 H 8.148488 8.179855 9.462067 10.598619 10.582407 40 H 5.896191 6.121847 7.460132 8.471787 8.316529 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653790 4.733129 5.437917 5.221185 47 H 4.007771 4.726860 5.638077 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435405 5.026378 4.977343 0.000000 35 H 2.834333 7.123832 4.781311 3.478079 0.000000 36 H 7.859567 8.747115 8.548885 5.221556 5.207273 37 H 9.149684 8.385542 9.278819 5.635476 6.817840 38 H 11.045411 9.135785 10.909130 7.025675 8.942900 39 H 9.444192 7.408322 9.508959 5.021409 8.084449 40 H 7.128740 6.481369 7.589256 2.755636 5.630262 41 H 3.369568 5.286261 4.249536 3.171775 4.523268 42 H 3.390737 7.995287 4.866319 6.933454 6.065734 43 H 2.136404 8.009666 4.124306 6.557336 4.578001 44 H 2.810309 5.155505 2.679649 3.643638 2.559926 45 H 4.108169 4.599314 3.788110 2.557236 3.021668 46 H 4.247580 7.421937 6.262544 2.649829 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513093 48 H 3.063716 7.888862 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302389 4.959814 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807150 10.090449 7.331084 5.431268 42 H 11.095785 12.250127 13.924528 11.573549 9.489864 43 H 9.732367 11.175787 13.144322 11.547090 9.237919 44 H 6.033383 7.108838 9.063450 8.307966 6.114512 45 H 4.831148 5.527658 7.345664 6.680135 4.606808 46 H 5.808376 6.877564 8.454207 6.377364 4.041433 47 H 5.372531 6.965268 8.864646 7.544068 5.156775 48 H 6.703189 8.112404 9.924595 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494719 6.392308 6.055863 4.767124 4.408843 47 H 4.896410 6.871722 5.983256 4.908322 4.823645 48 H 3.556900 5.129986 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191523872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000064 0.000000429 0.000000073 2 9 0.000000318 0.000000885 0.000000531 3 9 -0.000000137 0.000000606 0.000000017 4 8 -0.000000086 0.000000042 -0.000000095 5 7 0.000000567 0.000000085 0.000000316 6 7 0.000000577 -0.000000491 0.000000524 7 7 0.000000492 -0.000000263 0.000000451 8 7 -0.000000233 0.000000088 -0.000000051 9 7 -0.000000435 -0.000001809 -0.000000950 10 6 0.000000548 -0.000000670 0.000000457 11 6 0.000000647 0.000000099 0.000000608 12 6 0.000000364 -0.000000027 0.000000323 13 6 0.000000152 0.000000360 0.000000165 14 6 -0.000000056 0.000000481 0.000000110 15 6 -0.000000386 0.000000639 -0.000000160 16 6 -0.000000102 0.000000187 -0.000000131 17 6 0.000000007 0.000000062 -0.000000155 18 6 -0.000000148 -0.000000391 -0.000000084 19 6 -0.000000378 -0.000001528 -0.000000813 20 6 -0.000000231 -0.000000480 -0.000000339 21 6 -0.000000141 -0.000000744 -0.000000463 22 6 -0.000000143 -0.000001048 -0.000000540 23 6 -0.000000401 -0.000001156 -0.000000673 24 6 -0.000000456 -0.000000989 -0.000000719 25 6 -0.000000292 -0.000000683 -0.000000451 26 6 0.000000078 0.000000532 0.000000183 27 6 0.000000003 0.000000455 0.000000039 28 6 -0.000000069 0.000000652 0.000000219 29 6 0.000000088 0.000000981 0.000000311 30 6 0.000000172 0.000001041 0.000000471 31 6 0.000000080 0.000000864 0.000000429 32 1 0.000000684 -0.000000784 0.000000411 33 1 0.000000698 0.000000241 0.000000769 34 1 -0.000000190 -0.000000042 -0.000000076 35 1 0.000000031 0.000000756 0.000000207 36 1 -0.000000050 -0.000000054 -0.000000059 37 1 -0.000000047 -0.000000620 -0.000000234 38 1 -0.000000146 -0.000001209 -0.000000506 39 1 -0.000000501 -0.000001105 -0.000000772 40 1 -0.000000399 -0.000000540 -0.000000512 41 1 -0.000000164 0.000000268 -0.000000071 42 1 0.000000075 0.000001124 0.000000397 43 1 0.000000260 0.000001263 0.000000631 44 1 0.000000437 0.000000345 0.000000494 45 1 0.000000317 0.000000016 0.000000352 46 1 -0.000000482 0.000000488 -0.000000320 47 1 -0.000000484 0.000000787 -0.000000223 48 1 -0.000000375 0.000000857 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000530 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 0.000000047 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= 3.68D-11 DEPred=-1.42D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00267 0.00301 0.00400 0.00505 Eigenvalues --- 0.00806 0.00943 0.01261 0.01371 0.01623 Eigenvalues --- 0.01793 0.01891 0.02045 0.02066 0.02071 Eigenvalues --- 0.02128 0.02139 0.02172 0.02181 0.02181 Eigenvalues --- 0.02184 0.02202 0.02211 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02304 0.02415 Eigenvalues --- 0.02458 0.02491 0.03089 0.04554 0.04654 Eigenvalues --- 0.04825 0.05066 0.05438 0.05546 0.05590 Eigenvalues --- 0.05728 0.05968 0.06063 0.06631 0.07089 Eigenvalues --- 0.07380 0.08484 0.08572 0.09769 0.12637 Eigenvalues --- 0.14984 0.15466 0.15803 0.15918 0.15955 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16052 0.16139 0.16877 0.18430 Eigenvalues --- 0.19030 0.19492 0.20632 0.22034 0.22090 Eigenvalues --- 0.22625 0.22917 0.23199 0.23339 0.23848 Eigenvalues --- 0.24103 0.24476 0.24685 0.24924 0.24982 Eigenvalues --- 0.25070 0.25301 0.25798 0.25910 0.26782 Eigenvalues --- 0.27451 0.28095 0.29256 0.29443 0.30773 Eigenvalues --- 0.32049 0.33598 0.34415 0.34458 0.34545 Eigenvalues --- 0.34641 0.34667 0.34777 0.34851 0.35334 Eigenvalues --- 0.35414 0.35453 0.35487 0.35491 0.35495 Eigenvalues --- 0.35675 0.35853 0.35972 0.36407 0.37016 Eigenvalues --- 0.39523 0.40256 0.41010 0.41740 0.42315 Eigenvalues --- 0.42869 0.43944 0.45364 0.45661 0.46600 Eigenvalues --- 0.46767 0.46816 0.47083 0.47505 0.47598 Eigenvalues --- 0.47979 0.48156 0.49202 0.51404 0.52168 Eigenvalues --- 0.52716 0.53825 0.54820 0.56584 0.59199 Eigenvalues --- 0.62853 0.67800 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.51195374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09741933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 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3.14030 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.086580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790372 3 9 0 2.386542 9.352731 -0.045693 4 8 0 1.084109 8.429512 4.475448 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119620 10.938335 5.949372 7 7 0 2.690750 12.639415 4.570851 8 7 0 -0.488452 7.380320 6.491850 9 7 0 3.765254 4.201911 11.975033 10 6 0 3.039174 11.819619 5.596132 11 6 0 1.470159 12.222812 4.280614 12 6 0 -0.110306 10.438747 5.112235 13 6 0 -0.053781 9.196366 4.180116 14 6 0 -1.351944 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474111 7.894575 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771735 19 6 0 2.981013 4.684184 11.264262 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110074 6.365492 10.063859 22 6 0 0.820340 5.789972 10.913498 23 6 0 2.016637 5.276166 10.391303 24 6 0 2.266329 5.347855 9.013789 25 6 0 1.326192 5.922766 8.172836 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971345 28 6 0 1.298761 9.714401 0.656571 29 6 0 0.333107 10.497243 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875810 6.102684 33 1 0 0.819202 12.621163 3.514931 34 1 0 0.904853 7.986687 5.328331 35 1 0 -2.211276 8.976482 4.142132 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020122 6.779543 10.485429 38 1 0 0.631352 5.743184 11.980537 39 1 0 3.191578 4.950849 8.610004 40 1 0 1.514932 5.971668 7.106320 41 1 0 1.959755 8.677238 2.417920 42 1 0 0.455431 10.811360 -0.987684 43 1 0 -1.573380 11.472711 0.357954 44 1 0 -0.940702 11.088941 4.832317 45 1 0 -0.255085 10.114671 6.144217 46 1 0 -0.485809 6.497246 3.634457 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369382 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444965 3.889962 5.610906 2.849375 0.000000 6 N 5.931009 5.191584 6.206947 3.088516 1.350426 7 N 7.631349 5.337282 5.675148 4.507070 2.192134 8 N 2.556132 5.270495 7.409147 2.763988 4.380983 9 N 9.349677 12.700828 13.150272 9.016924 10.175158 10 C 7.212566 5.853085 6.192064 4.070754 2.082825 11 C 6.597603 4.029088 5.272006 3.817869 1.345972 12 C 4.088567 3.016210 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598247 2.961782 5.058414 16 C 1.737637 4.232559 7.162777 2.933998 4.266032 17 C 1.714858 6.343724 9.527855 4.980217 5.923939 18 C 2.543405 6.357606 8.778621 4.076003 5.343197 19 C 8.189468 11.583981 12.250053 7.982087 9.175011 20 C 3.983144 7.641961 9.476522 4.753338 6.055176 21 C 4.699787 8.733143 10.833269 6.075902 7.048702 22 C 6.074299 9.959000 11.629708 6.963134 7.959511 23 C 6.765144 10.226127 11.210981 6.768348 8.007234 24 C 6.297209 9.317126 9.905942 5.611666 7.147320 25 C 4.981842 7.997379 8.968456 4.473595 6.123617 26 C 5.266991 2.375272 3.626783 2.359044 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034952 4.685620 29 C 7.842456 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719763 31 C 5.609121 1.354765 4.068523 3.687353 3.687191 32 H 7.998004 6.928157 6.837452 4.794722 3.124972 33 H 6.782679 3.424318 5.081067 4.308446 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239591 35 H 2.844739 2.291907 6.230519 3.357058 4.115880 36 H 2.449028 7.254356 10.607633 6.044064 6.847539 37 H 4.424022 8.743918 11.363590 6.577997 7.298238 38 H 6.770950 10.821200 12.678317 7.984216 8.807360 39 H 7.122506 9.756670 9.744010 5.799748 7.475709 40 H 4.925970 7.377605 7.958805 3.626030 5.627435 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875952 4.504996 2.596948 5.992850 6.128861 43 H 7.371083 2.555355 4.509793 5.768628 5.449569 44 H 4.153622 2.315876 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723599 2.043562 46 H 4.209506 4.652276 5.472449 2.627843 5.186468 47 H 3.464361 4.390144 6.573537 3.944378 5.962191 48 H 4.611217 3.469286 4.882165 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438605 0.000000 9 N 9.186736 11.276876 7.632929 0.000000 10 C 1.321749 1.358184 5.740542 9.962281 0.000000 11 C 2.203732 1.321983 5.672341 11.349291 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420375 2.971712 10.014506 4.295688 14 C 4.610607 5.902657 2.477977 10.052248 5.731836 15 C 5.742884 6.943039 3.172543 10.365093 6.790632 16 C 4.711597 6.433659 1.304840 8.894367 5.985058 17 C 6.028379 8.039318 2.306679 7.760709 7.344408 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632519 7.872645 2.462875 5.393382 6.856325 21 C 6.543044 8.796582 3.732599 4.832374 7.721777 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197327 9.410075 5.090056 2.592275 8.176553 24 C 6.376962 8.549074 4.252048 3.511258 7.359443 25 C 5.543397 7.742718 2.871082 4.833950 6.659323 26 C 4.030768 4.384342 4.428573 11.349547 4.665394 27 C 4.406733 4.500224 5.184425 11.515263 4.793932 28 C 5.494139 5.080839 6.533953 12.828824 5.644488 29 C 6.186636 5.536349 7.209796 13.920862 6.317565 30 C 5.925629 5.438103 6.691542 13.794188 6.220027 31 C 4.916577 4.881691 5.366661 12.575046 5.443477 32 H 2.100892 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167531 12.293753 3.146768 34 H 3.251703 5.040940 1.913832 8.166093 4.395271 35 H 5.086418 6.134390 3.322203 10.948507 6.145305 36 H 6.897802 8.927698 3.350617 7.717063 8.197395 37 H 6.908642 9.115421 4.073362 5.635861 8.110824 38 H 8.098117 10.329694 5.836083 3.492405 9.136810 39 H 6.639130 8.699404 4.891986 3.494772 7.502443 40 H 5.135364 7.229799 2.524960 5.648040 6.229166 41 H 4.196340 4.568184 4.926726 10.706390 4.597906 42 H 7.135012 6.263845 8.282897 14.922191 7.144155 43 H 6.722184 6.106759 7.453148 14.707892 6.988170 44 H 3.261298 3.957244 4.088086 10.981603 4.117854 45 H 2.521034 4.186617 2.766221 9.226174 3.749585 46 H 5.645384 6.978080 2.990740 9.638740 6.678423 47 H 6.640982 7.930861 3.470234 10.544962 7.750377 48 H 6.088565 6.954197 4.179703 11.327551 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544347 1.566186 0.000000 15 C 5.899030 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386767 8.973220 8.930558 8.920800 9.263587 20 C 7.394478 5.368947 5.284209 4.933881 5.478598 21 C 8.381602 6.411707 6.529582 6.146627 6.769435 22 C 9.262767 7.492120 7.596449 7.344967 7.885375 23 C 9.267958 7.684054 7.631084 7.543969 7.934402 24 C 8.384621 6.840153 6.599874 6.599410 6.872791 25 C 7.406801 5.641355 5.344398 5.237348 5.562441 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664789 28 C 4.410804 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596360 4.874735 5.922526 34 H 4.400231 2.662675 1.923720 2.474487 3.070480 35 H 4.910275 2.737407 2.169003 1.093445 2.154471 36 H 8.131215 5.747414 5.877623 4.951777 5.672069 37 H 8.621508 6.564202 6.821423 6.313050 7.047306 38 H 10.098416 8.352961 8.558063 8.275875 8.864001 39 H 8.636455 7.297524 6.941230 7.075229 7.214659 40 H 6.860279 5.154859 4.628413 4.613571 4.790854 41 H 4.034901 3.827192 2.725649 3.862786 3.817920 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021259 5.080635 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084853 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171648 1.093022 48 H 5.881816 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327810 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294216 6.764967 27 C 4.872626 7.237430 6.552721 10.525258 7.368945 28 C 6.127442 8.530598 7.905710 11.859855 8.748800 29 C 6.579268 8.992416 8.554670 12.912225 9.548912 30 C 5.875055 8.223345 7.968248 12.734353 9.098615 31 C 4.533757 6.861606 6.616151 11.494366 7.770744 32 H 6.769880 7.943550 7.060158 8.909908 7.156936 33 H 5.732497 7.626434 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102974 3.776771 35 H 2.119329 4.264046 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607546 2.940497 37 H 4.829153 2.741831 2.729838 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674964 3.408138 39 H 6.187181 5.883430 4.634025 2.675917 3.408513 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888940 7.132972 6.272427 9.759365 6.901868 42 H 7.643447 10.059093 9.631008 13.929502 10.619068 43 H 6.521050 8.785498 8.671496 13.629899 9.876668 44 H 3.382591 5.142261 5.011103 9.887905 6.132712 45 H 2.554875 3.925591 3.539288 8.134948 4.485697 46 H 2.767096 4.797420 4.188656 8.574379 5.084865 47 H 2.690678 4.482427 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403615 10.242143 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034269 7.925752 6.715113 27 C 8.701214 9.609099 9.364011 8.142006 7.057338 28 C 10.084497 10.992479 10.722793 9.478714 8.418520 29 C 10.848528 11.856186 11.712670 10.522986 9.381390 30 C 10.332888 11.440588 11.459999 10.364857 9.134190 31 C 8.979197 10.110786 10.191786 9.149177 7.886796 32 H 7.930557 8.381541 8.115140 7.353354 6.843883 33 H 9.104143 10.069954 10.132488 9.232152 8.174450 34 H 5.107208 6.002232 5.849502 4.732827 3.539563 35 H 6.804350 8.074401 8.403555 7.546452 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044857 8.668643 7.394882 6.411519 42 H 11.925692 12.922292 12.749787 11.539441 10.419774 43 H 11.064788 12.224686 12.326942 11.277443 10.014080 44 H 7.097179 8.255974 8.569512 7.792934 6.556465 45 H 5.425953 6.527297 6.827122 6.108560 4.918109 46 H 6.441719 7.429045 7.308094 6.150819 4.920392 47 H 6.779223 7.935567 8.090675 7.125548 5.813449 48 H 7.832420 8.935366 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212610 7.220842 33 H 3.166492 3.691061 4.104809 4.099197 3.622104 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341461 9.145999 10.516513 11.167015 10.526913 38 H 10.057747 10.632965 12.018661 12.853054 12.391349 39 H 8.148514 8.179886 9.462097 10.598647 10.582432 40 H 5.896222 6.121881 7.460164 8.471817 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653797 4.733137 5.437924 5.221190 47 H 4.007773 4.726865 5.638081 5.958386 5.404079 48 H 2.666552 3.192121 3.927102 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834331 7.123832 4.781304 3.478077 0.000000 36 H 7.859560 8.747117 8.548860 5.221554 5.207273 37 H 9.149660 8.385504 9.278765 5.635457 6.817830 38 H 11.045395 9.135766 10.909096 7.025664 8.942894 39 H 9.444216 7.408428 9.509030 5.021435 8.084457 40 H 7.128767 6.481468 7.589328 2.755675 5.630271 41 H 3.369568 5.286248 4.249569 3.171778 4.523268 42 H 3.390737 7.995263 4.866339 6.933455 6.065732 43 H 2.136404 8.009647 4.124305 6.557336 4.577998 44 H 2.810311 5.155505 2.679640 3.643635 2.559921 45 H 4.108171 4.599317 3.788105 2.557233 3.021672 46 H 4.247584 7.421941 6.262563 2.649827 3.062937 47 H 4.427274 8.598619 6.839960 3.879414 2.513093 48 H 3.063720 7.888859 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958922 2.472707 0.000000 41 H 8.210007 8.807134 10.090440 7.331117 5.431305 42 H 11.095782 12.250107 13.924515 11.573578 9.489893 43 H 9.732360 11.175763 13.144306 11.547114 9.237943 44 H 6.033360 7.108790 9.063417 8.307998 6.114549 45 H 4.831132 5.527611 7.345632 6.680169 4.606851 46 H 5.808383 6.877572 8.454213 6.377350 4.041414 47 H 5.372543 6.965286 8.864659 7.544047 5.156748 48 H 6.703196 8.112408 9.924598 8.087624 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494727 6.392315 6.055868 4.767122 4.408842 47 H 4.896415 6.871726 5.983257 4.908317 4.823645 48 H 3.556903 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188055582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000024 0.000000318 0.000000199 2 9 0.000000261 0.000000918 0.000000520 3 9 -0.000000145 0.000000593 0.000000028 4 8 -0.000000007 0.000000032 -0.000000185 5 7 0.000000293 -0.000000231 0.000000595 6 7 0.000000439 -0.000000320 0.000000212 7 7 0.000000960 -0.000000290 0.000000717 8 7 -0.000000088 -0.000000126 -0.000000334 9 7 -0.000000487 -0.000001767 -0.000000998 10 6 0.000000631 -0.000000437 0.000000383 11 6 0.000000598 -0.000000130 0.000000614 12 6 0.000000429 0.000000253 0.000000326 13 6 0.000000033 0.000000388 0.000000133 14 6 -0.000000145 0.000000354 0.000000021 15 6 -0.000000380 0.000000753 -0.000000119 16 6 -0.000000145 0.000000369 0.000000088 17 6 -0.000000211 0.000000034 -0.000000119 18 6 -0.000000155 -0.000000057 -0.000000150 19 6 -0.000000349 -0.000001541 -0.000000793 20 6 -0.000000193 -0.000000557 -0.000000414 21 6 -0.000000175 -0.000000719 -0.000000316 22 6 -0.000000236 -0.000001080 -0.000000507 23 6 -0.000000305 -0.000001212 -0.000000624 24 6 -0.000000382 -0.000000962 -0.000000679 25 6 -0.000000354 -0.000000650 -0.000000570 26 6 0.000000075 0.000000523 0.000000220 27 6 -0.000000062 0.000000441 0.000000126 28 6 -0.000000093 0.000000717 0.000000110 29 6 0.000000104 0.000000944 0.000000374 30 6 0.000000179 0.000001026 0.000000525 31 6 0.000000162 0.000000836 0.000000331 32 1 0.000000624 -0.000000794 0.000000374 33 1 0.000000609 0.000000301 0.000000635 34 1 -0.000000063 -0.000000192 0.000000009 35 1 0.000000012 0.000000701 0.000000230 36 1 -0.000000096 -0.000000074 -0.000000111 37 1 -0.000000047 -0.000000667 -0.000000227 38 1 -0.000000174 -0.000001221 -0.000000508 39 1 -0.000000469 -0.000001081 -0.000000804 40 1 -0.000000362 -0.000000496 -0.000000525 41 1 -0.000000137 0.000000222 -0.000000036 42 1 0.000000070 0.000001119 0.000000409 43 1 0.000000266 0.000001262 0.000000623 44 1 0.000000438 0.000000352 0.000000564 45 1 0.000000329 -0.000000004 0.000000302 46 1 -0.000000456 0.000000479 -0.000000308 47 1 -0.000000455 0.000000811 -0.000000220 48 1 -0.000000367 0.000000860 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000048 Search for a local minimum. Step number 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= -4.55D-11 DEPred=-1.09D-11 R= 4.19D+00 Trust test= 4.19D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00259 0.00306 0.00398 0.00538 Eigenvalues --- 0.00799 0.00937 0.01229 0.01389 0.01622 Eigenvalues --- 0.01794 0.01889 0.02043 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02172 0.02179 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02302 0.02409 Eigenvalues --- 0.02458 0.02490 0.03090 0.04539 0.04659 Eigenvalues --- 0.04809 0.05063 0.05448 0.05545 0.05587 Eigenvalues --- 0.05777 0.05938 0.06043 0.06637 0.07105 Eigenvalues --- 0.07382 0.08478 0.08554 0.09765 0.12637 Eigenvalues --- 0.15031 0.15462 0.15791 0.15894 0.15948 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16021 0.16054 0.16146 0.16893 0.18394 Eigenvalues --- 0.18950 0.19413 0.20606 0.22002 0.22044 Eigenvalues --- 0.22498 0.22923 0.23183 0.23366 0.23849 Eigenvalues --- 0.24109 0.24468 0.24693 0.24917 0.24978 Eigenvalues --- 0.25078 0.25269 0.25796 0.25894 0.26821 Eigenvalues --- 0.27427 0.28098 0.29304 0.29466 0.30801 Eigenvalues --- 0.32045 0.33624 0.34414 0.34462 0.34544 Eigenvalues --- 0.34608 0.34674 0.34784 0.34868 0.35334 Eigenvalues --- 0.35414 0.35453 0.35486 0.35492 0.35497 Eigenvalues --- 0.35676 0.35865 0.35974 0.36408 0.37007 Eigenvalues --- 0.39512 0.40248 0.41024 0.41749 0.42311 Eigenvalues --- 0.42867 0.43923 0.45370 0.45616 0.46606 Eigenvalues --- 0.46767 0.46801 0.47010 0.47516 0.47611 Eigenvalues --- 0.47985 0.48226 0.49240 0.51357 0.52083 Eigenvalues --- 0.52704 0.53822 0.54717 0.56485 0.59195 Eigenvalues --- 0.62981 0.67693 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.40959616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10390255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00002 -0.00002 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 -0.00000 -0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D50 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07046 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05744 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04483 0.00000 0.00000 0.00000 0.00000 1.04484 D54 1.00754 -0.00000 0.00000 -0.00000 -0.00000 1.00754 D55 3.10268 -0.00000 0.00000 -0.00000 -0.00000 3.10268 D56 -1.09009 -0.00000 0.00000 -0.00000 -0.00000 -1.09009 D57 -1.13224 0.00000 0.00000 -0.00000 -0.00000 -1.13224 D58 0.96290 0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05332 0.00000 0.00000 -0.00000 -0.00000 3.05332 D60 3.08641 -0.00000 0.00000 -0.00000 -0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 -0.00000 -0.00000 -1.10164 D62 0.98878 0.00000 0.00000 -0.00000 -0.00000 0.98877 D63 2.36211 0.00000 0.00000 0.00001 0.00001 2.36212 D64 -0.80772 0.00000 0.00000 0.00001 0.00001 -0.80772 D65 -1.77013 0.00000 0.00000 0.00001 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0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.065585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815039 2.790371 3 9 0 2.386532 9.352717 -0.045695 4 8 0 1.084103 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119616 10.938331 5.949388 7 7 0 2.690780 12.639385 4.570850 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765267 4.201931 11.975030 10 6 0 3.039183 11.819600 5.596146 11 6 0 1.470187 12.222791 4.280606 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351951 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474116 7.894581 5.808754 17 6 0 -2.183384 7.277735 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684201 11.264259 20 6 0 0.124249 6.435524 8.682216 21 6 0 -0.110091 6.365459 10.063854 22 6 0 0.820327 5.789942 10.913492 23 6 0 2.016642 5.276177 10.391301 24 6 0 2.266350 5.347902 9.013792 25 6 0 1.326210 5.922808 8.172839 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971344 28 6 0 1.298754 9.714393 0.656569 29 6 0 0.333102 10.497237 0.042740 30 6 0 -0.785516 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875787 6.102708 33 1 0 0.819242 12.621138 3.514909 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733582 7.069880 8.959577 37 1 0 -1.020154 6.779477 10.485422 38 1 0 0.631326 5.743126 11.980528 39 1 0 3.191614 4.950928 8.610009 40 1 0 1.514962 5.971737 7.106327 41 1 0 1.959746 8.677230 2.417919 42 1 0 0.455426 10.811352 -0.987687 43 1 0 -1.573381 11.472714 0.357952 44 1 0 -0.940695 11.088952 4.832312 45 1 0 -0.255090 10.114679 6.144215 46 1 0 -0.485820 6.497253 3.634457 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369395 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923876 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444977 3.889969 5.610910 2.849369 0.000000 6 N 5.931012 5.191591 6.206967 3.088519 1.350426 7 N 7.631363 5.337295 5.675143 4.507053 2.192135 8 N 2.556132 5.270496 7.409143 2.763986 4.380975 9 N 9.349678 12.700826 13.150260 9.016918 10.175138 10 C 7.212571 5.853096 6.192079 4.070748 2.082826 11 C 6.597621 4.029099 5.271992 3.817851 1.345972 12 C 4.088581 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715816 3.809642 5.598242 2.961782 5.058413 16 C 1.737637 4.232562 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527853 4.980219 5.923947 18 C 2.543405 6.357611 8.778617 4.076003 5.343196 19 C 8.189469 11.583979 12.250042 7.982081 9.174992 20 C 3.983144 7.641964 9.476516 4.753336 6.055169 21 C 4.699786 8.733156 10.833274 6.075911 7.048720 22 C 6.074299 9.959011 11.629710 6.963141 7.959522 23 C 6.765145 10.226127 11.210972 6.768343 8.007218 24 C 6.297210 9.317114 9.905922 5.611648 7.147279 25 C 4.981844 7.997368 8.968437 4.473576 6.123577 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649260 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685625 29 C 7.842460 3.617508 2.352515 4.948574 5.159375 30 C 6.929467 2.343837 3.609875 4.799048 4.719770 31 C 5.609128 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928168 6.837475 4.794719 3.124972 33 H 6.782704 3.424331 5.081032 4.308423 2.136281 34 H 4.104965 4.782221 5.739477 0.977566 3.239584 35 H 2.844741 2.291909 6.230520 3.357059 4.115882 36 H 2.449027 7.254365 10.607631 6.044066 6.847550 37 H 4.424021 8.743943 11.363605 6.578017 7.298280 38 H 6.770949 10.821217 12.678326 7.984229 8.807386 39 H 7.122507 9.756649 9.743979 5.799720 7.475648 40 H 4.925973 7.377583 7.958774 3.625993 5.627368 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504996 2.596948 5.992849 6.128868 43 H 7.371090 2.555355 4.509793 5.768628 5.449577 44 H 4.153646 2.315876 6.154666 3.361514 2.072642 45 H 3.494994 3.844203 6.773016 2.723602 2.043562 46 H 4.209499 4.652274 5.472440 2.627842 5.186464 47 H 3.464350 4.390144 6.573531 3.944378 5.962189 48 H 4.611211 3.469283 4.882161 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186708 11.276835 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962240 0.000000 11 C 2.203731 1.321983 5.672331 11.349262 2.086854 12 C 2.433712 3.603048 3.376434 10.050670 3.472778 13 C 3.299761 4.420369 2.971711 10.014501 4.295688 14 C 4.610607 5.902654 2.477977 10.052247 5.731835 15 C 5.742885 6.943032 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028377 8.039325 2.306679 7.760711 7.344407 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543056 8.796597 3.732602 4.832374 7.721787 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197303 9.410044 5.090055 2.592275 8.176520 24 C 6.376911 8.549011 4.252045 3.511258 7.359378 25 C 5.543346 7.742659 2.871078 4.833950 6.659262 26 C 4.030780 4.384341 4.428571 11.349540 4.665403 27 C 4.406749 4.500218 5.184422 11.515254 4.793942 28 C 5.494158 5.080838 6.533950 12.828814 5.644503 29 C 6.186654 5.536355 7.209794 13.920854 6.317582 30 C 5.925644 5.438114 6.691542 13.794181 6.220043 31 C 4.916588 4.881700 5.366661 12.575041 5.443489 32 H 2.100892 2.150984 6.359910 9.665626 1.081882 33 H 3.232568 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040923 1.913831 8.166087 4.395260 35 H 5.086417 6.134394 3.322203 10.948505 6.145306 36 H 6.897802 8.927710 3.350617 7.717066 8.197397 37 H 6.908677 9.115465 4.073368 5.635860 8.110862 38 H 8.098136 10.329717 5.836086 3.492405 9.136829 39 H 6.639057 8.699311 4.891982 3.494773 7.502350 40 H 5.135286 7.229711 2.524953 5.648040 6.229077 41 H 4.196356 4.568171 4.926721 10.706380 4.597912 42 H 7.135030 6.263852 8.282895 14.922182 7.144174 43 H 6.722198 6.106775 7.453148 14.707886 6.988187 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645385 6.978066 2.990742 9.638745 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789397 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271200 3.671005 4.347086 19 C 10.386741 8.973215 8.930554 8.920799 9.263590 20 C 7.394469 5.368950 5.284208 4.933881 5.478598 21 C 8.381622 6.411729 6.529593 6.146630 6.769432 22 C 9.262778 7.492137 7.596457 7.344970 7.885373 23 C 9.267937 7.684051 7.631080 7.543968 7.934405 24 C 8.384571 6.840132 6.599859 6.599406 6.872798 25 C 7.406753 5.641332 5.344382 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998284 27 C 3.744883 3.587159 2.534395 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662676 1.923721 2.474488 3.070482 35 H 4.910280 2.737407 2.169004 1.093445 2.154471 36 H 8.131232 5.747428 5.877627 4.951777 5.672063 37 H 8.621555 6.564243 6.821445 6.313057 7.047300 38 H 10.098443 8.352987 8.558077 8.275879 8.863997 39 H 8.636379 7.297488 6.941206 7.075223 7.214669 40 H 6.860203 5.154816 4.628383 4.613563 4.790867 41 H 4.034882 3.827192 2.725648 3.862784 3.817916 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248109 5.757349 10.294210 6.764966 27 C 4.872625 7.237430 6.552719 10.525250 7.368941 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579268 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968249 12.734347 9.098614 31 C 4.533759 6.861611 6.616153 11.494362 7.770744 32 H 6.769872 7.943544 7.060142 8.909861 7.156911 33 H 5.732500 7.626454 7.224900 11.301358 8.089863 34 H 2.428736 4.179006 3.163877 7.102968 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187177 5.883434 4.634025 2.675917 3.408514 40 H 3.783597 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272423 9.759355 6.901862 42 H 7.643447 10.059095 9.631007 13.929494 10.619066 43 H 6.521052 8.785504 8.671499 13.629894 9.876669 44 H 3.382600 5.142282 5.011114 9.887904 6.132720 45 H 2.554877 3.925604 3.539295 8.134947 4.485702 46 H 2.767096 4.797414 4.188656 8.574383 5.084866 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034265 7.925737 6.715097 27 C 8.701221 9.609104 9.364004 8.141987 7.057320 28 C 10.084504 10.992483 10.722785 9.478695 8.418502 29 C 10.848536 11.856191 11.712664 10.522969 9.381374 30 C 10.332899 11.440595 11.459995 10.364842 9.134176 31 C 8.979208 10.110794 10.191783 9.149163 7.886782 32 H 7.930561 8.381536 8.115099 7.353280 6.843815 33 H 9.104167 10.069969 10.132472 9.232106 8.174408 34 H 5.107216 6.002238 5.849497 4.732811 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044859 8.668634 7.394861 6.411499 42 H 11.925700 12.922297 12.749781 11.539424 10.419758 43 H 11.064800 12.224694 12.326939 11.277429 10.014067 44 H 7.097206 8.255995 8.569513 7.792918 6.556449 45 H 5.425979 6.527317 6.827123 6.108542 4.918089 46 H 6.441715 7.429042 7.308098 6.150829 4.920402 47 H 6.779214 7.935560 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935489 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449316 7.212633 7.220862 33 H 3.166474 3.691031 4.104779 4.099176 3.622096 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302288 8.313671 9.601725 10.033011 9.219314 37 H 8.341481 9.146016 10.516531 11.167034 10.526934 38 H 10.057760 10.632975 12.018672 12.853066 12.391363 39 H 8.148489 8.179857 9.462068 10.598620 10.582408 40 H 5.896193 6.121848 7.460134 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437917 5.221185 47 H 4.007771 4.726860 5.638077 5.958382 5.404077 48 H 2.666549 3.192117 3.927098 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026377 4.977343 0.000000 35 H 2.834333 7.123832 4.781311 3.478078 0.000000 36 H 7.859566 8.747113 8.548885 5.221556 5.207273 37 H 9.149682 8.385536 9.278816 5.635474 6.817839 38 H 11.045410 9.135780 10.909127 7.025674 8.942899 39 H 9.444193 7.408323 9.508960 5.021410 8.084450 40 H 7.128741 6.481372 7.589258 2.755638 5.630263 41 H 3.369568 5.286262 4.249535 3.171776 4.523268 42 H 3.390737 7.995288 4.866319 6.933455 6.065734 43 H 2.136404 8.009667 4.124306 6.557336 4.578001 44 H 2.810309 5.155505 2.679650 3.643638 2.559926 45 H 4.108169 4.599314 3.788110 2.557236 3.021668 46 H 4.247580 7.421937 6.262543 2.649829 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063716 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807149 10.090449 7.331085 5.431270 42 H 11.095784 12.250126 13.924527 11.573550 9.489865 43 H 9.732366 11.175785 13.144321 11.547091 9.237920 44 H 6.033382 7.108836 9.063449 8.307967 6.114514 45 H 4.831147 5.527655 7.345662 6.680137 4.606811 46 H 5.808376 6.877564 8.454208 6.377364 4.041433 47 H 5.372532 6.965269 8.864647 7.544067 5.156773 48 H 6.703190 8.112405 9.924595 8.087631 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494719 6.392308 6.055863 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556900 5.129986 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191822027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000069 0.000000424 0.000000064 2 9 0.000000300 0.000000893 0.000000530 3 9 -0.000000141 0.000000606 0.000000022 4 8 -0.000000092 0.000000047 -0.000000101 5 7 0.000000578 0.000000079 0.000000312 6 7 0.000000565 -0.000000494 0.000000511 7 7 0.000000492 -0.000000271 0.000000464 8 7 -0.000000226 0.000000094 -0.000000068 9 7 -0.000000441 -0.000001802 -0.000000955 10 6 0.000000562 -0.000000655 0.000000458 11 6 0.000000645 0.000000102 0.000000603 12 6 0.000000345 -0.000000003 0.000000341 13 6 0.000000128 0.000000340 0.000000159 14 6 -0.000000056 0.000000497 0.000000098 15 6 -0.000000379 0.000000636 -0.000000163 16 6 -0.000000073 0.000000189 -0.000000105 17 6 -0.000000010 0.000000059 -0.000000128 18 6 -0.000000152 -0.000000373 -0.000000128 19 6 -0.000000381 -0.000001532 -0.000000812 20 6 -0.000000222 -0.000000495 -0.000000339 21 6 -0.000000136 -0.000000745 -0.000000440 22 6 -0.000000146 -0.000001052 -0.000000541 23 6 -0.000000393 -0.000001157 -0.000000678 24 6 -0.000000447 -0.000000990 -0.000000698 25 6 -0.000000298 -0.000000682 -0.000000460 26 6 0.000000082 0.000000528 0.000000198 27 6 -0.000000015 0.000000461 0.000000053 28 6 -0.000000060 0.000000652 0.000000212 29 6 0.000000080 0.000000979 0.000000320 30 6 0.000000175 0.000001040 0.000000466 31 6 0.000000113 0.000000852 0.000000427 32 1 0.000000685 -0.000000786 0.000000412 33 1 0.000000695 0.000000236 0.000000764 34 1 -0.000000180 -0.000000042 -0.000000092 35 1 0.000000024 0.000000744 0.000000212 36 1 -0.000000056 -0.000000051 -0.000000060 37 1 -0.000000051 -0.000000621 -0.000000234 38 1 -0.000000146 -0.000001210 -0.000000509 39 1 -0.000000502 -0.000001103 -0.000000775 40 1 -0.000000398 -0.000000535 -0.000000514 41 1 -0.000000155 0.000000262 -0.000000070 42 1 0.000000073 0.000001124 0.000000398 43 1 0.000000262 0.000001262 0.000000631 44 1 0.000000443 0.000000346 0.000000495 45 1 0.000000323 0.000000011 0.000000349 46 1 -0.000000484 0.000000487 -0.000000320 47 1 -0.000000485 0.000000791 -0.000000220 48 1 -0.000000375 0.000000858 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000530 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 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 7.78D-11 DEPred=-1.07D-11 R=-7.30D+00 Trust test=-7.30D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00265 0.00301 0.00401 0.00493 Eigenvalues --- 0.00806 0.00943 0.01260 0.01373 0.01623 Eigenvalues --- 0.01793 0.01894 0.02044 0.02066 0.02070 Eigenvalues --- 0.02128 0.02139 0.02171 0.02180 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02214 0.02229 Eigenvalues --- 0.02236 0.02254 0.02262 0.02302 0.02413 Eigenvalues --- 0.02458 0.02490 0.03091 0.04557 0.04656 Eigenvalues --- 0.04831 0.05068 0.05445 0.05547 0.05587 Eigenvalues --- 0.05736 0.05972 0.06066 0.06642 0.07101 Eigenvalues --- 0.07385 0.08485 0.08570 0.09777 0.12624 Eigenvalues --- 0.14992 0.15459 0.15808 0.15911 0.15951 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16021 0.16058 0.16145 0.16890 0.18436 Eigenvalues --- 0.19031 0.19432 0.20610 0.22034 0.22082 Eigenvalues --- 0.22590 0.22920 0.23133 0.23335 0.23830 Eigenvalues --- 0.24098 0.24499 0.24688 0.24909 0.24975 Eigenvalues --- 0.25076 0.25224 0.25803 0.25937 0.26747 Eigenvalues --- 0.27408 0.28085 0.29273 0.29450 0.30804 Eigenvalues --- 0.32080 0.33628 0.34426 0.34464 0.34544 Eigenvalues --- 0.34639 0.34681 0.34791 0.34873 0.35334 Eigenvalues --- 0.35414 0.35453 0.35485 0.35493 0.35497 Eigenvalues --- 0.35677 0.35858 0.35974 0.36415 0.37029 Eigenvalues --- 0.39510 0.40298 0.41041 0.41755 0.42315 Eigenvalues --- 0.42869 0.43931 0.45365 0.45657 0.46611 Eigenvalues --- 0.46770 0.46827 0.47055 0.47517 0.47604 Eigenvalues --- 0.47985 0.48246 0.49277 0.51411 0.52170 Eigenvalues --- 0.52559 0.53756 0.54690 0.56368 0.59201 Eigenvalues --- 0.62876 0.67740 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.74073035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09694416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 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2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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=-8.856571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352730 -0.045692 4 8 0 1.084108 8.429512 4.475448 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119619 10.938335 5.949373 7 7 0 2.690752 12.639413 4.570851 8 7 0 -0.488452 7.380321 6.491850 9 7 0 3.765255 4.201911 11.975032 10 6 0 3.039174 11.819618 5.596133 11 6 0 1.470161 12.222811 4.280613 12 6 0 -0.110306 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771735 19 6 0 2.981013 4.684185 11.264261 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110075 6.365490 10.063858 22 6 0 0.820339 5.789970 10.913498 23 6 0 2.016637 5.276166 10.391303 24 6 0 2.266330 5.347857 9.013789 25 6 0 1.326193 5.922769 8.172836 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971345 28 6 0 1.298761 9.714401 0.656571 29 6 0 0.333107 10.497242 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875809 6.102686 33 1 0 0.819204 12.621161 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976483 4.142132 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020123 6.779539 10.485428 38 1 0 0.631351 5.743180 11.980537 39 1 0 3.191580 4.950853 8.610004 40 1 0 1.514933 5.971672 7.106320 41 1 0 1.959755 8.677238 2.417921 42 1 0 0.455431 10.811359 -0.987684 43 1 0 -1.573380 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255086 10.114672 6.144217 46 1 0 -0.485809 6.497247 3.634457 47 1 0 -2.261064 6.515248 3.636676 48 1 0 -1.369382 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794724 0.000000 5 N 5.444965 3.889963 5.610906 2.849374 0.000000 6 N 5.931009 5.191585 6.206948 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556132 5.270495 7.409147 2.763987 4.380982 9 N 9.349677 12.700829 13.150270 9.016924 10.175157 10 C 7.212565 5.853086 6.192064 4.070754 2.082825 11 C 6.597604 4.029089 5.272005 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598247 2.961782 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778620 4.076003 5.343197 19 C 8.189468 11.583981 12.250051 7.982086 9.175010 20 C 3.983144 7.641962 9.476521 4.753338 6.055175 21 C 4.699786 8.733144 10.833269 6.075902 7.048703 22 C 6.074299 9.959001 11.629708 6.963134 7.959512 23 C 6.765144 10.226128 11.210980 6.768348 8.007233 24 C 6.297209 9.317125 9.905940 5.611665 7.147318 25 C 4.981842 7.997379 8.968455 4.473594 6.123614 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034952 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837452 4.794722 3.124972 33 H 6.782681 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254356 10.607633 6.044064 6.847539 37 H 4.424022 8.743920 11.363590 6.577998 7.298241 38 H 6.770950 10.821201 12.678317 7.984217 8.807362 39 H 7.122506 9.756668 9.744007 5.799746 7.475705 40 H 4.925970 7.377604 7.958802 3.626028 5.627431 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128862 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153623 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773015 2.723599 2.043562 46 H 4.209506 4.652276 5.472448 2.627842 5.186468 47 H 3.464361 4.390144 6.573536 3.944378 5.962190 48 H 4.611217 3.469286 4.882165 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186734 11.276874 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962279 0.000000 11 C 2.203732 1.321983 5.672340 11.349289 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014506 4.295687 14 C 4.610608 5.902657 2.477977 10.052248 5.731836 15 C 5.742884 6.943038 3.172543 10.365093 6.790632 16 C 4.711597 6.433658 1.304840 8.894367 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252541 10.400559 6.487083 1.163107 9.112928 20 C 5.632518 7.872643 2.462875 5.393382 6.856324 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197326 9.410074 5.090056 2.592275 8.176551 24 C 6.376959 8.549071 4.252047 3.511258 7.359439 25 C 5.543394 7.742714 2.871082 4.833950 6.659319 26 C 4.030769 4.384341 4.428573 11.349546 4.665395 27 C 4.406734 4.500223 5.184425 11.515262 4.793932 28 C 5.494140 5.080838 6.533953 12.828822 5.644488 29 C 6.186638 5.536349 7.209796 13.920861 6.317566 30 C 5.925630 5.438103 6.691542 13.794187 6.220028 31 C 4.916578 4.881692 5.366661 12.575046 5.443477 32 H 2.100892 2.150984 6.359926 9.665674 1.081882 33 H 3.232569 2.148952 6.167530 12.293751 3.146768 34 H 3.251703 5.040939 1.913832 8.166092 4.395271 35 H 5.086418 6.134390 3.322203 10.948506 6.145305 36 H 6.897802 8.927698 3.350617 7.717063 8.197395 37 H 6.908644 9.115423 4.073362 5.635861 8.110826 38 H 8.098118 10.329695 5.836083 3.492405 9.136811 39 H 6.639126 8.699398 4.891986 3.494772 7.502438 40 H 5.135359 7.229794 2.524959 5.648040 6.229161 41 H 4.196341 4.568183 4.926725 10.706389 4.597905 42 H 7.135013 6.263845 8.282896 14.922190 7.144156 43 H 6.722186 6.106760 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088086 10.981603 4.117854 45 H 2.521034 4.186617 2.766222 9.226174 3.749585 46 H 5.645384 6.978078 2.990739 9.638740 6.678422 47 H 6.640982 7.930861 3.470233 10.544962 7.750376 48 H 6.088566 6.954196 4.179703 11.327551 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386765 8.973220 8.930558 8.920800 9.263587 20 C 7.394477 5.368948 5.284208 4.933881 5.478597 21 C 8.381604 6.411708 6.529583 6.146627 6.769435 22 C 9.262768 7.492122 7.596450 7.344967 7.885375 23 C 9.267957 7.684054 7.631083 7.543969 7.934402 24 C 8.384618 6.840152 6.599873 6.599409 6.872791 25 C 7.406798 5.641354 5.344397 5.237348 5.562440 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664789 28 C 4.410802 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400230 2.662675 1.923720 2.474487 3.070479 35 H 4.910275 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621511 6.564205 6.821424 6.313050 7.047305 38 H 10.098418 8.352962 8.558064 8.275875 8.864001 39 H 8.636450 7.297522 6.941229 7.075229 7.214658 40 H 6.860274 5.154856 4.628411 4.613570 4.790854 41 H 4.034899 3.827192 2.725649 3.862786 3.817920 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171648 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294215 6.764967 27 C 4.872626 7.237430 6.552721 10.525257 7.368944 28 C 6.127442 8.530598 7.905710 11.859853 8.748800 29 C 6.579268 8.992417 8.554670 12.912224 9.548911 30 C 5.875055 8.223345 7.968248 12.734352 9.098615 31 C 4.533757 6.861606 6.616151 11.494366 7.770744 32 H 6.769880 7.943549 7.060157 8.909906 7.156934 33 H 5.732497 7.626435 7.224897 11.301378 8.089867 34 H 2.428735 4.179005 3.163877 7.102973 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729838 4.583250 2.163218 38 H 6.866762 5.069755 4.648399 2.674964 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783601 4.034812 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272426 9.759364 6.901867 42 H 7.643447 10.059093 9.631008 13.929501 10.619068 43 H 6.521050 8.785499 8.671497 13.629898 9.876668 44 H 3.382591 5.142262 5.011103 9.887905 6.132713 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767097 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395246 9.434628 5.581537 48 H 3.436327 5.707077 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079498 9.034269 7.925751 6.715111 27 C 8.701214 9.609099 9.364010 8.142004 7.057337 28 C 10.084497 10.992479 10.722792 9.478712 8.418519 29 C 10.848528 11.856186 11.712669 10.522984 9.381389 30 C 10.332889 11.440588 11.459998 10.364856 9.134189 31 C 8.979198 10.110786 10.191785 9.149176 7.886795 32 H 7.930557 8.381541 8.115138 7.353350 6.843879 33 H 9.104145 10.069955 10.132488 9.232149 8.174447 34 H 5.107208 6.002232 5.849502 4.732826 3.539561 35 H 6.804350 8.074401 8.403555 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044856 8.668642 7.394880 6.411517 42 H 11.925692 12.922292 12.749787 11.539440 10.419773 43 H 11.064789 12.224686 12.326941 11.277442 10.014079 44 H 7.097181 8.255976 8.569512 7.792934 6.556465 45 H 5.425955 6.527299 6.827122 6.108560 4.918108 46 H 6.441718 7.429044 7.308094 6.150819 4.920392 47 H 6.779222 7.935566 8.090675 7.125548 5.813449 48 H 7.832419 8.935365 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449295 7.212611 7.220843 33 H 3.166490 3.691059 4.104806 4.099195 3.622103 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341462 9.146000 10.516514 11.167016 10.526914 38 H 10.057747 10.632965 12.018661 12.853054 12.391350 39 H 8.148512 8.179883 9.462095 10.598645 10.582430 40 H 5.896220 6.121878 7.460162 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666552 3.192121 3.927102 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026387 4.977359 0.000000 35 H 2.834331 7.123832 4.781305 3.478077 0.000000 36 H 7.859561 8.747116 8.548861 5.221554 5.207273 37 H 9.149661 8.385506 9.278768 5.635458 6.817831 38 H 11.045396 9.135767 10.909098 7.025665 8.942895 39 H 9.444215 7.408422 9.509026 5.021433 8.084456 40 H 7.128765 6.481462 7.589324 2.755673 5.630270 41 H 3.369568 5.286249 4.249566 3.171778 4.523268 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009649 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643635 2.559922 45 H 4.108171 4.599317 3.788105 2.557233 3.021672 46 H 4.247584 7.421940 6.262561 2.649827 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063720 7.888859 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958922 2.472707 0.000000 41 H 8.210007 8.807135 10.090440 7.331114 5.431303 42 H 11.095783 12.250108 13.924516 11.573576 9.489890 43 H 9.732360 11.175764 13.144307 11.547113 9.237942 44 H 6.033361 7.108793 9.063420 8.307997 6.114547 45 H 4.831133 5.527614 7.345634 6.680167 4.606849 46 H 5.808383 6.877571 8.454212 6.377350 4.041415 47 H 5.372543 6.965284 8.864658 7.544047 5.156749 48 H 6.703196 8.112408 9.924597 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494726 6.392315 6.055867 4.767122 4.408842 47 H 4.896415 6.871726 5.983257 4.908317 4.823645 48 H 3.556903 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188485928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3528 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3312 3037. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000016 0.000000332 0.000000175 2 9 0.000000276 0.000000911 0.000000526 3 9 -0.000000141 0.000000591 0.000000028 4 8 -0.000000016 0.000000014 -0.000000129 5 7 0.000000310 -0.000000218 0.000000583 6 7 0.000000439 -0.000000330 0.000000213 7 7 0.000000947 -0.000000288 0.000000715 8 7 -0.000000100 -0.000000128 -0.000000299 9 7 -0.000000472 -0.000001777 -0.000000985 10 6 0.000000633 -0.000000435 0.000000386 11 6 0.000000600 -0.000000122 0.000000610 12 6 0.000000410 0.000000238 0.000000332 13 6 0.000000024 0.000000365 0.000000131 14 6 -0.000000131 0.000000399 0.000000028 15 6 -0.000000382 0.000000740 -0.000000126 16 6 -0.000000139 0.000000358 0.000000069 17 6 -0.000000183 0.000000015 -0.000000116 18 6 -0.000000151 -0.000000063 -0.000000148 19 6 -0.000000362 -0.000001531 -0.000000804 20 6 -0.000000198 -0.000000551 -0.000000409 21 6 -0.000000171 -0.000000723 -0.000000326 22 6 -0.000000241 -0.000001074 -0.000000503 23 6 -0.000000301 -0.000001214 -0.000000635 24 6 -0.000000378 -0.000000971 -0.000000676 25 6 -0.000000361 -0.000000647 -0.000000561 26 6 0.000000061 0.000000531 0.000000212 27 6 -0.000000054 0.000000443 0.000000115 28 6 -0.000000085 0.000000712 0.000000120 29 6 0.000000099 0.000000945 0.000000366 30 6 0.000000178 0.000001029 0.000000519 31 6 0.000000154 0.000000835 0.000000354 32 1 0.000000626 -0.000000795 0.000000376 33 1 0.000000612 0.000000298 0.000000641 34 1 -0.000000062 -0.000000165 -0.000000031 35 1 0.000000013 0.000000704 0.000000225 36 1 -0.000000094 -0.000000068 -0.000000111 37 1 -0.000000044 -0.000000665 -0.000000229 38 1 -0.000000171 -0.000001220 -0.000000508 39 1 -0.000000473 -0.000001081 -0.000000802 40 1 -0.000000364 -0.000000498 -0.000000523 41 1 -0.000000139 0.000000227 -0.000000043 42 1 0.000000070 0.000001121 0.000000406 43 1 0.000000267 0.000001263 0.000000624 44 1 0.000000437 0.000000354 0.000000556 45 1 0.000000329 -0.000000010 0.000000300 46 1 -0.000000458 0.000000477 -0.000000309 47 1 -0.000000458 0.000000811 -0.000000218 48 1 -0.000000368 0.000000860 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 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= -6.32D-11 DEPred=-8.86D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00258 0.00306 0.00398 0.00525 Eigenvalues --- 0.00800 0.00937 0.01234 0.01387 0.01622 Eigenvalues --- 0.01794 0.01892 0.02043 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02171 0.02178 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02214 0.02229 Eigenvalues --- 0.02236 0.02254 0.02262 0.02300 0.02408 Eigenvalues --- 0.02459 0.02489 0.03091 0.04543 0.04659 Eigenvalues --- 0.04814 0.05065 0.05453 0.05546 0.05584 Eigenvalues --- 0.05777 0.05945 0.06050 0.06647 0.07113 Eigenvalues --- 0.07387 0.08482 0.08557 0.09771 0.12623 Eigenvalues --- 0.15028 0.15459 0.15797 0.15887 0.15947 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16021 0.16060 0.16149 0.16901 0.18394 Eigenvalues --- 0.18956 0.19369 0.20588 0.22007 0.22048 Eigenvalues --- 0.22477 0.22925 0.23116 0.23358 0.23834 Eigenvalues --- 0.24102 0.24486 0.24694 0.24901 0.24972 Eigenvalues --- 0.25083 0.25204 0.25801 0.25918 0.26766 Eigenvalues --- 0.27389 0.28094 0.29306 0.29469 0.30828 Eigenvalues --- 0.32069 0.33642 0.34421 0.34468 0.34543 Eigenvalues --- 0.34606 0.34685 0.34796 0.34889 0.35334 Eigenvalues --- 0.35414 0.35453 0.35483 0.35492 0.35500 Eigenvalues --- 0.35678 0.35869 0.35975 0.36413 0.37001 Eigenvalues --- 0.39502 0.40286 0.41053 0.41764 0.42312 Eigenvalues --- 0.42866 0.43900 0.45370 0.45621 0.46615 Eigenvalues --- 0.46767 0.46814 0.46984 0.47523 0.47610 Eigenvalues --- 0.47987 0.48326 0.49302 0.51352 0.52064 Eigenvalues --- 0.52556 0.53744 0.54578 0.56304 0.59196 Eigenvalues --- 0.62987 0.67651 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.58510885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10191798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.541183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697037 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386533 9.352718 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119615 10.938330 5.949388 7 7 0 2.690779 12.639385 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765267 4.201931 11.975030 10 6 0 3.039183 11.819600 5.596147 11 6 0 1.470186 12.222791 4.280606 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474116 7.894580 5.808753 17 6 0 -2.183384 7.277735 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684201 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110090 6.365460 10.063854 22 6 0 0.820327 5.789944 10.913493 23 6 0 2.016642 5.276177 10.391301 24 6 0 2.266349 5.347900 9.013792 25 6 0 1.326209 5.922807 8.172839 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714393 0.656569 29 6 0 0.333102 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875787 6.102708 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069880 8.959577 37 1 0 -1.020152 6.779480 10.485422 38 1 0 0.631327 5.743129 11.980528 39 1 0 3.191612 4.950924 8.610009 40 1 0 1.514960 5.971734 7.106327 41 1 0 1.959746 8.677231 2.417919 42 1 0 0.455426 10.811353 -0.987687 43 1 0 -1.573381 11.472714 0.357952 44 1 0 -0.940695 11.088952 4.832312 45 1 0 -0.255090 10.114679 6.144215 46 1 0 -0.485820 6.497253 3.634456 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675143 4.507053 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700825 13.150260 9.016918 10.175138 10 C 7.212570 5.853096 6.192079 4.070748 2.082826 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809642 5.598242 2.961782 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583979 12.250042 7.982081 9.174993 20 C 3.983144 7.641963 9.476517 4.753336 6.055169 21 C 4.699786 8.733155 10.833274 6.075911 7.048719 22 C 6.074299 9.959010 11.629710 6.963140 7.959521 23 C 6.765145 10.226127 11.210972 6.768343 8.007218 24 C 6.297210 9.317115 9.905923 5.611649 7.147280 25 C 4.981844 7.997368 8.968438 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685625 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928168 6.837475 4.794719 3.124972 33 H 6.782704 3.424331 5.081032 4.308423 2.136281 34 H 4.104965 4.782221 5.739477 0.977566 3.239584 35 H 2.844741 2.291909 6.230520 3.357059 4.115882 36 H 2.449027 7.254364 10.607631 6.044066 6.847549 37 H 4.424021 8.743941 11.363604 6.578016 7.298278 38 H 6.770949 10.821216 12.678325 7.984228 8.807384 39 H 7.122507 9.756650 9.743981 5.799721 7.475650 40 H 4.925973 7.377584 7.958775 3.625994 5.627371 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504996 2.596948 5.992849 6.128868 43 H 7.371090 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315876 6.154666 3.361514 2.072642 45 H 3.494993 3.844202 6.773016 2.723602 2.043562 46 H 4.209500 4.652274 5.472441 2.627842 5.186464 47 H 3.464351 4.390144 6.573531 3.944378 5.962189 48 H 4.611211 3.469283 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186708 11.276836 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962240 0.000000 11 C 2.203731 1.321983 5.672331 11.349262 2.086854 12 C 2.433712 3.603048 3.376434 10.050670 3.472778 13 C 3.299761 4.420369 2.971711 10.014501 4.295688 14 C 4.610607 5.902654 2.477977 10.052247 5.731834 15 C 5.742885 6.943032 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632503 7.872629 2.462875 5.393382 6.856306 21 C 6.543054 8.796595 3.732601 4.832374 7.721785 22 C 7.268863 9.520637 4.877821 3.510173 8.339918 23 C 7.197303 9.410044 5.090056 2.592275 8.176520 24 C 6.376912 8.549012 4.252045 3.511258 7.359379 25 C 5.543348 7.742661 2.871078 4.833950 6.659264 26 C 4.030780 4.384341 4.428572 11.349540 4.665403 27 C 4.406749 4.500218 5.184422 11.515255 4.793942 28 C 5.494158 5.080838 6.533951 12.828815 5.644503 29 C 6.186654 5.536355 7.209794 13.920854 6.317582 30 C 5.925644 5.438114 6.691542 13.794182 6.220043 31 C 4.916588 4.881700 5.366661 12.575041 5.443489 32 H 2.100892 2.150984 6.359910 9.665626 1.081882 33 H 3.232568 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040922 1.913831 8.166087 4.395260 35 H 5.086417 6.134394 3.322203 10.948505 6.145306 36 H 6.897801 8.927709 3.350617 7.717066 8.197396 37 H 6.908675 9.115462 4.073367 5.635860 8.110859 38 H 8.098134 10.329715 5.836086 3.492405 9.136826 39 H 6.639060 8.699314 4.891982 3.494773 7.502353 40 H 5.135289 7.229713 2.524953 5.648040 6.229079 41 H 4.196356 4.568171 4.926721 10.706380 4.597912 42 H 7.135030 6.263852 8.282895 14.922182 7.144174 43 H 6.722198 6.106775 7.453148 14.707887 6.988187 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645385 6.978066 2.990742 9.638745 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271200 3.671005 4.347086 19 C 10.386741 8.973215 8.930554 8.920799 9.263590 20 C 7.394469 5.368950 5.284208 4.933881 5.478598 21 C 8.381620 6.411728 6.529592 6.146630 6.769432 22 C 9.262776 7.492136 7.596457 7.344970 7.885373 23 C 9.267937 7.684051 7.631080 7.543968 7.934405 24 C 8.384572 6.840133 6.599860 6.599406 6.872798 25 C 7.406755 5.641333 5.344383 5.237344 5.562447 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656371 29 C 4.714871 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874733 5.922514 34 H 4.400215 2.662676 1.923721 2.474488 3.070482 35 H 4.910279 2.737407 2.169004 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951777 5.672063 37 H 8.621553 6.564241 6.821444 6.313057 7.047300 38 H 10.098441 8.352986 8.558076 8.275878 8.863997 39 H 8.636382 7.297489 6.941207 7.075223 7.214668 40 H 6.860205 5.154818 4.628384 4.613564 4.790866 41 H 4.034882 3.827192 2.725648 3.862784 3.817916 42 H 5.547685 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225351 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294210 6.764966 27 C 4.872625 7.237430 6.552719 10.525250 7.368942 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579268 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968249 12.734348 9.098614 31 C 4.533759 6.861611 6.616153 11.494362 7.770744 32 H 6.769872 7.943543 7.060141 8.909861 7.156910 33 H 5.732500 7.626453 7.224900 11.301358 8.089863 34 H 2.428736 4.179006 3.163877 7.102968 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759356 6.901863 42 H 7.643447 10.059095 9.631008 13.929494 10.619066 43 H 6.521052 8.785504 8.671499 13.629894 9.876669 44 H 3.382600 5.142281 5.011114 9.887904 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767096 4.797415 4.188656 8.574383 5.084866 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034265 7.925737 6.715097 27 C 8.701221 9.609103 9.364004 8.141988 7.057321 28 C 10.084503 10.992483 10.722786 9.478696 8.418503 29 C 10.848536 11.856191 11.712664 10.522970 9.381375 30 C 10.332898 11.440595 11.459995 10.364843 9.134176 31 C 8.979208 10.110794 10.191783 9.149163 7.886783 32 H 7.930559 8.381534 8.115099 7.353281 6.843816 33 H 9.104166 10.069967 10.132472 9.232108 8.174409 34 H 5.107216 6.002237 5.849497 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044859 8.668635 7.394862 6.411500 42 H 11.925700 12.922297 12.749781 11.539425 10.419759 43 H 11.064799 12.224694 12.326939 11.277430 10.014067 44 H 7.097205 8.255995 8.569513 7.792919 6.556450 45 H 5.425977 6.527316 6.827123 6.108543 4.918090 46 H 6.441715 7.429043 7.308098 6.150828 4.920402 47 H 6.779214 7.935561 8.090679 7.125560 5.813462 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449316 7.212633 7.220862 33 H 3.166474 3.691031 4.104779 4.099177 3.622097 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341480 9.146016 10.516530 11.167033 10.526933 38 H 10.057759 10.632975 12.018671 12.853065 12.391362 39 H 8.148490 8.179858 9.462069 10.598621 10.582409 40 H 5.896194 6.121850 7.460135 8.471790 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958382 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026377 4.977343 0.000000 35 H 2.834333 7.123832 4.781311 3.478078 0.000000 36 H 7.859566 8.747112 8.548884 5.221556 5.207273 37 H 9.149681 8.385533 9.278814 5.635473 6.817839 38 H 11.045409 9.135777 10.909126 7.025674 8.942899 39 H 9.444194 7.408326 9.508962 5.021411 8.084450 40 H 7.128742 6.481375 7.589260 2.755639 5.630263 41 H 3.369568 5.286262 4.249535 3.171776 4.523268 42 H 3.390737 7.995288 4.866319 6.933455 6.065734 43 H 2.136404 8.009667 4.124306 6.557336 4.578001 44 H 2.810308 5.155505 2.679649 3.643638 2.559926 45 H 4.108169 4.599314 3.788110 2.557236 3.021667 46 H 4.247580 7.421937 6.262544 2.649829 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063716 7.888862 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807149 10.090449 7.331087 5.431272 42 H 11.095784 12.250125 13.924526 11.573552 9.489867 43 H 9.732366 11.175784 13.144320 11.547092 9.237921 44 H 6.033381 7.108834 9.063447 8.307969 6.114516 45 H 4.831146 5.527653 7.345661 6.680139 4.606813 46 H 5.808377 6.877565 8.454208 6.377363 4.041432 47 H 5.372533 6.965270 8.864648 7.544066 5.156772 48 H 6.703190 8.112405 9.924595 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494719 6.392309 6.055863 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556900 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191843987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000060 0.000000420 0.000000072 2 9 0.000000273 0.000000903 0.000000532 3 9 -0.000000150 0.000000609 0.000000030 4 8 -0.000000073 0.000000053 -0.000000120 5 7 0.000000511 0.000000005 0.000000332 6 7 0.000000571 -0.000000497 0.000000498 7 7 0.000000561 -0.000000326 0.000000576 8 7 -0.000000212 0.000000084 -0.000000097 9 7 -0.000000494 -0.000001765 -0.000001004 10 6 0.000000589 -0.000000549 0.000000370 11 6 0.000000669 0.000000130 0.000000598 12 6 0.000000335 0.000000028 0.000000346 13 6 0.000000096 0.000000326 0.000000147 14 6 -0.000000070 0.000000491 0.000000093 15 6 -0.000000378 0.000000644 -0.000000157 16 6 -0.000000066 0.000000196 -0.000000096 17 6 -0.000000033 0.000000058 -0.000000111 18 6 -0.000000152 -0.000000358 -0.000000128 19 6 -0.000000131 -0.000001692 -0.000000585 20 6 -0.000000207 -0.000000513 -0.000000323 21 6 -0.000000160 -0.000000718 -0.000000493 22 6 -0.000000308 -0.000000980 -0.000000484 23 6 -0.000000457 -0.000001119 -0.000000737 24 6 -0.000000419 -0.000000979 -0.000000869 25 6 -0.000000371 -0.000000647 -0.000000485 26 6 0.000000085 0.000000528 0.000000209 27 6 -0.000000024 0.000000464 0.000000058 28 6 -0.000000060 0.000000662 0.000000196 29 6 0.000000081 0.000000973 0.000000336 30 6 0.000000185 0.000001038 0.000000455 31 6 0.000000143 0.000000844 0.000000417 32 1 0.000000657 -0.000000799 0.000000402 33 1 0.000000668 0.000000243 0.000000744 34 1 -0.000000177 -0.000000054 -0.000000086 35 1 0.000000023 0.000000734 0.000000218 36 1 -0.000000052 -0.000000045 -0.000000071 37 1 -0.000000029 -0.000000620 -0.000000230 38 1 -0.000000126 -0.000001211 -0.000000471 39 1 -0.000000470 -0.000001134 -0.000000772 40 1 -0.000000395 -0.000000547 -0.000000503 41 1 -0.000000145 0.000000254 -0.000000065 42 1 0.000000071 0.000001122 0.000000404 43 1 0.000000260 0.000001261 0.000000631 44 1 0.000000448 0.000000343 0.000000498 45 1 0.000000327 0.000000004 0.000000359 46 1 -0.000000483 0.000000483 -0.000000320 47 1 -0.000000481 0.000000795 -0.000000220 48 1 -0.000000374 0.000000858 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000051 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 3.50D-11 DEPred=-8.54D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00267 0.00299 0.00401 0.00464 Eigenvalues --- 0.00808 0.00947 0.01270 0.01374 0.01623 Eigenvalues --- 0.01794 0.01898 0.02044 0.02066 0.02070 Eigenvalues --- 0.02128 0.02140 0.02170 0.02179 0.02183 Eigenvalues --- 0.02184 0.02202 0.02211 0.02216 0.02229 Eigenvalues --- 0.02236 0.02254 0.02262 0.02301 0.02412 Eigenvalues --- 0.02458 0.02490 0.03098 0.04557 0.04657 Eigenvalues --- 0.04852 0.05070 0.05447 0.05549 0.05585 Eigenvalues --- 0.05718 0.05992 0.06084 0.06651 0.07102 Eigenvalues --- 0.07387 0.08489 0.08577 0.09791 0.12606 Eigenvalues --- 0.14988 0.15451 0.15812 0.15921 0.15950 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16022 0.16066 0.16147 0.16894 0.18476 Eigenvalues --- 0.19030 0.19378 0.20566 0.22038 0.22085 Eigenvalues --- 0.22633 0.22921 0.23067 0.23333 0.23817 Eigenvalues --- 0.24092 0.24522 0.24692 0.24889 0.24972 Eigenvalues --- 0.25080 0.25172 0.25803 0.25963 0.26710 Eigenvalues --- 0.27373 0.28072 0.29281 0.29452 0.30831 Eigenvalues --- 0.32087 0.33646 0.34430 0.34470 0.34542 Eigenvalues --- 0.34639 0.34685 0.34799 0.34889 0.35335 Eigenvalues --- 0.35415 0.35454 0.35485 0.35492 0.35501 Eigenvalues --- 0.35679 0.35863 0.35975 0.36421 0.37036 Eigenvalues --- 0.39507 0.40374 0.41136 0.41790 0.42314 Eigenvalues --- 0.42875 0.43939 0.45372 0.45582 0.46607 Eigenvalues --- 0.46767 0.46840 0.47005 0.47524 0.47618 Eigenvalues --- 0.47988 0.48364 0.49326 0.51422 0.52166 Eigenvalues --- 0.52402 0.53714 0.54553 0.56235 0.59189 Eigenvalues --- 0.62931 0.67671 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.87857794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08985607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 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0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 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-0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.947236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965195 7.978189 6.697039 2 9 0 -1.998398 10.815028 2.790369 3 9 0 2.386548 9.352737 -0.045688 4 8 0 1.084110 8.429514 4.475449 5 7 0 1.111870 11.211069 5.092798 6 7 0 2.119617 10.938340 5.949370 7 7 0 2.690738 12.639426 4.570855 8 7 0 -0.488451 7.380316 6.491848 9 7 0 3.765251 4.201900 11.975031 10 6 0 3.039167 11.819628 5.596132 11 6 0 1.470148 12.222819 4.280617 12 6 0 -0.110309 10.438746 5.112235 13 6 0 -0.053781 9.196365 4.180117 14 6 0 -1.351943 8.342810 4.377999 15 6 0 -1.367092 7.117270 3.454776 16 6 0 -1.474110 7.894573 5.808750 17 6 0 -2.183375 7.277750 8.053092 18 6 0 -0.863479 7.031232 7.771734 19 6 0 2.981010 4.684176 11.264260 20 6 0 0.124252 6.435520 8.682216 21 6 0 -0.110064 6.365510 10.063861 22 6 0 0.820349 5.789988 10.913500 23 6 0 2.016635 5.276160 10.391302 24 6 0 2.266318 5.347830 9.013785 25 6 0 1.326183 5.922744 8.172832 26 6 0 0.068959 9.647073 2.728423 27 6 0 1.185581 9.288442 1.971347 28 6 0 1.298766 9.714405 0.656574 29 6 0 0.333110 10.497244 0.042743 30 6 0 -0.785511 10.862264 0.785313 31 6 0 -0.896472 10.436316 2.099191 32 1 0 3.993482 11.875822 6.102683 33 1 0 0.819188 12.621170 3.514936 34 1 0 0.904854 7.986686 5.328331 35 1 0 -2.211276 8.976477 4.142128 36 1 0 -2.733570 7.069905 8.959584 37 1 0 -1.020102 6.779579 10.485432 38 1 0 0.631369 5.743215 11.980541 39 1 0 3.191559 4.950807 8.609997 40 1 0 1.514915 5.971631 7.106314 41 1 0 1.959759 8.677243 2.417923 42 1 0 0.455435 10.811362 -0.987682 43 1 0 -1.573379 11.472708 0.357953 44 1 0 -0.940707 11.088937 4.832318 45 1 0 -0.255087 10.114669 6.144217 46 1 0 -0.485803 6.497244 3.634459 47 1 0 -2.261057 6.515243 3.636674 48 1 0 -1.369374 7.424929 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923862 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640692 4.246414 4.794723 0.000000 5 N 5.444957 3.889961 5.610904 2.849375 0.000000 6 N 5.931004 5.191583 6.206941 3.088515 1.350426 7 N 7.631341 5.337280 5.675150 4.507074 2.192134 8 N 2.556133 5.270496 7.409147 2.763988 4.380986 9 N 9.349677 12.700831 13.150271 9.016926 10.175166 10 C 7.212559 5.853083 6.192060 4.070756 2.082825 11 C 6.597594 4.029085 5.272010 3.817873 1.345972 12 C 4.088559 3.016211 5.832486 2.422632 1.445885 13 C 4.036729 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879225 2.439543 3.848145 15 C 3.715828 3.809645 5.598248 2.961781 5.058414 16 C 1.737637 4.232558 7.162777 2.933998 4.266031 17 C 1.714859 6.343722 9.527855 4.980216 5.923933 18 C 2.543405 6.357606 8.778620 4.076002 5.343196 19 C 8.189468 11.583983 12.250052 7.982089 9.175018 20 C 3.983144 7.641962 9.476521 4.753338 6.055178 21 C 4.699787 8.733137 10.833263 6.075896 7.048690 22 C 6.074300 9.958997 11.629702 6.963129 7.959502 23 C 6.765144 10.226129 11.210980 6.768349 8.007239 24 C 6.297208 9.317132 9.905947 5.611674 7.147339 25 C 4.981841 7.997386 8.968462 4.473604 6.123636 26 C 5.266989 2.375272 3.626783 2.359043 3.020599 27 C 6.424785 3.624773 2.348380 2.649261 3.666795 28 C 7.594934 4.078694 1.344339 4.034951 4.685619 29 C 7.842455 3.617508 2.352515 4.948575 5.159367 30 C 6.929459 2.343837 3.609875 4.799048 4.719761 31 C 5.609118 1.354766 4.068523 3.687353 3.687190 32 H 7.997998 6.928155 6.837446 4.794724 3.124972 33 H 6.782669 3.424315 5.081074 4.308451 2.136281 34 H 4.104962 4.782220 5.739477 0.977566 3.239595 35 H 2.844739 2.291907 6.230519 3.357058 4.115881 36 H 2.449029 7.254353 10.607632 6.044062 6.847531 37 H 4.424023 8.743907 11.363579 6.577986 7.298213 38 H 6.770951 10.821193 12.678308 7.984208 8.807344 39 H 7.122505 9.756680 9.744020 5.799761 7.475740 40 H 4.925968 7.377617 7.958817 3.626049 5.627468 41 H 6.561607 4.513962 2.589946 2.249788 3.780760 42 H 8.875951 4.504996 2.596948 5.992849 6.128859 43 H 7.371080 2.555354 4.509793 5.768628 5.449567 44 H 4.153611 2.315878 6.154670 3.361514 2.072641 45 H 3.494974 3.844207 6.773013 2.723598 2.043563 46 H 4.209511 4.652278 5.472452 2.627843 5.186469 47 H 3.464369 4.390145 6.573538 3.944378 5.962191 48 H 4.611221 3.469289 4.882165 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438610 0.000000 9 N 9.186747 11.276890 7.632929 0.000000 10 C 1.321749 1.358184 5.740548 9.962295 0.000000 11 C 2.203732 1.321983 5.672344 11.349301 2.086854 12 C 2.433712 3.603048 3.376435 10.050680 3.472779 13 C 3.299756 4.420377 2.971713 10.014508 4.295688 14 C 4.610608 5.902658 2.477977 10.052248 5.731837 15 C 5.742883 6.943041 3.172540 10.365089 6.790633 16 C 4.711598 6.433659 1.304840 8.894367 5.985059 17 C 6.028374 8.039311 2.306679 7.760709 7.344403 18 C 5.242648 7.370884 1.378628 6.862795 6.549247 19 C 8.252552 10.400574 6.487083 1.163107 9.112943 20 C 5.632522 7.872648 2.462875 5.393382 6.856330 21 C 6.543033 8.796569 3.732597 4.832375 7.721765 22 C 7.268852 9.520626 4.877818 3.510173 8.339911 23 C 7.197336 9.410085 5.090056 2.592275 8.176564 24 C 6.376987 8.549102 4.252049 3.511258 7.359472 25 C 5.543421 7.742743 2.871083 4.833950 6.659350 26 C 4.030765 4.384342 4.428573 11.349548 4.665393 27 C 4.406728 4.500226 5.184425 11.515264 4.793929 28 C 5.494134 5.080840 6.533953 12.828824 5.644484 29 C 6.186632 5.536348 7.209796 13.920863 6.317561 30 C 5.925626 5.438101 6.691543 13.794189 6.220023 31 C 4.916574 4.881690 5.366662 12.575048 5.443474 32 H 2.100892 2.150984 6.359933 9.665693 1.081882 33 H 3.232569 2.148952 6.167534 12.293762 3.146768 34 H 3.251706 5.040946 1.913833 8.166095 4.395276 35 H 5.086419 6.134391 3.322203 10.948507 6.145306 36 H 6.897796 8.927689 3.350617 7.717062 8.197388 37 H 6.908617 9.115392 4.073359 5.635862 8.110797 38 H 8.098100 10.329675 5.836081 3.492406 9.136792 39 H 6.639168 8.699446 4.891988 3.494772 7.502488 40 H 5.135404 7.229841 2.524963 5.648041 6.229211 41 H 4.196336 4.568188 4.926725 10.706391 4.597904 42 H 7.135007 6.263843 8.282897 14.922192 7.144150 43 H 6.722181 6.106756 7.453148 14.707894 6.988166 44 H 3.261298 3.957243 4.088086 10.981606 4.117854 45 H 2.521035 4.186616 2.766223 9.226177 3.749586 46 H 5.645384 6.978084 2.990735 9.638734 6.678424 47 H 6.640982 7.930863 3.470231 10.544958 7.750378 48 H 6.088563 6.954199 4.179700 11.327546 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899032 3.919040 2.563892 1.534443 0.000000 16 C 5.453215 2.969495 2.522784 1.504289 2.481299 17 C 7.213426 4.789377 4.818319 3.915602 4.672963 18 C 6.677297 4.387636 4.271198 3.671004 4.347086 19 C 10.386776 8.973223 8.930560 8.920800 9.263583 20 C 7.394480 5.368947 5.284208 4.933881 5.478596 21 C 8.381590 6.411696 6.529575 6.146625 6.769436 22 C 9.262759 7.492112 7.596444 7.344966 7.885375 23 C 9.267966 7.684056 7.631085 7.543968 7.934398 24 C 8.384643 6.840166 6.599881 6.599411 6.872784 25 C 7.406822 5.641368 5.344406 5.237349 5.562434 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744901 3.587159 2.534395 3.622875 3.664790 28 C 4.410806 4.728962 3.809607 4.770381 4.656377 29 C 4.714875 5.089184 4.354289 5.125957 5.094790 30 C 4.376787 4.399718 3.851667 4.424464 4.635649 31 C 3.681183 3.113920 2.564734 3.127810 3.615959 32 H 3.131700 4.459515 5.220736 6.635531 7.641399 33 H 1.081064 2.859773 3.596363 4.874736 5.922529 34 H 4.400237 2.662677 1.923720 2.474486 3.070477 35 H 4.910275 2.737408 2.169004 1.093445 2.154471 36 H 8.131206 5.747406 5.877619 4.951777 5.672073 37 H 8.621482 6.564181 6.821410 6.313046 7.047309 38 H 10.098399 8.352947 8.558055 8.275872 8.864003 39 H 8.636490 7.297544 6.941242 7.075231 7.214650 40 H 6.860315 5.154882 4.628428 4.613573 4.790843 41 H 4.034906 3.827191 2.725649 3.862786 3.817921 42 H 5.547688 6.137418 5.438167 6.176642 6.058330 43 H 5.021257 5.080636 4.701048 5.099615 5.348150 44 H 2.720714 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084857 4.226140 2.787408 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881818 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270535 1.429168 2.801108 24 C 5.545174 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248104 5.757348 10.294217 6.764967 27 C 4.872626 7.237429 6.552720 10.525259 7.368945 28 C 6.127442 8.530597 7.905709 11.859855 8.748800 29 C 6.579268 8.992415 8.554670 12.912226 9.548911 30 C 5.875054 8.223343 7.968247 12.734354 9.098615 31 C 4.533757 6.861604 6.616150 11.494368 7.770744 32 H 6.769881 7.943545 7.060159 8.909924 7.156941 33 H 5.732496 7.626426 7.224895 11.301388 8.089868 34 H 2.428735 4.179004 3.163877 7.102975 3.776771 35 H 2.119329 4.264046 4.332963 9.803491 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940496 37 H 4.829151 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187182 5.883428 4.634025 2.675917 3.408514 40 H 3.783602 4.034808 2.687433 4.592983 2.152348 41 H 4.888940 7.132971 6.272426 9.759366 6.901867 42 H 7.643447 10.059092 9.631007 13.929502 10.619068 43 H 6.521050 8.785496 8.671495 13.629900 9.876668 44 H 3.382588 5.142253 5.011098 9.887908 6.132711 45 H 2.554874 3.925583 3.539285 8.134950 4.485696 46 H 2.767096 4.797422 4.188655 8.574373 5.084862 47 H 2.690679 4.482433 4.395247 9.434625 5.581536 48 H 3.436327 5.707080 5.403614 10.242139 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079492 9.034270 7.925759 6.715119 27 C 8.701207 9.609094 9.364011 8.142012 7.057345 28 C 10.084490 10.992473 10.722793 9.478719 8.418526 29 C 10.848522 11.856181 11.712670 10.522991 9.381396 30 C 10.332883 11.440583 11.460000 10.364863 9.134196 31 C 8.979191 10.110781 10.191786 9.149183 7.886802 32 H 7.930545 8.381534 8.115153 7.353386 6.843912 33 H 9.104131 10.069945 10.132495 9.232172 8.174469 34 H 5.107202 6.002228 5.849503 4.732834 3.539571 35 H 6.804348 8.074400 8.403555 7.546453 6.171342 36 H 2.932300 4.252801 5.275583 5.288417 4.291450 37 H 1.085056 2.133025 3.389824 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251584 9.044851 8.668643 7.394888 6.411526 42 H 11.925686 12.922287 12.749788 11.539447 10.419780 43 H 11.064783 12.224681 12.326942 11.277448 10.014085 44 H 7.097167 8.255965 8.569513 7.792945 6.556476 45 H 5.425940 6.527288 6.827123 6.108572 4.918122 46 H 6.441719 7.429043 7.308089 6.150810 4.920383 47 H 6.779227 7.935569 8.090672 7.125538 5.813439 48 H 7.832419 8.935364 8.935483 7.822514 6.540315 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635143 5.625548 6.449289 7.212605 7.220838 33 H 3.166496 3.691068 4.104816 4.099202 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302282 8.313670 9.601723 10.033007 9.219307 37 H 8.341449 9.145987 10.516502 11.167004 10.526902 38 H 10.057738 10.632956 12.018653 12.853045 12.391341 39 H 8.148526 8.179897 9.462108 10.598658 10.582443 40 H 5.896235 6.121894 7.460176 8.471828 8.316568 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933702 4.991266 4.056317 45 H 3.462846 4.491216 5.717421 6.141687 5.436736 46 H 3.324167 3.653800 4.733140 5.437927 5.221193 47 H 4.007774 4.726865 5.638082 5.958387 5.404080 48 H 2.666552 3.192121 3.927103 4.233659 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481650 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026392 4.977366 0.000000 35 H 2.834331 7.123833 4.781304 3.478078 0.000000 36 H 7.859558 8.747111 8.548849 5.221553 5.207272 37 H 9.149648 8.385476 9.278739 5.635447 6.817826 38 H 11.045388 9.135748 10.909079 7.025657 8.942892 39 H 9.444227 7.408478 9.509062 5.021446 8.084460 40 H 7.128779 6.481515 7.589360 2.755693 5.630274 41 H 3.369568 5.286246 4.249576 3.171777 4.523269 42 H 3.390737 7.995257 4.866343 6.933454 6.065732 43 H 2.136404 8.009642 4.124304 6.557335 4.577999 44 H 2.810312 5.155505 2.679638 3.643636 2.559921 45 H 4.108171 4.599318 3.788104 2.557233 3.021674 46 H 4.247587 7.421942 6.262568 2.649824 3.062937 47 H 4.427275 8.598620 6.839961 3.879412 2.513092 48 H 3.063722 7.888857 5.746289 3.745140 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456982 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807123 10.090432 7.331128 5.431320 42 H 11.095781 12.250096 13.924507 11.573588 9.489904 43 H 9.732358 11.175752 13.144298 11.547125 9.237954 44 H 6.033350 7.108768 9.063403 8.308016 6.114569 45 H 4.831124 5.527587 7.345617 6.680188 4.606875 46 H 5.808386 6.877574 8.454213 6.377338 4.041400 47 H 5.372550 6.965295 8.864664 7.544033 5.156731 48 H 6.703200 8.112410 9.924598 8.087615 5.702765 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991549 4.535140 0.000000 45 H 4.566947 7.200987 6.087941 1.772105 0.000000 46 H 3.494729 6.392319 6.055871 4.767122 4.408841 47 H 4.896416 6.871728 5.983258 4.908316 4.823645 48 H 3.556902 5.129993 4.541120 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295139 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187360078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000021 0.000000301 0.000000253 2 9 0.000000334 0.000000883 0.000000509 3 9 -0.000000111 0.000000582 -0.000000000 4 8 0.000000003 -0.000000014 -0.000000195 5 7 0.000000389 -0.000000135 0.000000637 6 7 0.000000401 -0.000000333 0.000000231 7 7 0.000000934 -0.000000218 0.000000588 8 7 -0.000000075 -0.000000124 -0.000000292 9 7 -0.000000464 -0.000001793 -0.000000981 10 6 0.000000569 -0.000000558 0.000000450 11 6 0.000000478 -0.000000213 0.000000608 12 6 0.000000522 0.000000238 0.000000281 13 6 0.000000064 0.000000451 0.000000149 14 6 -0.000000104 0.000000279 0.000000001 15 6 -0.000000411 0.000000787 -0.000000111 16 6 -0.000000194 0.000000375 0.000000098 17 6 -0.000000162 0.000000064 -0.000000190 18 6 -0.000000157 -0.000000101 -0.000000078 19 6 -0.000000481 -0.000001435 -0.000000907 20 6 -0.000000208 -0.000000524 -0.000000486 21 6 -0.000000145 -0.000000737 -0.000000321 22 6 -0.000000139 -0.000001125 -0.000000547 23 6 -0.000000287 -0.000001229 -0.000000620 24 6 -0.000000415 -0.000000956 -0.000000573 25 6 -0.000000337 -0.000000656 -0.000000525 26 6 0.000000084 0.000000527 0.000000180 27 6 -0.000000021 0.000000413 0.000000119 28 6 -0.000000148 0.000000731 0.000000128 29 6 0.000000145 0.000000942 0.000000340 30 6 0.000000159 0.000001021 0.000000588 31 6 0.000000047 0.000000877 0.000000317 32 1 0.000000668 -0.000000781 0.000000395 33 1 0.000000650 0.000000319 0.000000660 34 1 -0.000000080 -0.000000193 0.000000067 35 1 0.000000019 0.000000745 0.000000218 36 1 -0.000000117 -0.000000083 -0.000000106 37 1 -0.000000063 -0.000000680 -0.000000215 38 1 -0.000000184 -0.000001227 -0.000000530 39 1 -0.000000489 -0.000001061 -0.000000798 40 1 -0.000000345 -0.000000499 -0.000000527 41 1 -0.000000170 0.000000242 -0.000000038 42 1 0.000000071 0.000001122 0.000000401 43 1 0.000000265 0.000001264 0.000000619 44 1 0.000000430 0.000000353 0.000000567 45 1 0.000000314 0.000000011 0.000000292 46 1 -0.000000440 0.000000488 -0.000000302 47 1 -0.000000453 0.000000802 -0.000000226 48 1 -0.000000366 0.000000856 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000532 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 0.000000060 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= 3.82D-11 DEPred=-1.95D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00256 0.00306 0.00398 0.00518 Eigenvalues --- 0.00799 0.00936 0.01232 0.01396 0.01622 Eigenvalues --- 0.01794 0.01895 0.02042 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02170 0.02178 0.02184 Eigenvalues --- 0.02184 0.02202 0.02211 0.02216 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02299 0.02407 Eigenvalues --- 0.02459 0.02489 0.03090 0.04542 0.04660 Eigenvalues --- 0.04812 0.05066 0.05458 0.05549 0.05581 Eigenvalues --- 0.05784 0.05961 0.06063 0.06655 0.07115 Eigenvalues --- 0.07388 0.08485 0.08560 0.09771 0.12612 Eigenvalues --- 0.15045 0.15460 0.15794 0.15887 0.15945 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16022 0.16066 0.16154 0.16906 0.18399 Eigenvalues --- 0.18942 0.19330 0.20559 0.21992 0.22046 Eigenvalues --- 0.22446 0.22924 0.23068 0.23352 0.23823 Eigenvalues --- 0.24090 0.24489 0.24695 0.24881 0.24968 Eigenvalues --- 0.25086 0.25164 0.25804 0.25922 0.26708 Eigenvalues --- 0.27366 0.28112 0.29307 0.29477 0.30857 Eigenvalues --- 0.32053 0.33660 0.34423 0.34473 0.34542 Eigenvalues --- 0.34601 0.34692 0.34802 0.34911 0.35335 Eigenvalues --- 0.35414 0.35454 0.35483 0.35493 0.35508 Eigenvalues --- 0.35680 0.35870 0.35975 0.36411 0.37003 Eigenvalues --- 0.39492 0.40345 0.41043 0.41786 0.42310 Eigenvalues --- 0.42851 0.43873 0.45368 0.45632 0.46617 Eigenvalues --- 0.46765 0.46798 0.46957 0.47531 0.47619 Eigenvalues --- 0.47988 0.48413 0.49327 0.51315 0.51981 Eigenvalues --- 0.52412 0.53674 0.54449 0.56202 0.59209 Eigenvalues --- 0.63008 0.67583 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.37243036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08832719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11684 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00001 0.00001 -3.11344 D13 0.03903 0.00000 0.00000 0.00001 0.00001 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00002 -0.00002 2.57597 D16 0.53708 -0.00000 0.00000 -0.00002 -0.00002 0.53706 D17 1.54686 -0.00000 0.00000 -0.00002 -0.00002 1.54683 D18 -0.59946 -0.00000 0.00000 -0.00002 -0.00002 -0.59949 D19 -2.63837 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12399 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07392 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 -0.00000 -0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D50 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07046 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05744 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04483 0.00000 0.00000 0.00000 0.00000 1.04484 D54 1.00755 0.00000 0.00000 -0.00000 -0.00000 1.00754 D55 3.10268 0.00000 0.00000 -0.00000 -0.00000 3.10268 D56 -1.09009 0.00000 0.00000 -0.00000 -0.00000 -1.09009 D57 -1.13223 -0.00000 0.00000 -0.00000 -0.00000 -1.13224 D58 0.96290 -0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05332 -0.00000 0.00000 -0.00000 -0.00000 3.05332 D60 3.08641 -0.00000 0.00000 -0.00000 -0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 -0.00000 -0.00000 -1.10164 D62 0.98878 0.00000 0.00000 -0.00000 -0.00000 0.98877 D63 2.36210 0.00000 0.00000 0.00002 0.00002 2.36212 D64 -0.80773 0.00000 0.00000 0.00001 0.00001 -0.80772 D65 -1.77014 0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.338889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352717 -0.045696 4 8 0 1.084104 8.429514 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119614 10.938332 5.949390 7 7 0 2.690780 12.639384 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765267 4.201930 11.975030 10 6 0 3.039183 11.819600 5.596148 11 6 0 1.470188 12.222790 4.280605 12 6 0 -0.110305 10.438753 5.112233 13 6 0 -0.053786 9.196370 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474116 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264259 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365459 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266349 5.347901 9.013792 25 6 0 1.326209 5.922808 8.172839 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714393 0.656568 29 6 0 0.333101 10.497237 0.042740 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102711 33 1 0 0.819244 12.621136 3.514907 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020153 6.779477 10.485422 38 1 0 0.631326 5.743126 11.980528 39 1 0 3.191613 4.950926 8.610009 40 1 0 1.514961 5.971736 7.106327 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455425 10.811352 -0.987687 43 1 0 -1.573382 11.472713 0.357952 44 1 0 -0.940696 11.088953 4.832311 45 1 0 -0.255091 10.114680 6.144215 46 1 0 -0.485819 6.497253 3.634457 47 1 0 -2.261073 6.515256 3.636680 48 1 0 -1.369393 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794723 0.000000 5 N 5.444975 3.889969 5.610911 2.849368 0.000000 6 N 5.931009 5.191591 6.206970 3.088519 1.350426 7 N 7.631362 5.337296 5.675144 4.507052 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150261 9.016919 10.175139 10 C 7.212569 5.853096 6.192082 4.070748 2.082826 11 C 6.597620 4.029099 5.271991 3.817849 1.345972 12 C 4.088580 3.016210 5.832487 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809642 5.598241 2.961783 5.058412 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583979 12.250043 7.982082 9.174994 20 C 3.983144 7.641963 9.476517 4.753336 6.055170 21 C 4.699786 8.733156 10.833275 6.075911 7.048720 22 C 6.074299 9.959011 11.629711 6.963141 7.959522 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317114 9.905923 5.611649 7.147280 25 C 4.981844 7.997368 8.968438 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837479 4.794719 3.124972 33 H 6.782704 3.424331 5.081029 4.308421 2.136281 34 H 4.104965 4.782221 5.739477 0.977566 3.239584 35 H 2.844741 2.291909 6.230519 3.357059 4.115882 36 H 2.449027 7.254364 10.607631 6.044066 6.847549 37 H 4.424021 8.743942 11.363605 6.578017 7.298280 38 H 6.770949 10.821216 12.678327 7.984229 8.807386 39 H 7.122508 9.756650 9.743981 5.799721 7.475649 40 H 4.925973 7.377584 7.958775 3.625994 5.627370 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128869 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315875 6.154666 3.361514 2.072642 45 H 3.494992 3.844201 6.773017 2.723602 2.043562 46 H 4.209500 4.652274 5.472440 2.627843 5.186464 47 H 3.464351 4.390144 6.573531 3.944379 5.962189 48 H 4.611212 3.469284 4.882160 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276835 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086855 12 C 2.433712 3.603048 3.376435 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052247 5.731834 15 C 5.742885 6.943031 3.172544 10.365096 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028374 8.039324 2.306679 7.760711 7.344405 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252516 10.400524 6.487083 1.163107 9.112892 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543055 8.796596 3.732602 4.832374 7.721786 22 C 7.268864 9.520638 4.877821 3.510173 8.339919 23 C 7.197304 9.410044 5.090055 2.592275 8.176520 24 C 6.376912 8.549011 4.252045 3.511258 7.359378 25 C 5.543347 7.742659 2.871078 4.833950 6.659262 26 C 4.030781 4.384341 4.428572 11.349541 4.665404 27 C 4.406752 4.500219 5.184422 11.515256 4.793944 28 C 5.494160 5.080838 6.533951 12.828815 5.644505 29 C 6.186656 5.536356 7.209794 13.920855 6.317584 30 C 5.925645 5.438115 6.691542 13.794182 6.220045 31 C 4.916589 4.881701 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359909 9.665625 1.081882 33 H 3.232568 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040921 1.913831 8.166088 4.395259 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897799 8.927708 3.350617 7.717067 8.197395 37 H 6.908676 9.115464 4.073368 5.635860 8.110860 38 H 8.098135 10.329717 5.836086 3.492406 9.136828 39 H 6.639059 8.699311 4.891982 3.494773 7.502352 40 H 5.135288 7.229711 2.524953 5.648040 6.229077 41 H 4.196359 4.568171 4.926721 10.706381 4.597914 42 H 7.135032 6.263853 8.282895 14.922183 7.144177 43 H 6.722199 6.106776 7.453148 14.707887 6.988189 44 H 3.261295 3.957249 4.088092 10.981602 4.117854 45 H 2.521028 4.186617 2.766223 9.226174 3.749583 46 H 5.645385 6.978065 2.990742 9.638744 6.678417 47 H 6.640982 7.930855 3.470235 10.544967 7.750373 48 H 6.088571 6.954191 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347085 19 C 10.386741 8.973216 8.930555 8.920799 9.263590 20 C 7.394469 5.368951 5.284208 4.933881 5.478597 21 C 8.381622 6.411730 6.529593 6.146630 6.769431 22 C 9.262778 7.492138 7.596458 7.344970 7.885373 23 C 9.267938 7.684053 7.631081 7.543968 7.934404 24 C 8.384571 6.840133 6.599860 6.599406 6.872797 25 C 7.406754 5.641334 5.344383 5.237344 5.562447 26 C 3.317687 2.518222 1.524997 2.537944 2.998284 27 C 3.744883 3.587160 2.534395 3.622873 3.664784 28 C 4.410792 4.728963 3.809607 4.770380 4.656370 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596347 4.874732 5.922513 34 H 4.400214 2.662676 1.923721 2.474488 3.070481 35 H 4.910280 2.737407 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951776 5.672063 37 H 8.621555 6.564243 6.821445 6.313057 7.047300 38 H 10.098443 8.352988 8.558077 8.275879 8.863997 39 H 8.636380 7.297489 6.941207 7.075223 7.214668 40 H 6.860203 5.154817 4.628383 4.613563 4.790866 41 H 4.034881 3.827193 2.725648 3.862784 3.817915 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720722 1.091175 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787406 2.170060 1.092424 47 H 6.849298 4.711357 3.515083 2.171648 1.093022 48 H 5.881807 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552719 10.525251 7.368942 28 C 6.127441 8.530598 7.905708 11.859847 8.748797 29 C 6.579268 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223349 7.968249 12.734348 9.098615 31 C 4.533758 6.861610 6.616153 11.494362 7.770745 32 H 6.769871 7.943541 7.060140 8.909861 7.156909 33 H 5.732500 7.626454 7.224901 11.301358 8.089864 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264048 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187177 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759357 6.901863 42 H 7.643447 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671498 13.629895 9.876669 44 H 3.382601 5.142281 5.011115 9.887906 6.132721 45 H 2.554876 3.925603 3.539296 8.134949 4.485703 46 H 2.767096 4.797415 4.188655 8.574382 5.084865 47 H 2.690677 4.482419 4.395244 9.434632 5.581536 48 H 3.436327 5.707073 5.403614 10.242145 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925737 6.715097 27 C 8.701221 9.609104 9.364005 8.141988 7.057321 28 C 10.084504 10.992484 10.722787 9.478696 8.418503 29 C 10.848537 11.856192 11.712665 10.522970 9.381375 30 C 10.332899 11.440595 11.459995 10.364843 9.134176 31 C 8.979208 10.110794 10.191783 9.149163 7.886782 32 H 7.930559 8.381534 8.115098 7.353280 6.843815 33 H 9.104168 10.069969 10.132472 9.232107 8.174408 34 H 5.107216 6.002238 5.849498 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044860 8.668635 7.394862 6.411500 42 H 11.925701 12.922298 12.749782 11.539425 10.419759 43 H 11.064800 12.224694 12.326939 11.277430 10.014067 44 H 7.097207 8.255997 8.569515 7.792919 6.556450 45 H 5.425979 6.527318 6.827124 6.108544 4.918091 46 H 6.441714 7.429041 7.308096 6.150827 4.920401 47 H 6.779213 7.935559 8.090678 7.125560 5.813461 48 H 7.832417 8.935364 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625569 6.449319 7.212636 7.220864 33 H 3.166472 3.691029 4.104776 4.099174 3.622095 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146017 10.516531 11.167035 10.526934 38 H 10.057760 10.632976 12.018672 12.853066 12.391363 39 H 8.148490 8.179858 9.462069 10.598621 10.582408 40 H 5.896194 6.121850 7.460135 8.471790 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653790 4.733129 5.437917 5.221185 47 H 4.007771 4.726860 5.638076 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481669 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435405 5.026377 4.977341 0.000000 35 H 2.834333 7.123832 4.781312 3.478078 0.000000 36 H 7.859565 8.747110 8.548885 5.221556 5.207273 37 H 9.149682 8.385534 9.278817 5.635474 6.817839 38 H 11.045410 9.135778 10.909128 7.025675 8.942900 39 H 9.444193 7.408324 9.508960 5.021411 8.084450 40 H 7.128742 6.481372 7.589258 2.755639 5.630263 41 H 3.369568 5.286264 4.249532 3.171776 4.523268 42 H 3.390737 7.995292 4.866317 6.933455 6.065733 43 H 2.136404 8.009669 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679651 3.643638 2.559927 45 H 4.108168 4.599313 3.788110 2.557237 3.021667 46 H 4.247580 7.421936 6.262542 2.649829 3.062936 47 H 4.427273 8.598615 6.839953 3.879415 2.513094 48 H 3.063717 7.888863 5.746270 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807150 10.090450 7.331087 5.431271 42 H 11.095784 12.250126 13.924527 11.573552 9.489866 43 H 9.732365 11.175785 13.144321 11.547092 9.237920 44 H 6.033382 7.108837 9.063450 8.307969 6.114516 45 H 4.831146 5.527656 7.345663 6.680139 4.606813 46 H 5.808377 6.877564 8.454207 6.377362 4.041431 47 H 5.372532 6.965268 8.864646 7.544065 5.156772 48 H 6.703190 8.112404 9.924594 8.087630 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871722 5.983256 4.908322 4.823644 48 H 3.556899 5.129986 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191785898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000026 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 966. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3611 3445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2072 699. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000102 0.000000418 0.000000045 2 9 0.000000250 0.000000915 0.000000519 3 9 -0.000000157 0.000000613 0.000000027 4 8 -0.000000101 0.000000072 -0.000000186 5 7 0.000000554 0.000000067 0.000000288 6 7 0.000000580 -0.000000453 0.000000487 7 7 0.000000490 -0.000000239 0.000000437 8 7 -0.000000301 0.000000113 -0.000000104 9 7 -0.000000463 -0.000001782 -0.000000976 10 6 0.000000569 -0.000000703 0.000000493 11 6 0.000000666 0.000000085 0.000000670 12 6 0.000000348 -0.000000033 0.000000356 13 6 0.000000118 0.000000397 0.000000144 14 6 -0.000000071 0.000000498 0.000000098 15 6 -0.000000360 0.000000616 -0.000000151 16 6 0.000000017 0.000000162 -0.000000098 17 6 -0.000000011 0.000000065 -0.000000110 18 6 -0.000000135 -0.000000368 -0.000000144 19 6 -0.000000319 -0.000001588 -0.000000753 20 6 -0.000000211 -0.000000504 -0.000000313 21 6 -0.000000135 -0.000000742 -0.000000465 22 6 -0.000000159 -0.000001038 -0.000000543 23 6 -0.000000419 -0.000001138 -0.000000672 24 6 -0.000000459 -0.000000983 -0.000000745 25 6 -0.000000308 -0.000000684 -0.000000456 26 6 0.000000118 0.000000498 0.000000235 27 6 -0.000000043 0.000000468 0.000000070 28 6 -0.000000059 0.000000643 0.000000222 29 6 0.000000082 0.000000983 0.000000324 30 6 0.000000181 0.000001041 0.000000442 31 6 0.000000158 0.000000842 0.000000422 32 1 0.000000679 -0.000000774 0.000000397 33 1 0.000000694 0.000000234 0.000000756 34 1 -0.000000172 -0.000000066 -0.000000048 35 1 0.000000017 0.000000734 0.000000224 36 1 -0.000000046 -0.000000054 -0.000000052 37 1 -0.000000053 -0.000000614 -0.000000236 38 1 -0.000000140 -0.000001213 -0.000000505 39 1 -0.000000495 -0.000001106 -0.000000770 40 1 -0.000000405 -0.000000531 -0.000000516 41 1 -0.000000139 0.000000254 -0.000000066 42 1 0.000000072 0.000001119 0.000000407 43 1 0.000000259 0.000001262 0.000000631 44 1 0.000000450 0.000000349 0.000000485 45 1 0.000000326 0.000000020 0.000000358 46 1 -0.000000497 0.000000492 -0.000000326 47 1 -0.000000493 0.000000786 -0.000000219 48 1 -0.000000376 0.000000864 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 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= -3.96D-11 DEPred=-2.34D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00265 0.00300 0.00400 0.00468 Eigenvalues --- 0.00806 0.00943 0.01265 0.01378 0.01625 Eigenvalues --- 0.01794 0.01900 0.02044 0.02066 0.02070 Eigenvalues --- 0.02128 0.02139 0.02169 0.02178 0.02184 Eigenvalues --- 0.02185 0.02202 0.02211 0.02217 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02299 0.02411 Eigenvalues --- 0.02459 0.02489 0.03097 0.04558 0.04657 Eigenvalues --- 0.04851 0.05071 0.05454 0.05549 0.05583 Eigenvalues --- 0.05739 0.05986 0.06067 0.06661 0.07116 Eigenvalues --- 0.07389 0.08492 0.08577 0.09792 0.12600 Eigenvalues --- 0.15003 0.15453 0.15819 0.15915 0.15948 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16022 0.16071 0.16148 0.16889 0.18462 Eigenvalues --- 0.19025 0.19327 0.20616 0.22035 0.22072 Eigenvalues --- 0.22547 0.22927 0.23011 0.23335 0.23807 Eigenvalues --- 0.24075 0.24547 0.24688 0.24869 0.24964 Eigenvalues --- 0.25083 0.25137 0.25804 0.25969 0.26695 Eigenvalues --- 0.27348 0.28083 0.29288 0.29457 0.30854 Eigenvalues --- 0.32102 0.33649 0.34435 0.34474 0.34541 Eigenvalues --- 0.34629 0.34692 0.34805 0.34914 0.35337 Eigenvalues --- 0.35414 0.35454 0.35481 0.35493 0.35507 Eigenvalues --- 0.35681 0.35865 0.35974 0.36422 0.37018 Eigenvalues --- 0.39494 0.40394 0.41076 0.41776 0.42316 Eigenvalues --- 0.42874 0.43912 0.45368 0.45649 0.46613 Eigenvalues --- 0.46777 0.46816 0.47041 0.47531 0.47598 Eigenvalues --- 0.47987 0.48423 0.49389 0.51418 0.52012 Eigenvalues --- 0.52269 0.53647 0.54437 0.56140 0.59213 Eigenvalues --- 0.62987 0.67635 1.26076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.20260979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09047689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 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2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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 0.000026 0.000004 NO Predicted change in Energy=-1.135615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978185 6.697038 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111874 11.211067 5.092799 6 7 0 2.119617 10.938336 5.949374 7 7 0 2.690750 12.639415 4.570852 8 7 0 -0.488452 7.380320 6.491850 9 7 0 3.765255 4.201909 11.975031 10 6 0 3.039172 11.819620 5.596134 11 6 0 1.470158 12.222812 4.280614 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117274 3.454777 16 6 0 -1.474112 7.894575 5.808751 17 6 0 -2.183377 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684183 11.264260 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110072 6.365495 10.063859 22 6 0 0.820342 5.789975 10.913498 23 6 0 2.016637 5.276165 10.391302 24 6 0 2.266327 5.347851 9.013787 25 6 0 1.326191 5.922763 8.172834 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971346 28 6 0 1.298763 9.714401 0.656572 29 6 0 0.333108 10.497242 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875812 6.102687 33 1 0 0.819202 12.621162 3.514930 34 1 0 0.904852 7.986688 5.328331 35 1 0 -2.211277 8.976481 4.142131 36 1 0 -2.733573 7.069897 8.959582 37 1 0 -1.020118 6.779549 10.485429 38 1 0 0.631356 5.743189 11.980537 39 1 0 3.191575 4.950842 8.610001 40 1 0 1.514928 5.971662 7.106318 41 1 0 1.959756 8.677239 2.417922 42 1 0 0.455433 10.811359 -0.987683 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940703 11.088941 4.832316 45 1 0 -0.255087 10.114671 6.144217 46 1 0 -0.485808 6.497247 3.634458 47 1 0 -2.261062 6.515247 3.636676 48 1 0 -1.369380 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889963 5.610906 2.849374 0.000000 6 N 5.931007 5.191585 6.206947 3.088516 1.350426 7 N 7.631348 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380983 9 N 9.349677 12.700829 13.150268 9.016924 10.175158 10 C 7.212564 5.853087 6.192063 4.070754 2.082825 11 C 6.597602 4.029089 5.272005 3.817868 1.345972 12 C 4.088566 3.016211 5.832486 2.422632 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923937 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189468 11.583982 12.250050 7.982086 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055175 21 C 4.699787 8.733143 10.833266 6.075900 7.048699 22 C 6.074299 9.959001 11.629705 6.963132 7.959508 23 C 6.765144 10.226128 11.210978 6.768348 8.007233 24 C 6.297209 9.317127 9.905940 5.611666 7.147322 25 C 4.981842 7.997381 8.968455 4.473596 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928158 6.837452 4.794722 3.124972 33 H 6.782679 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977566 3.239592 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254356 10.607632 6.044063 6.847537 37 H 4.424022 8.743917 11.363586 6.577995 7.298233 38 H 6.770951 10.821200 12.678313 7.984214 8.807356 39 H 7.122506 9.756671 9.744009 5.799750 7.475713 40 H 4.925970 7.377607 7.958805 3.626032 5.627440 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596948 5.992849 6.128862 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153621 2.315878 6.154669 3.361514 2.072641 45 H 3.494980 3.844207 6.773014 2.723599 2.043562 46 H 4.209508 4.652276 5.472448 2.627842 5.186468 47 H 3.464364 4.390144 6.573536 3.944378 5.962191 48 H 4.611218 3.469287 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186736 11.276876 7.632929 0.000000 10 C 1.321749 1.358184 5.740542 9.962281 0.000000 11 C 2.203732 1.321983 5.672341 11.349291 2.086854 12 C 2.433712 3.603047 3.376434 10.050677 3.472778 13 C 3.299757 4.420374 2.971712 10.014506 4.295688 14 C 4.610608 5.902657 2.477977 10.052248 5.731836 15 C 5.742884 6.943038 3.172542 10.365091 6.790632 16 C 4.711597 6.433658 1.304840 8.894367 5.985057 17 C 6.028376 8.039316 2.306679 7.760709 7.344405 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632517 7.872643 2.462875 5.393382 6.856324 21 C 6.543040 8.796578 3.732598 4.832374 7.721773 22 C 7.268856 9.520630 4.877819 3.510173 8.339915 23 C 7.197327 9.410075 5.090056 2.592275 8.176552 24 C 6.376965 8.549076 4.252048 3.511258 7.359445 25 C 5.543400 7.742720 2.871082 4.833950 6.659325 26 C 4.030768 4.384341 4.428573 11.349546 4.665394 27 C 4.406733 4.500223 5.184424 11.515261 4.793931 28 C 5.494139 5.080838 6.533953 12.828821 5.644488 29 C 6.186637 5.536349 7.209796 13.920861 6.317565 30 C 5.925630 5.438103 6.691542 13.794187 6.220028 31 C 4.916578 4.881692 5.366662 12.575046 5.443477 32 H 2.100893 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167531 12.293753 3.146768 34 H 3.251704 5.040940 1.913832 8.166093 4.395272 35 H 5.086418 6.134391 3.322203 10.948507 6.145306 36 H 6.897799 8.927696 3.350617 7.717063 8.197392 37 H 6.908635 9.115414 4.073361 5.635861 8.110817 38 H 8.098111 10.329688 5.836083 3.492406 9.136804 39 H 6.639136 8.699408 4.891987 3.494772 7.502449 40 H 5.135370 7.229804 2.524960 5.648040 6.229172 41 H 4.196340 4.568183 4.926724 10.706388 4.597905 42 H 7.135012 6.263845 8.282896 14.922189 7.144155 43 H 6.722185 6.106760 7.453148 14.707892 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766222 9.226175 3.749585 46 H 5.645384 6.978079 2.990738 9.638738 6.678422 47 H 6.640982 7.930861 3.470233 10.544961 7.750376 48 H 6.088565 6.954196 4.179702 11.327549 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504290 2.481299 17 C 7.213431 4.789383 4.818321 3.915602 4.672961 18 C 6.677297 4.387638 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930558 8.920800 9.263586 20 C 7.394477 5.368947 5.284208 4.933881 5.478597 21 C 8.381599 6.411705 6.529580 6.146626 6.769435 22 C 9.262764 7.492119 7.596448 7.344967 7.885375 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384623 6.840155 6.599875 6.599409 6.872789 25 C 7.406803 5.641357 5.344399 5.237348 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664789 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635648 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621503 6.564199 6.821420 6.313049 7.047306 38 H 10.098412 8.352958 8.558061 8.275874 8.864001 39 H 8.636459 7.297527 6.941232 7.075229 7.214656 40 H 6.860283 5.154863 4.628415 4.613571 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817920 42 H 5.547687 6.137419 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171648 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368944 28 C 6.127442 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912224 9.548911 30 C 5.875055 8.223345 7.968248 12.734352 9.098615 31 C 4.533757 6.861606 6.616151 11.494366 7.770744 32 H 6.769880 7.943547 7.060156 8.909908 7.156934 33 H 5.732497 7.626434 7.224896 11.301379 8.089867 34 H 2.428735 4.179004 3.163877 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729838 4.583251 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187181 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759363 6.901866 42 H 7.643447 10.059093 9.631007 13.929500 10.619067 43 H 6.521051 8.785499 8.671496 13.629899 9.876668 44 H 3.382591 5.142260 5.011103 9.887906 6.132713 45 H 2.554875 3.925590 3.539288 8.134949 4.485697 46 H 2.767096 4.797421 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395246 9.434627 5.581536 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034268 7.925752 6.715113 27 C 8.701211 9.609097 9.364009 8.142005 7.057337 28 C 10.084494 10.992476 10.722791 9.478712 8.418519 29 C 10.848526 11.856184 11.712668 10.522985 9.381390 30 C 10.332887 11.440586 11.459998 10.364857 9.134190 31 C 8.979196 10.110785 10.191785 9.149177 7.886796 32 H 7.930552 8.381536 8.115139 7.353357 6.843885 33 H 9.104141 10.069952 10.132488 9.232153 8.174452 34 H 5.107206 6.002231 5.849501 4.732828 3.539563 35 H 6.804349 8.074401 8.403555 7.546451 6.171340 36 H 2.932297 4.252799 5.275584 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044853 8.668640 7.394880 6.411518 42 H 11.925690 12.922290 12.749786 11.539440 10.419774 43 H 11.064788 12.224685 12.326941 11.277443 10.014080 44 H 7.097177 8.255973 8.569512 7.792936 6.556468 45 H 5.425951 6.527296 6.827123 6.108563 4.918112 46 H 6.441718 7.429044 7.308092 6.150816 4.920389 47 H 6.779223 7.935566 8.090674 7.125545 5.813446 48 H 7.832419 8.935365 8.935485 7.822519 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341458 9.145996 10.516510 11.167013 10.526911 38 H 10.057745 10.632962 12.018658 12.853051 12.391347 39 H 8.148515 8.179886 9.462097 10.598647 10.582433 40 H 5.896223 6.121881 7.460164 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991265 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324165 3.653797 4.733136 5.437923 5.221190 47 H 4.007774 4.726864 5.638081 5.958386 5.404079 48 H 2.666552 3.192121 3.927102 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859560 8.747113 8.548859 5.221554 5.207273 37 H 9.149658 8.385496 9.278760 5.635455 6.817830 38 H 11.045394 9.135759 10.909093 7.025662 8.942894 39 H 9.444217 7.408434 9.509033 5.021436 8.084457 40 H 7.128768 6.481474 7.589332 2.755677 5.630271 41 H 3.369568 5.286248 4.249566 3.171777 4.523269 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649826 3.062937 47 H 4.427274 8.598619 6.839959 3.879413 2.513093 48 H 3.063720 7.888859 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807130 10.090436 7.331116 5.431305 42 H 11.095782 12.250104 13.924513 11.573577 9.489893 43 H 9.732360 11.175761 13.144305 11.547115 9.237944 44 H 6.033359 7.108787 9.063415 8.308002 6.114553 45 H 4.831131 5.527607 7.345630 6.680173 4.606856 46 H 5.808384 6.877572 8.454212 6.377346 4.041410 47 H 5.372544 6.965287 8.864659 7.544043 5.156744 48 H 6.703197 8.112408 9.924597 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871726 5.983258 4.908318 4.823645 48 H 3.556902 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188646893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 590. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000037 0.000000328 0.000000191 2 9 0.000000319 0.000000892 0.000000535 3 9 -0.000000125 0.000000586 0.000000018 4 8 0.000000001 -0.000000025 -0.000000088 5 7 0.000000267 -0.000000217 0.000000579 6 7 0.000000490 -0.000000355 0.000000276 7 7 0.000000930 -0.000000334 0.000000746 8 7 -0.000000086 -0.000000108 -0.000000314 9 7 -0.000000472 -0.000001782 -0.000000984 10 6 0.000000617 -0.000000396 0.000000334 11 6 0.000000646 -0.000000077 0.000000581 12 6 0.000000398 0.000000203 0.000000313 13 6 0.000000027 0.000000349 0.000000144 14 6 -0.000000114 0.000000398 0.000000044 15 6 -0.000000395 0.000000752 -0.000000131 16 6 -0.000000148 0.000000364 0.000000050 17 6 -0.000000201 0.000000025 -0.000000132 18 6 -0.000000169 -0.000000094 -0.000000097 19 6 -0.000000395 -0.000001499 -0.000000833 20 6 -0.000000199 -0.000000546 -0.000000417 21 6 -0.000000178 -0.000000728 -0.000000321 22 6 -0.000000206 -0.000001093 -0.000000516 23 6 -0.000000287 -0.000001227 -0.000000628 24 6 -0.000000379 -0.000000974 -0.000000629 25 6 -0.000000348 -0.000000642 -0.000000561 26 6 0.000000034 0.000000551 0.000000179 27 6 -0.000000021 0.000000433 0.000000089 28 6 -0.000000104 0.000000718 0.000000131 29 6 0.000000107 0.000000946 0.000000354 30 6 0.000000180 0.000001023 0.000000534 31 6 0.000000099 0.000000852 0.000000361 32 1 0.000000611 -0.000000803 0.000000376 33 1 0.000000605 0.000000302 0.000000639 34 1 -0.000000080 -0.000000140 -0.000000037 35 1 0.000000023 0.000000726 0.000000213 36 1 -0.000000094 -0.000000067 -0.000000113 37 1 -0.000000045 -0.000000667 -0.000000228 38 1 -0.000000174 -0.000001220 -0.000000511 39 1 -0.000000478 -0.000001076 -0.000000803 40 1 -0.000000362 -0.000000499 -0.000000527 41 1 -0.000000151 0.000000237 -0.000000048 42 1 0.000000071 0.000001123 0.000000401 43 1 0.000000267 0.000001263 0.000000626 44 1 0.000000429 0.000000363 0.000000547 45 1 0.000000326 -0.000000009 0.000000309 46 1 -0.000000451 0.000000477 -0.000000306 47 1 -0.000000455 0.000000812 -0.000000220 48 1 -0.000000368 0.000000856 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000043 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= -8.19D-12 DEPred=-1.14D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00306 0.00398 0.00508 Eigenvalues --- 0.00800 0.00936 0.01240 0.01392 0.01624 Eigenvalues --- 0.01795 0.01898 0.02041 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02168 0.02177 0.02184 Eigenvalues --- 0.02185 0.02202 0.02211 0.02217 0.02229 Eigenvalues --- 0.02236 0.02254 0.02264 0.02298 0.02408 Eigenvalues --- 0.02460 0.02489 0.03091 0.04547 0.04658 Eigenvalues --- 0.04820 0.05068 0.05463 0.05548 0.05580 Eigenvalues --- 0.05781 0.05958 0.06064 0.06664 0.07127 Eigenvalues --- 0.07389 0.08489 0.08569 0.09782 0.12602 Eigenvalues --- 0.15038 0.15463 0.15806 0.15878 0.15946 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16022 0.16072 0.16152 0.16904 0.18397 Eigenvalues --- 0.18959 0.19296 0.20584 0.22003 0.22052 Eigenvalues --- 0.22409 0.22926 0.23013 0.23354 0.23813 Eigenvalues --- 0.24081 0.24512 0.24693 0.24863 0.24964 Eigenvalues --- 0.25089 0.25133 0.25805 0.25958 0.26666 Eigenvalues --- 0.27340 0.28112 0.29315 0.29473 0.30879 Eigenvalues --- 0.32091 0.33655 0.34425 0.34477 0.34540 Eigenvalues --- 0.34596 0.34693 0.34806 0.34931 0.35337 Eigenvalues --- 0.35414 0.35454 0.35478 0.35493 0.35511 Eigenvalues --- 0.35682 0.35879 0.35975 0.36419 0.36976 Eigenvalues --- 0.39493 0.40364 0.41051 0.41774 0.42313 Eigenvalues --- 0.42856 0.43851 0.45369 0.45640 0.46619 Eigenvalues --- 0.46768 0.46807 0.46951 0.47533 0.47602 Eigenvalues --- 0.47987 0.48522 0.49392 0.51296 0.51907 Eigenvalues --- 0.52281 0.53632 0.54362 0.56133 0.59203 Eigenvalues --- 0.63076 0.67572 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.04104420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09373955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.140416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352718 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119614 10.938331 5.949389 7 7 0 2.690780 12.639384 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765266 4.201930 11.975030 10 6 0 3.039183 11.819600 5.596148 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474116 7.894581 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264259 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365460 10.063854 22 6 0 0.820327 5.789943 10.913493 23 6 0 2.016642 5.276177 10.391301 24 6 0 2.266349 5.347900 9.013792 25 6 0 1.326209 5.922807 8.172839 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102710 33 1 0 0.819243 12.621137 3.514908 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069881 8.959577 37 1 0 -1.020153 6.779479 10.485422 38 1 0 0.631327 5.743128 11.980528 39 1 0 3.191613 4.950925 8.610009 40 1 0 1.514961 5.971735 7.106327 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455425 10.811353 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088952 4.832311 45 1 0 -0.255091 10.114679 6.144215 46 1 0 -0.485819 6.497253 3.634457 47 1 0 -2.261073 6.515256 3.636680 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444975 3.889968 5.610911 2.849369 0.000000 6 N 5.931009 5.191591 6.206970 3.088519 1.350426 7 N 7.631362 5.337296 5.675143 4.507052 2.192135 8 N 2.556132 5.270495 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150262 9.016919 10.175139 10 C 7.212569 5.853096 6.192081 4.070748 2.082826 11 C 6.597620 4.029099 5.271991 3.817850 1.345972 12 C 4.088580 3.016210 5.832487 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848144 15 C 3.715817 3.809642 5.598242 2.961783 5.058412 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583979 12.250044 7.982082 9.174993 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733155 10.833275 6.075911 7.048719 22 C 6.074299 9.959010 11.629712 6.963141 7.959522 23 C 6.765145 10.226127 11.210974 6.768344 8.007219 24 C 6.297210 9.317114 9.905924 5.611649 7.147281 25 C 4.981844 7.997368 8.968439 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998003 6.928168 6.837478 4.794719 3.124972 33 H 6.782704 3.424331 5.081030 4.308422 2.136281 34 H 4.104965 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357059 4.115882 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743941 11.363605 6.578016 7.298279 38 H 6.770949 10.821216 12.678327 7.984229 8.807385 39 H 7.122508 9.756650 9.743982 5.799721 7.475650 40 H 4.925973 7.377584 7.958776 3.625994 5.627371 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128869 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315875 6.154666 3.361514 2.072642 45 H 3.494992 3.844201 6.773017 2.723602 2.043562 46 H 4.209500 4.652274 5.472441 2.627843 5.186464 47 H 3.464351 4.390144 6.573531 3.944379 5.962189 48 H 4.611211 3.469284 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276836 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943031 3.172545 10.365096 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028375 8.039324 2.306679 7.760711 7.344405 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543054 8.796595 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339918 23 C 7.197304 9.410044 5.090056 2.592275 8.176520 24 C 6.376912 8.549012 4.252045 3.511258 7.359379 25 C 5.543348 7.742660 2.871078 4.833950 6.659263 26 C 4.030781 4.384341 4.428572 11.349541 4.665404 27 C 4.406751 4.500219 5.184422 11.515256 4.793943 28 C 5.494160 5.080838 6.533951 12.828816 5.644505 29 C 6.186656 5.536356 7.209794 13.920856 6.317584 30 C 5.925645 5.438115 6.691542 13.794182 6.220044 31 C 4.916589 4.881700 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359909 9.665626 1.081882 33 H 3.232569 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040921 1.913831 8.166088 4.395259 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897800 8.927708 3.350617 7.717067 8.197395 37 H 6.908675 9.115463 4.073368 5.635860 8.110859 38 H 8.098134 10.329715 5.836086 3.492406 9.136827 39 H 6.639060 8.699313 4.891982 3.494773 7.502353 40 H 5.135289 7.229712 2.524953 5.648040 6.229078 41 H 4.196358 4.568171 4.926722 10.706382 4.597914 42 H 7.135032 6.263853 8.282895 14.922183 7.144176 43 H 6.722199 6.106776 7.453148 14.707887 6.988188 44 H 3.261295 3.957248 4.088092 10.981602 4.117854 45 H 2.521029 4.186617 2.766223 9.226174 3.749583 46 H 5.645385 6.978065 2.990742 9.638745 6.678417 47 H 6.640982 7.930855 3.470235 10.544967 7.750373 48 H 6.088571 6.954192 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386741 8.973216 8.930555 8.920799 9.263590 20 C 7.394469 5.368950 5.284208 4.933881 5.478598 21 C 8.381621 6.411729 6.529593 6.146630 6.769432 22 C 9.262777 7.492137 7.596457 7.344970 7.885373 23 C 9.267937 7.684052 7.631081 7.543969 7.934405 24 C 8.384572 6.840133 6.599860 6.599406 6.872798 25 C 7.406754 5.641334 5.344383 5.237344 5.562447 26 C 3.317687 2.518222 1.524997 2.537944 2.998284 27 C 3.744883 3.587160 2.534395 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714871 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596347 4.874732 5.922514 34 H 4.400214 2.662676 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951777 5.672063 37 H 8.621554 6.564242 6.821444 6.313057 7.047300 38 H 10.098442 8.352987 8.558077 8.275879 8.863997 39 H 8.636381 7.297490 6.941207 7.075223 7.214668 40 H 6.860204 5.154818 4.628384 4.613564 4.790866 41 H 4.034881 3.827193 2.725648 3.862784 3.817916 42 H 5.547685 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720721 1.091176 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368942 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554670 12.912219 9.548910 30 C 5.875055 8.223348 7.968249 12.734348 9.098615 31 C 4.533758 6.861610 6.616153 11.494362 7.770744 32 H 6.769871 7.943541 7.060140 8.909861 7.156909 33 H 5.732500 7.626453 7.224900 11.301358 8.089863 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759357 6.901864 42 H 7.643447 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671498 13.629895 9.876669 44 H 3.382600 5.142281 5.011115 9.887906 6.132721 45 H 2.554876 3.925603 3.539295 8.134948 4.485703 46 H 2.767096 4.797415 4.188656 8.574383 5.084866 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079505 9.034266 7.925738 6.715098 27 C 8.701221 9.609105 9.364005 8.141989 7.057321 28 C 10.084504 10.992484 10.722787 9.478697 8.418504 29 C 10.848536 11.856192 11.712665 10.522970 9.381375 30 C 10.332899 11.440595 11.459996 10.364843 9.134177 31 C 8.979208 10.110794 10.191783 9.149164 7.886783 32 H 7.930559 8.381534 8.115098 7.353280 6.843815 33 H 9.104167 10.069968 10.132472 9.232107 8.174409 34 H 5.107216 6.002238 5.849498 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044860 8.668636 7.394863 6.411501 42 H 11.925701 12.922298 12.749782 11.539426 10.419759 43 H 11.064799 12.224694 12.326939 11.277430 10.014067 44 H 7.097206 8.255996 8.569515 7.792919 6.556450 45 H 5.425979 6.527318 6.827124 6.108544 4.918091 46 H 6.441715 7.429042 7.308097 6.150828 4.920401 47 H 6.779214 7.935560 8.090679 7.125560 5.813461 48 H 7.832418 8.935365 8.935489 7.822526 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625569 6.449318 7.212635 7.220864 33 H 3.166473 3.691030 4.104777 4.099175 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341481 9.146017 10.516531 11.167034 10.526934 38 H 10.057760 10.632976 12.018672 12.853066 12.391363 39 H 8.148490 8.179859 9.462070 10.598622 10.582409 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653790 4.733130 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958382 5.404077 48 H 2.666549 3.192117 3.927098 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026376 4.977342 0.000000 35 H 2.834332 7.123832 4.781311 3.478078 0.000000 36 H 7.859565 8.747110 8.548884 5.221556 5.207273 37 H 9.149681 8.385533 9.278815 5.635474 6.817839 38 H 11.045410 9.135777 10.909127 7.025674 8.942899 39 H 9.444194 7.408325 9.508961 5.021411 8.084450 40 H 7.128742 6.481373 7.589259 2.755639 5.630263 41 H 3.369568 5.286263 4.249533 3.171777 4.523268 42 H 3.390737 7.995291 4.866318 6.933455 6.065733 43 H 2.136404 8.009669 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643638 2.559926 45 H 4.108168 4.599313 3.788110 2.557236 3.021667 46 H 4.247580 7.421937 6.262543 2.649829 3.062936 47 H 4.427273 8.598615 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807150 10.090450 7.331088 5.431273 42 H 11.095784 12.250125 13.924527 11.573553 9.489867 43 H 9.732365 11.175784 13.144321 11.547092 9.237921 44 H 6.033382 7.108836 9.063449 8.307970 6.114516 45 H 4.831146 5.527654 7.345662 6.680140 4.606813 46 H 5.808377 6.877565 8.454208 6.377363 4.041432 47 H 5.372533 6.965269 8.864647 7.544066 5.156772 48 H 6.703190 8.112405 9.924595 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556900 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191621606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000095 0.000000416 0.000000052 2 9 0.000000244 0.000000918 0.000000520 3 9 -0.000000162 0.000000612 0.000000034 4 8 -0.000000092 0.000000085 -0.000000190 5 7 0.000000576 0.000000068 0.000000285 6 7 0.000000559 -0.000000483 0.000000495 7 7 0.000000482 -0.000000270 0.000000460 8 7 -0.000000243 0.000000081 -0.000000098 9 7 -0.000000453 -0.000001786 -0.000000968 10 6 0.000000580 -0.000000658 0.000000471 11 6 0.000000653 0.000000106 0.000000634 12 6 0.000000333 0.000000019 0.000000361 13 6 0.000000100 0.000000366 0.000000147 14 6 -0.000000068 0.000000496 0.000000084 15 6 -0.000000366 0.000000625 -0.000000154 16 6 -0.000000030 0.000000182 -0.000000064 17 6 -0.000000016 0.000000057 -0.000000113 18 6 -0.000000144 -0.000000334 -0.000000164 19 6 -0.000000348 -0.000001569 -0.000000778 20 6 -0.000000212 -0.000000509 -0.000000334 21 6 -0.000000132 -0.000000743 -0.000000430 22 6 -0.000000164 -0.000001045 -0.000000544 23 6 -0.000000407 -0.000001142 -0.000000685 24 6 -0.000000450 -0.000000981 -0.000000717 25 6 -0.000000304 -0.000000686 -0.000000464 26 6 0.000000114 0.000000503 0.000000247 27 6 -0.000000045 0.000000466 0.000000078 28 6 -0.000000049 0.000000651 0.000000199 29 6 0.000000076 0.000000978 0.000000339 30 6 0.000000185 0.000001041 0.000000442 31 6 0.000000169 0.000000839 0.000000409 32 1 0.000000692 -0.000000783 0.000000412 33 1 0.000000693 0.000000226 0.000000759 34 1 -0.000000164 -0.000000081 -0.000000054 35 1 0.000000012 0.000000723 0.000000225 36 1 -0.000000055 -0.000000052 -0.000000061 37 1 -0.000000054 -0.000000619 -0.000000234 38 1 -0.000000145 -0.000001211 -0.000000508 39 1 -0.000000497 -0.000001104 -0.000000777 40 1 -0.000000400 -0.000000529 -0.000000517 41 1 -0.000000138 0.000000247 -0.000000063 42 1 0.000000071 0.000001119 0.000000407 43 1 0.000000261 0.000001261 0.000000632 44 1 0.000000454 0.000000344 0.000000499 45 1 0.000000333 0.000000013 0.000000350 46 1 -0.000000490 0.000000488 -0.000000322 47 1 -0.000000488 0.000000791 -0.000000218 48 1 -0.000000374 0.000000865 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000530 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 0.000000039 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= 3.18D-12 DEPred=-1.14D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00264 0.00300 0.00400 0.00468 Eigenvalues --- 0.00805 0.00943 0.01264 0.01381 0.01625 Eigenvalues --- 0.01794 0.01902 0.02043 0.02066 0.02070 Eigenvalues --- 0.02128 0.02139 0.02168 0.02177 0.02184 Eigenvalues --- 0.02185 0.02202 0.02211 0.02218 0.02229 Eigenvalues --- 0.02236 0.02254 0.02264 0.02299 0.02411 Eigenvalues --- 0.02459 0.02489 0.03098 0.04559 0.04656 Eigenvalues --- 0.04854 0.05071 0.05458 0.05549 0.05582 Eigenvalues --- 0.05746 0.05984 0.06067 0.06669 0.07122 Eigenvalues --- 0.07389 0.08494 0.08576 0.09800 0.12592 Eigenvalues --- 0.15007 0.15451 0.15822 0.15899 0.15947 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16022 0.16078 0.16147 0.16890 0.18458 Eigenvalues --- 0.19017 0.19286 0.20609 0.22031 0.22066 Eigenvalues --- 0.22483 0.22927 0.22975 0.23336 0.23796 Eigenvalues --- 0.24064 0.24572 0.24687 0.24847 0.24961 Eigenvalues --- 0.25083 0.25118 0.25803 0.25993 0.26673 Eigenvalues --- 0.27327 0.28092 0.29303 0.29462 0.30877 Eigenvalues --- 0.32114 0.33643 0.34437 0.34478 0.34539 Eigenvalues --- 0.34625 0.34694 0.34807 0.34930 0.35339 Eigenvalues --- 0.35414 0.35454 0.35477 0.35493 0.35510 Eigenvalues --- 0.35683 0.35872 0.35975 0.36418 0.36985 Eigenvalues --- 0.39503 0.40402 0.41073 0.41774 0.42318 Eigenvalues --- 0.42874 0.43896 0.45368 0.45669 0.46618 Eigenvalues --- 0.46779 0.46843 0.47019 0.47532 0.47592 Eigenvalues --- 0.47987 0.48512 0.49440 0.51357 0.51819 Eigenvalues --- 0.52254 0.53627 0.54358 0.56099 0.59217 Eigenvalues --- 0.63057 0.67613 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.34556932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09135081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.568098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352730 -0.045690 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111875 11.211066 5.092798 6 7 0 2.119618 10.938336 5.949374 7 7 0 2.690752 12.639412 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765256 4.201911 11.975031 10 6 0 3.039174 11.819618 5.596134 11 6 0 1.470161 12.222810 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367099 7.117275 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264260 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063858 22 6 0 0.820340 5.789971 10.913497 23 6 0 2.016637 5.276166 10.391302 24 6 0 2.266330 5.347857 9.013788 25 6 0 1.326193 5.922768 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333108 10.497242 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875809 6.102687 33 1 0 0.819205 12.621160 3.514928 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211278 8.976482 4.142132 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020122 6.779540 10.485429 38 1 0 0.631352 5.743181 11.980536 39 1 0 3.191579 4.950852 8.610002 40 1 0 1.514932 5.971671 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455433 10.811359 -0.987683 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832317 45 1 0 -0.255087 10.114672 6.144217 46 1 0 -0.485809 6.497247 3.634458 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369382 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206947 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507068 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380982 9 N 9.349677 12.700829 13.150267 9.016923 10.175156 10 C 7.212565 5.853087 6.192063 4.070753 2.082825 11 C 6.597604 4.029089 5.272004 3.817867 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923939 18 C 2.543405 6.357608 8.778619 4.076002 5.343197 19 C 8.189468 11.583982 12.250048 7.982086 9.175009 20 C 3.983144 7.641962 9.476519 4.753337 6.055175 21 C 4.699786 8.733144 10.833267 6.075901 7.048702 22 C 6.074299 9.959002 11.629705 6.963133 7.959510 23 C 6.765144 10.226128 11.210977 6.768347 8.007232 24 C 6.297209 9.317125 9.905938 5.611664 7.147317 25 C 4.981842 7.997379 8.968453 4.473593 6.123614 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837451 4.794722 3.124972 33 H 6.782681 3.424320 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977566 3.239591 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847539 37 H 4.424022 8.743920 11.363588 6.577997 7.298239 38 H 6.770950 10.821202 12.678315 7.984216 8.807361 39 H 7.122506 9.756669 9.744005 5.799746 7.475706 40 H 4.925970 7.377604 7.958801 3.626027 5.627431 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596948 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315878 6.154669 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573536 3.944378 5.962191 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186733 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962277 0.000000 11 C 2.203732 1.321983 5.672340 11.349288 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052248 5.731836 15 C 5.742884 6.943038 3.172542 10.365092 6.790631 16 C 4.711597 6.433658 1.304840 8.894367 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252540 10.400558 6.487083 1.163107 9.112927 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543043 8.796581 3.732599 4.832374 7.721776 22 C 7.268859 9.520633 4.877819 3.510173 8.339918 23 C 7.197325 9.410072 5.090055 2.592275 8.176550 24 C 6.376959 8.549070 4.252047 3.511258 7.359439 25 C 5.543394 7.742714 2.871081 4.833950 6.659319 26 C 4.030769 4.384341 4.428573 11.349545 4.665394 27 C 4.406734 4.500222 5.184424 11.515260 4.793931 28 C 5.494140 5.080837 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925631 5.438103 6.691542 13.794186 6.220028 31 C 4.916578 4.881692 5.366661 12.575045 5.443478 32 H 2.100893 2.150984 6.359926 9.665672 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251704 5.040939 1.913832 8.166092 4.395271 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908642 9.115422 4.073362 5.635861 8.110824 38 H 8.098116 10.329693 5.836083 3.492406 9.136809 39 H 6.639127 8.699398 4.891986 3.494772 7.502438 40 H 5.135360 7.229794 2.524959 5.648040 6.229162 41 H 4.196340 4.568181 4.926724 10.706386 4.597904 42 H 7.135013 6.263844 8.282896 14.922188 7.144155 43 H 6.722186 6.106761 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521033 4.186617 2.766222 9.226174 3.749585 46 H 5.645384 6.978077 2.990739 9.638739 6.678421 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088566 6.954196 4.179702 11.327550 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386764 8.973219 8.930557 8.920799 9.263586 20 C 7.394477 5.368947 5.284208 4.933881 5.478597 21 C 8.381602 6.411708 6.529582 6.146627 6.769434 22 C 9.262767 7.492121 7.596449 7.344967 7.885374 23 C 9.267956 7.684054 7.631083 7.543968 7.934401 24 C 8.384617 6.840152 6.599873 6.599409 6.872790 25 C 7.406797 5.641354 5.344397 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664789 28 C 4.410801 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094788 30 C 4.376787 4.399718 3.851667 4.424465 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098416 8.352962 8.558063 8.275874 8.864001 39 H 8.636450 7.297522 6.941229 7.075228 7.214657 40 H 6.860274 5.154857 4.628411 4.613570 4.790853 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137419 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099616 5.348149 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171648 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734352 9.098615 31 C 4.533758 6.861606 6.616151 11.494365 7.770744 32 H 6.769879 7.943548 7.060156 8.909904 7.156933 33 H 5.732497 7.626435 7.224897 11.301377 8.089866 34 H 2.428736 4.179004 3.163877 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729838 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783601 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272425 9.759362 6.901865 42 H 7.643448 10.059094 9.631007 13.929499 10.619067 43 H 6.521051 8.785499 8.671497 13.629898 9.876668 44 H 3.382591 5.142262 5.011103 9.887905 6.132713 45 H 2.554875 3.925591 3.539288 8.134948 4.485697 46 H 2.767097 4.797420 4.188656 8.574377 5.084864 47 H 2.690678 4.482428 4.395246 9.434628 5.581536 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034268 7.925750 6.715111 27 C 8.701212 9.609097 9.364008 8.142002 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418517 29 C 10.848527 11.856185 11.712668 10.522983 9.381388 30 C 10.332889 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886795 32 H 7.930555 8.381539 8.115136 7.353349 6.843878 33 H 9.104144 10.069954 10.132487 9.232148 8.174447 34 H 5.107207 6.002232 5.849501 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044854 8.668639 7.394877 6.411515 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255975 8.569512 7.792934 6.556465 45 H 5.425954 6.527298 6.827122 6.108560 4.918109 46 H 6.441718 7.429043 7.308093 6.150818 4.920391 47 H 6.779222 7.935566 8.090674 7.125547 5.813448 48 H 7.832419 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220844 33 H 3.166489 3.691057 4.104805 4.099194 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341461 9.145998 10.516513 11.167015 10.526914 38 H 10.057746 10.632963 12.018660 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896219 6.121877 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192121 3.927102 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026387 4.977359 0.000000 35 H 2.834332 7.123832 4.781305 3.478078 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149661 8.385503 9.278767 5.635457 6.817831 38 H 11.045396 9.135765 10.909097 7.025664 8.942895 39 H 9.444214 7.408422 9.509026 5.021433 8.084456 40 H 7.128765 6.481463 7.589323 2.755672 5.630270 41 H 3.369568 5.286248 4.249564 3.171776 4.523269 42 H 3.390737 7.995264 4.866336 6.933455 6.065733 43 H 2.136404 8.009649 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679641 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247584 7.421939 6.262560 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063720 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331112 5.431301 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144307 11.547112 9.237941 44 H 6.033361 7.108792 9.063419 8.307997 6.114548 45 H 4.831133 5.527612 7.345633 6.680168 4.606850 46 H 5.808383 6.877571 8.454212 6.377348 4.041413 47 H 5.372543 6.965285 8.864658 7.544045 5.156747 48 H 6.703196 8.112408 9.924597 8.087622 5.702773 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983258 4.908318 4.823646 48 H 3.556902 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188974322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2949 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000344 0.000000167 2 9 0.000000328 0.000000887 0.000000539 3 9 -0.000000121 0.000000585 0.000000017 4 8 -0.000000020 -0.000000032 -0.000000033 5 7 0.000000318 -0.000000207 0.000000586 6 7 0.000000448 -0.000000342 0.000000227 7 7 0.000000947 -0.000000287 0.000000721 8 7 -0.000000108 -0.000000103 -0.000000273 9 7 -0.000000461 -0.000001792 -0.000000972 10 6 0.000000618 -0.000000433 0.000000376 11 6 0.000000600 -0.000000118 0.000000594 12 6 0.000000398 0.000000208 0.000000327 13 6 0.000000027 0.000000333 0.000000134 14 6 -0.000000104 0.000000437 0.000000043 15 6 -0.000000391 0.000000737 -0.000000140 16 6 -0.000000130 0.000000345 0.000000039 17 6 -0.000000171 0.000000007 -0.000000114 18 6 -0.000000158 -0.000000100 -0.000000129 19 6 -0.000000402 -0.000001494 -0.000000839 20 6 -0.000000204 -0.000000543 -0.000000406 21 6 -0.000000172 -0.000000728 -0.000000335 22 6 -0.000000216 -0.000001082 -0.000000507 23 6 -0.000000284 -0.000001228 -0.000000633 24 6 -0.000000376 -0.000000981 -0.000000641 25 6 -0.000000359 -0.000000641 -0.000000555 26 6 0.000000024 0.000000556 0.000000169 27 6 -0.000000032 0.000000442 0.000000093 28 6 -0.000000091 0.000000707 0.000000143 29 6 0.000000098 0.000000950 0.000000344 30 6 0.000000172 0.000001028 0.000000531 31 6 0.000000115 0.000000838 0.000000388 32 1 0.000000621 -0.000000797 0.000000377 33 1 0.000000613 0.000000302 0.000000643 34 1 -0.000000077 -0.000000115 -0.000000083 35 1 0.000000021 0.000000725 0.000000211 36 1 -0.000000094 -0.000000063 -0.000000109 37 1 -0.000000043 -0.000000665 -0.000000231 38 1 -0.000000171 -0.000001220 -0.000000510 39 1 -0.000000480 -0.000001078 -0.000000801 40 1 -0.000000365 -0.000000501 -0.000000520 41 1 -0.000000152 0.000000241 -0.000000056 42 1 0.000000071 0.000001125 0.000000396 43 1 0.000000267 0.000001264 0.000000625 44 1 0.000000430 0.000000360 0.000000542 45 1 0.000000325 -0.000000015 0.000000299 46 1 -0.000000457 0.000000476 -0.000000307 47 1 -0.000000459 0.000000811 -0.000000218 48 1 -0.000000369 0.000000855 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000529 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 0.000000037 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= -9.55D-12 DEPred=-8.57D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00256 0.00306 0.00398 0.00501 Eigenvalues --- 0.00800 0.00937 0.01244 0.01391 0.01625 Eigenvalues --- 0.01795 0.01901 0.02041 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02167 0.02177 0.02184 Eigenvalues --- 0.02186 0.02202 0.02211 0.02218 0.02229 Eigenvalues --- 0.02236 0.02254 0.02265 0.02298 0.02408 Eigenvalues --- 0.02461 0.02489 0.03091 0.04550 0.04656 Eigenvalues --- 0.04826 0.05070 0.05464 0.05548 0.05579 Eigenvalues --- 0.05779 0.05959 0.06069 0.06672 0.07130 Eigenvalues --- 0.07388 0.08492 0.08576 0.09789 0.12593 Eigenvalues --- 0.15031 0.15463 0.15810 0.15870 0.15946 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16022 0.16079 0.16150 0.16900 0.18393 Eigenvalues --- 0.18963 0.19270 0.20588 0.22009 0.22055 Eigenvalues --- 0.22372 0.22918 0.22976 0.23351 0.23808 Eigenvalues --- 0.24072 0.24531 0.24691 0.24844 0.24962 Eigenvalues --- 0.25089 0.25115 0.25805 0.25992 0.26631 Eigenvalues --- 0.27324 0.28120 0.29322 0.29472 0.30898 Eigenvalues --- 0.32101 0.33646 0.34426 0.34480 0.34538 Eigenvalues --- 0.34591 0.34694 0.34807 0.34947 0.35339 Eigenvalues --- 0.35414 0.35453 0.35474 0.35492 0.35514 Eigenvalues --- 0.35683 0.35884 0.35975 0.36408 0.36950 Eigenvalues --- 0.39499 0.40378 0.41059 0.41775 0.42315 Eigenvalues --- 0.42860 0.43830 0.45370 0.45656 0.46622 Eigenvalues --- 0.46770 0.46830 0.46942 0.47534 0.47596 Eigenvalues --- 0.47986 0.48597 0.49439 0.51212 0.51763 Eigenvalues --- 0.52228 0.53611 0.54300 0.56099 0.59205 Eigenvalues --- 0.63142 0.67561 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.21597063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09418915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.324492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697037 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949389 7 7 0 2.690779 12.639385 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039183 11.819600 5.596148 11 6 0 1.470187 12.222791 4.280606 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277735 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110089 6.365461 10.063854 22 6 0 0.820327 5.789945 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266348 5.347899 9.013792 25 6 0 1.326209 5.922806 8.172839 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102710 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069881 8.959577 37 1 0 -1.020152 6.779481 10.485422 38 1 0 0.631328 5.743130 11.980529 39 1 0 3.191612 4.950922 8.610010 40 1 0 1.514960 5.971733 7.106327 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832311 45 1 0 -0.255091 10.114679 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636679 48 1 0 -1.369393 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444975 3.889968 5.610911 2.849369 0.000000 6 N 5.931010 5.191591 6.206969 3.088519 1.350426 7 N 7.631361 5.337296 5.675144 4.507053 2.192135 8 N 2.556132 5.270495 7.409144 2.763986 4.380975 9 N 9.349678 12.700825 13.150263 9.016919 10.175139 10 C 7.212569 5.853096 6.192081 4.070748 2.082826 11 C 6.597620 4.029099 5.271992 3.817850 1.345972 12 C 4.088580 3.016210 5.832487 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715817 3.809641 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357609 8.778618 4.076003 5.343195 19 C 8.189469 11.583979 12.250045 7.982082 9.174993 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733154 10.833275 6.075911 7.048718 22 C 6.074299 9.959009 11.629712 6.963140 7.959521 23 C 6.765145 10.226126 11.210974 6.768344 8.007219 24 C 6.297210 9.317115 9.905925 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473578 6.123579 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998003 6.928168 6.837478 4.794719 3.124972 33 H 6.782703 3.424331 5.081031 4.308423 2.136281 34 H 4.104965 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357058 4.115882 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743940 11.363605 6.578016 7.298277 38 H 6.770949 10.821215 12.678327 7.984228 8.807383 39 H 7.122508 9.756651 9.743983 5.799722 7.475651 40 H 4.925973 7.377585 7.958778 3.625996 5.627372 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315875 6.154665 3.361514 2.072642 45 H 3.494992 3.844201 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472441 2.627843 5.186464 47 H 3.464351 4.390144 6.573532 3.944379 5.962189 48 H 4.611211 3.469283 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276836 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962241 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172545 10.365097 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028375 8.039323 2.306679 7.760711 7.344405 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543053 8.796594 3.732601 4.832374 7.721784 22 C 7.268862 9.520637 4.877821 3.510173 8.339918 23 C 7.197304 9.410044 5.090056 2.592275 8.176520 24 C 6.376913 8.549013 4.252045 3.511258 7.359380 25 C 5.543349 7.742661 2.871078 4.833950 6.659264 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406751 4.500219 5.184423 11.515257 4.793943 28 C 5.494159 5.080838 6.533951 12.828817 5.644504 29 C 6.186655 5.536356 7.209795 13.920856 6.317583 30 C 5.925644 5.438115 6.691542 13.794183 6.220044 31 C 4.916589 4.881700 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359909 9.665626 1.081882 33 H 3.232569 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040922 1.913831 8.166088 4.395259 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897800 8.927708 3.350617 7.717066 8.197395 37 H 6.908673 9.115461 4.073367 5.635861 8.110857 38 H 8.098133 10.329714 5.836086 3.492406 9.136825 39 H 6.639061 8.699315 4.891982 3.494773 7.502355 40 H 5.135291 7.229715 2.524953 5.648040 6.229081 41 H 4.196358 4.568172 4.926722 10.706383 4.597913 42 H 7.135032 6.263853 8.282895 14.922184 7.144176 43 H 6.722198 6.106776 7.453148 14.707887 6.988188 44 H 3.261296 3.957248 4.088091 10.981602 4.117854 45 H 2.521029 4.186617 2.766222 9.226174 3.749583 46 H 5.645385 6.978066 2.990742 9.638745 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750373 48 H 6.088571 6.954192 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263591 20 C 7.394469 5.368950 5.284208 4.933881 5.478598 21 C 8.381620 6.411728 6.529593 6.146630 6.769432 22 C 9.262776 7.492136 7.596457 7.344970 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934405 24 C 8.384573 6.840134 6.599861 6.599406 6.872798 25 C 7.406755 5.641334 5.344383 5.237344 5.562447 26 C 3.317688 2.518222 1.524997 2.537944 2.998285 27 C 3.744884 3.587160 2.534396 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656371 29 C 4.714871 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681188 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874733 5.922514 34 H 4.400215 2.662676 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951777 5.672063 37 H 8.621552 6.564240 6.821444 6.313057 7.047300 38 H 10.098441 8.352986 8.558076 8.275879 8.863998 39 H 8.636383 7.297491 6.941208 7.075224 7.214668 40 H 6.860207 5.154819 4.628385 4.613564 4.790866 41 H 4.034882 3.827193 2.725648 3.862784 3.817916 42 H 5.547685 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875055 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770744 32 H 6.769871 7.943541 7.060141 8.909861 7.156910 33 H 5.732500 7.626453 7.224900 11.301358 8.089863 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619066 43 H 6.521052 8.785503 8.671498 13.629895 9.876668 44 H 3.382600 5.142281 5.011114 9.887906 6.132721 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767096 4.797415 4.188656 8.574383 5.084867 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925738 6.715098 27 C 8.701221 9.609104 9.364006 8.141990 7.057322 28 C 10.084504 10.992484 10.722787 9.478698 8.418505 29 C 10.848536 11.856192 11.712665 10.522971 9.381376 30 C 10.332898 11.440595 11.459996 10.364844 9.134177 31 C 8.979207 10.110794 10.191783 9.149164 7.886783 32 H 7.930558 8.381533 8.115098 7.353282 6.843817 33 H 9.104165 10.069967 10.132472 9.232109 8.174410 34 H 5.107216 6.002238 5.849498 4.732813 3.539546 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394864 6.411502 42 H 11.925700 12.922298 12.749783 11.539426 10.419760 43 H 11.064799 12.224694 12.326939 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792920 6.556451 45 H 5.425977 6.527317 6.827124 6.108545 4.918091 46 H 6.441716 7.429043 7.308098 6.150828 4.920402 47 H 6.779214 7.935561 8.090679 7.125560 5.813461 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625568 6.449317 7.212635 7.220863 33 H 3.166474 3.691031 4.104779 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341480 9.146016 10.516530 11.167033 10.526933 38 H 10.057759 10.632976 12.018672 12.853066 12.391362 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896195 6.121852 7.460137 8.471792 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056311 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324161 3.653790 4.733130 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958382 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026376 4.977342 0.000000 35 H 2.834332 7.123832 4.781311 3.478078 0.000000 36 H 7.859565 8.747110 8.548883 5.221556 5.207273 37 H 9.149680 8.385531 9.278813 5.635473 6.817839 38 H 11.045409 9.135776 10.909125 7.025674 8.942899 39 H 9.444195 7.408328 9.508964 5.021412 8.084450 40 H 7.128743 6.481376 7.589262 2.755641 5.630264 41 H 3.369568 5.286263 4.249534 3.171777 4.523268 42 H 3.390737 7.995290 4.866319 6.933455 6.065733 43 H 2.136404 8.009668 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643638 2.559926 45 H 4.108168 4.599314 3.788110 2.557236 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598615 6.839954 3.879416 2.513094 48 H 3.063716 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807149 10.090450 7.331089 5.431274 42 H 11.095784 12.250125 13.924527 11.573554 9.489868 43 H 9.732365 11.175783 13.144320 11.547093 9.237922 44 H 6.033381 7.108834 9.063448 8.307970 6.114517 45 H 4.831145 5.527653 7.345661 6.680141 4.606815 46 H 5.808377 6.877565 8.454209 6.377363 4.041432 47 H 5.372533 6.965270 8.864648 7.544065 5.156772 48 H 6.703190 8.112405 9.924595 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556900 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191514275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3523 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1717 1450. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000048 0.000000408 0.000000060 2 9 0.000000236 0.000000921 0.000000516 3 9 -0.000000165 0.000000613 0.000000039 4 8 -0.000000070 0.000000087 -0.000000198 5 7 0.000000509 0.000000011 0.000000297 6 7 0.000000577 -0.000000499 0.000000504 7 7 0.000000532 -0.000000333 0.000000564 8 7 -0.000000205 0.000000079 -0.000000175 9 7 -0.000000418 -0.000001805 -0.000000936 10 6 0.000000610 -0.000000547 0.000000382 11 6 0.000000685 0.000000143 0.000000617 12 6 0.000000318 0.000000045 0.000000359 13 6 0.000000074 0.000000343 0.000000144 14 6 -0.000000087 0.000000480 0.000000094 15 6 -0.000000370 0.000000637 -0.000000147 16 6 -0.000000072 0.000000208 -0.000000074 17 6 -0.000000084 0.000000070 -0.000000107 18 6 -0.000000167 -0.000000316 -0.000000137 19 6 -0.000000592 -0.000001422 -0.000000999 20 6 -0.000000196 -0.000000520 -0.000000338 21 6 -0.000000132 -0.000000749 -0.000000349 22 6 -0.000000015 -0.000001114 -0.000000588 23 6 -0.000000305 -0.000001204 -0.000000604 24 6 -0.000000457 -0.000001004 -0.000000534 25 6 -0.000000250 -0.000000712 -0.000000480 26 6 0.000000119 0.000000509 0.000000246 27 6 -0.000000042 0.000000465 0.000000077 28 6 -0.000000051 0.000000660 0.000000187 29 6 0.000000076 0.000000973 0.000000353 30 6 0.000000190 0.000001038 0.000000443 31 6 0.000000168 0.000000844 0.000000399 32 1 0.000000661 -0.000000798 0.000000401 33 1 0.000000671 0.000000230 0.000000747 34 1 -0.000000158 -0.000000091 -0.000000050 35 1 0.000000017 0.000000712 0.000000231 36 1 -0.000000054 -0.000000052 -0.000000061 37 1 -0.000000060 -0.000000603 -0.000000236 38 1 -0.000000158 -0.000001187 -0.000000535 39 1 -0.000000531 -0.000001099 -0.000000795 40 1 -0.000000409 -0.000000532 -0.000000537 41 1 -0.000000133 0.000000242 -0.000000058 42 1 0.000000070 0.000001119 0.000000410 43 1 0.000000262 0.000001259 0.000000632 44 1 0.000000456 0.000000340 0.000000506 45 1 0.000000335 0.000000008 0.000000361 46 1 -0.000000486 0.000000483 -0.000000323 47 1 -0.000000480 0.000000797 -0.000000219 48 1 -0.000000373 0.000000864 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 1.86D-11 DEPred=-8.32D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00266 0.00298 0.00398 0.00449 Eigenvalues --- 0.00808 0.00948 0.01272 0.01384 0.01626 Eigenvalues --- 0.01794 0.01905 0.02043 0.02067 0.02070 Eigenvalues --- 0.02128 0.02140 0.02167 0.02177 0.02185 Eigenvalues --- 0.02186 0.02202 0.02211 0.02219 0.02229 Eigenvalues --- 0.02236 0.02255 0.02265 0.02300 0.02411 Eigenvalues --- 0.02460 0.02489 0.03104 0.04559 0.04654 Eigenvalues --- 0.04872 0.05073 0.05457 0.05550 0.05582 Eigenvalues --- 0.05728 0.06004 0.06079 0.06676 0.07119 Eigenvalues --- 0.07385 0.08497 0.08580 0.09813 0.12580 Eigenvalues --- 0.15000 0.15447 0.15821 0.15885 0.15949 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16021 Eigenvalues --- 0.16022 0.16085 0.16149 0.16883 0.18500 Eigenvalues --- 0.19008 0.19266 0.20580 0.22032 0.22059 Eigenvalues --- 0.22539 0.22912 0.22955 0.23335 0.23791 Eigenvalues --- 0.24057 0.24588 0.24690 0.24828 0.24963 Eigenvalues --- 0.25082 0.25111 0.25802 0.26017 0.26649 Eigenvalues --- 0.27310 0.28098 0.29317 0.29459 0.30895 Eigenvalues --- 0.32112 0.33645 0.34437 0.34480 0.34538 Eigenvalues --- 0.34624 0.34692 0.34807 0.34942 0.35341 Eigenvalues --- 0.35414 0.35453 0.35470 0.35493 0.35514 Eigenvalues --- 0.35684 0.35877 0.35974 0.36415 0.36954 Eigenvalues --- 0.39524 0.40376 0.41036 0.41776 0.42326 Eigenvalues --- 0.42874 0.43902 0.45366 0.45746 0.46637 Eigenvalues --- 0.46780 0.46851 0.47074 0.47531 0.47604 Eigenvalues --- 0.47988 0.48619 0.49450 0.51271 0.51690 Eigenvalues --- 0.52265 0.53622 0.54294 0.56075 0.59202 Eigenvalues --- 0.63136 0.67585 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.37972260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08332562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.838458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965195 7.978190 6.697039 2 9 0 -1.998398 10.815028 2.790369 3 9 0 2.386549 9.352736 -0.045687 4 8 0 1.084110 8.429514 4.475449 5 7 0 1.111870 11.211069 5.092798 6 7 0 2.119616 10.938340 5.949370 7 7 0 2.690739 12.639426 4.570854 8 7 0 -0.488452 7.380317 6.491849 9 7 0 3.765251 4.201901 11.975029 10 6 0 3.039167 11.819628 5.596132 11 6 0 1.470149 12.222819 4.280617 12 6 0 -0.110309 10.438746 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351943 8.342810 4.378000 15 6 0 -1.367092 7.117271 3.454777 16 6 0 -1.474110 7.894574 5.808750 17 6 0 -2.183375 7.277750 8.053093 18 6 0 -0.863479 7.031232 7.771735 19 6 0 2.981011 4.684176 11.264258 20 6 0 0.124251 6.435520 8.682216 21 6 0 -0.110064 6.365509 10.063861 22 6 0 0.820349 5.789987 10.913499 23 6 0 2.016635 5.276160 10.391301 24 6 0 2.266318 5.347831 9.013784 25 6 0 1.326183 5.922745 8.172832 26 6 0 0.068958 9.647073 2.728424 27 6 0 1.185581 9.288442 1.971348 28 6 0 1.298767 9.714404 0.656574 29 6 0 0.333111 10.497244 0.042744 30 6 0 -0.785511 10.862263 0.785313 31 6 0 -0.896472 10.436316 2.099190 32 1 0 3.993482 11.875822 6.102683 33 1 0 0.819189 12.621169 3.514935 34 1 0 0.904853 7.986686 5.328331 35 1 0 -2.211276 8.976477 4.142129 36 1 0 -2.733570 7.069905 8.959584 37 1 0 -1.020103 6.779577 10.485432 38 1 0 0.631369 5.743213 11.980540 39 1 0 3.191560 4.950809 8.609997 40 1 0 1.514915 5.971633 7.106314 41 1 0 1.959759 8.677242 2.417924 42 1 0 0.455437 10.811361 -0.987682 43 1 0 -1.573378 11.472708 0.357952 44 1 0 -0.940707 11.088938 4.832318 45 1 0 -0.255087 10.114669 6.144218 46 1 0 -0.485803 6.497244 3.634460 47 1 0 -2.261057 6.515243 3.636674 48 1 0 -1.369374 7.424929 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640692 4.246414 4.794723 0.000000 5 N 5.444958 3.889961 5.610903 2.849375 0.000000 6 N 5.931004 5.191584 6.206940 3.088515 1.350426 7 N 7.631342 5.337280 5.675148 4.507074 2.192134 8 N 2.556133 5.270496 7.409146 2.763988 4.380986 9 N 9.349676 12.700830 13.150268 9.016924 10.175165 10 C 7.212560 5.853084 6.192059 4.070756 2.082825 11 C 6.597594 4.029086 5.272008 3.817873 1.345972 12 C 4.088559 3.016212 5.832485 2.422632 1.445885 13 C 4.036729 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879225 2.439543 3.848146 15 C 3.715828 3.809645 5.598248 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714859 6.343723 9.527854 4.980216 5.923933 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583983 12.250049 7.982087 9.175017 20 C 3.983144 7.641962 9.476520 4.753338 6.055177 21 C 4.699787 8.733139 10.833262 6.075895 7.048691 22 C 6.074300 9.958997 11.629701 6.963129 7.959503 23 C 6.765144 10.226129 11.210978 6.768348 8.007239 24 C 6.297208 9.317132 9.905945 5.611672 7.147338 25 C 4.981841 7.997386 8.968459 4.473603 6.123635 26 C 5.266989 2.375272 3.626783 2.359043 3.020598 27 C 6.424785 3.624773 2.348380 2.649260 3.666794 28 C 7.594934 4.078694 1.344339 4.034951 4.685618 29 C 7.842456 3.617508 2.352515 4.948574 5.159366 30 C 6.929460 2.343837 3.609875 4.799048 4.719761 31 C 5.609119 1.354766 4.068523 3.687353 3.687190 32 H 7.997999 6.928155 6.837444 4.794724 3.124972 33 H 6.782669 3.424315 5.081073 4.308450 2.136281 34 H 4.104962 4.782221 5.739476 0.977566 3.239595 35 H 2.844739 2.291908 6.230519 3.357059 4.115881 36 H 2.449029 7.254354 10.607632 6.044062 6.847532 37 H 4.424023 8.743908 11.363578 6.577986 7.298215 38 H 6.770951 10.821194 12.678307 7.984208 8.807345 39 H 7.122505 9.756679 9.744017 5.799760 7.475738 40 H 4.925968 7.377616 7.958814 3.626047 5.627466 41 H 6.561606 4.513962 2.589946 2.249787 3.780760 42 H 8.875952 4.504996 2.596948 5.992848 6.128859 43 H 7.371081 2.555354 4.509793 5.768627 5.449567 44 H 4.153612 2.315879 6.154670 3.361514 2.072641 45 H 3.494974 3.844208 6.773013 2.723598 2.043562 46 H 4.209511 4.652278 5.472451 2.627842 5.186469 47 H 3.464370 4.390145 6.573538 3.944378 5.962191 48 H 4.611222 3.469289 4.882165 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438610 0.000000 9 N 9.186746 11.276889 7.632928 0.000000 10 C 1.321749 1.358184 5.740548 9.962294 0.000000 11 C 2.203732 1.321983 5.672344 11.349300 2.086854 12 C 2.433712 3.603048 3.376435 10.050679 3.472779 13 C 3.299756 4.420376 2.971712 10.014507 4.295688 14 C 4.610608 5.902658 2.477976 10.052247 5.731838 15 C 5.742883 6.943041 3.172539 10.365087 6.790633 16 C 4.711598 6.433659 1.304840 8.894366 5.985059 17 C 6.028375 8.039312 2.306679 7.760708 7.344403 18 C 5.242648 7.370884 1.378628 6.862795 6.549247 19 C 8.252551 10.400573 6.487082 1.163107 9.112942 20 C 5.632522 7.872648 2.462875 5.393381 6.856330 21 C 6.543034 8.796570 3.732597 4.832374 7.721766 22 C 7.268853 9.520626 4.877818 3.510173 8.339912 23 C 7.197335 9.410085 5.090055 2.592275 8.176564 24 C 6.376985 8.549100 4.252048 3.511257 7.359470 25 C 5.543420 7.742742 2.871083 4.833949 6.659349 26 C 4.030765 4.384342 4.428573 11.349546 4.665392 27 C 4.406728 4.500225 5.184424 11.515261 4.793928 28 C 5.494133 5.080838 6.533953 12.828821 5.644483 29 C 6.186631 5.536347 7.209796 13.920861 6.317560 30 C 5.925625 5.438100 6.691543 13.794188 6.220023 31 C 4.916574 4.881689 5.366662 12.575046 5.443474 32 H 2.100892 2.150984 6.359933 9.665692 1.081882 33 H 3.232569 2.148952 6.167533 12.293761 3.146768 34 H 3.251707 5.040946 1.913833 8.166093 4.395277 35 H 5.086419 6.134391 3.322203 10.948506 6.145307 36 H 6.897797 8.927690 3.350617 7.717061 8.197389 37 H 6.908619 9.115394 4.073359 5.635861 8.110799 38 H 8.098101 10.329676 5.836081 3.492405 9.136793 39 H 6.639166 8.699444 4.891988 3.494772 7.502485 40 H 5.135402 7.229839 2.524962 5.648040 6.229209 41 H 4.196335 4.568187 4.926724 10.706388 4.597903 42 H 7.135006 6.263842 8.282896 14.922189 7.144149 43 H 6.722181 6.106756 7.453148 14.707892 6.988166 44 H 3.261298 3.957243 4.088086 10.981605 4.117854 45 H 2.521035 4.186616 2.766223 9.226176 3.749586 46 H 5.645383 6.978083 2.990735 9.638732 6.678424 47 H 6.640983 7.930863 3.470231 10.544957 7.750378 48 H 6.088563 6.954198 4.179700 11.327545 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899031 3.919040 2.563892 1.534443 0.000000 16 C 5.453216 2.969495 2.522784 1.504289 2.481299 17 C 7.213426 4.789378 4.818319 3.915602 4.672963 18 C 6.677297 4.387636 4.271198 3.671004 4.347086 19 C 10.386775 8.973222 8.930559 8.920799 9.263582 20 C 7.394480 5.368947 5.284208 4.933881 5.478595 21 C 8.381591 6.411696 6.529575 6.146625 6.769435 22 C 9.262759 7.492113 7.596444 7.344965 7.885374 23 C 9.267965 7.684056 7.631084 7.543968 7.934397 24 C 8.384642 6.840165 6.599880 6.599410 6.872783 25 C 7.406821 5.641367 5.344405 5.237349 5.562433 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744900 3.587159 2.534395 3.622875 3.664790 28 C 4.410805 4.728962 3.809607 4.770381 4.656376 29 C 4.714874 5.089184 4.354288 5.125957 5.094789 30 C 4.376786 4.399718 3.851667 4.424465 4.635649 31 C 3.681183 3.113920 2.564734 3.127810 3.615959 32 H 3.131700 4.459515 5.220736 6.635531 7.641399 33 H 1.081064 2.859773 3.596362 4.874736 5.922528 34 H 4.400237 2.662677 1.923720 2.474487 3.070477 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131206 5.747407 5.877619 4.951777 5.672073 37 H 8.621483 6.564182 6.821411 6.313046 7.047309 38 H 10.098400 8.352948 8.558055 8.275872 8.864002 39 H 8.636488 7.297542 6.941241 7.075231 7.214649 40 H 6.860313 5.154881 4.628427 4.613572 4.790843 41 H 4.034905 3.827191 2.725648 3.862786 3.817920 42 H 5.547687 6.137418 5.438167 6.176642 6.058330 43 H 5.021257 5.080636 4.701048 5.099616 5.348150 44 H 2.720714 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084856 4.226140 2.787408 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881817 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452408 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545174 4.944420 3.764593 2.452724 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248104 5.757348 10.294215 6.764966 27 C 4.872626 7.237428 6.552719 10.525256 7.368943 28 C 6.127442 8.530596 7.905708 11.859852 8.748799 29 C 6.579268 8.992415 8.554669 12.912224 9.548911 30 C 5.875055 8.223344 7.968247 12.734353 9.098615 31 C 4.533757 6.861604 6.616150 11.494366 7.770744 32 H 6.769882 7.943546 7.060160 8.909923 7.156942 33 H 5.732496 7.626427 7.224895 11.301386 8.089868 34 H 2.428735 4.179004 3.163876 7.102974 3.776770 35 H 2.119329 4.264046 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607545 2.940497 37 H 4.829151 2.741834 2.729838 4.583250 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783602 4.034809 2.687433 4.592982 2.152348 41 H 4.888940 7.132970 6.272425 9.759363 6.901866 42 H 7.643447 10.059093 9.631007 13.929500 10.619067 43 H 6.521050 8.785497 8.671496 13.629899 9.876668 44 H 3.382588 5.142253 5.011099 9.887907 6.132711 45 H 2.554874 3.925584 3.539285 8.134949 4.485696 46 H 2.767096 4.797422 4.188655 8.574371 5.084861 47 H 2.690679 4.482433 4.395247 9.434623 5.581536 48 H 3.436327 5.707080 5.403614 10.242137 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079492 9.034269 7.925757 6.715118 27 C 8.701207 9.609093 9.364009 8.142009 7.057343 28 C 10.084490 10.992472 10.722791 9.478717 8.418524 29 C 10.848522 11.856180 11.712668 10.522990 9.381394 30 C 10.332883 11.440583 11.459999 10.364862 9.134195 31 C 8.979191 10.110781 10.191786 9.149182 7.886801 32 H 7.930546 8.381535 8.115153 7.353385 6.843911 33 H 9.104132 10.069946 10.132494 9.232170 8.174468 34 H 5.107202 6.002228 5.849502 4.732833 3.539570 35 H 6.804348 8.074400 8.403555 7.546453 6.171342 36 H 2.932300 4.252801 5.275583 5.288417 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251583 9.044849 8.668640 7.394885 6.411523 42 H 11.925686 12.922286 12.749786 11.539444 10.419778 43 H 11.064784 12.224682 12.326942 11.277447 10.014084 44 H 7.097167 8.255966 8.569513 7.792944 6.556475 45 H 5.425941 6.527288 6.827123 6.108571 4.918121 46 H 6.441718 7.429042 7.308087 6.150809 4.920382 47 H 6.779227 7.935568 8.090671 7.125538 5.813439 48 H 7.832419 8.935364 8.935482 7.822514 6.540314 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635142 5.625547 6.449288 7.212604 7.220837 33 H 3.166495 3.691067 4.104815 4.099200 3.622105 34 H 3.196111 3.611470 4.996547 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302282 8.313670 9.601723 10.033007 9.219307 37 H 8.341449 9.145987 10.516502 11.167004 10.526903 38 H 10.057738 10.632955 12.018651 12.853045 12.391341 39 H 8.148524 8.179894 9.462105 10.598655 10.582441 40 H 5.896234 6.121891 7.460174 8.471826 8.316566 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933702 4.991266 4.056318 45 H 3.462846 4.491216 5.717421 6.141687 5.436736 46 H 3.324167 3.653799 4.733139 5.437926 5.221193 47 H 4.007774 4.726865 5.638082 5.958387 5.404080 48 H 2.666552 3.192121 3.927103 4.233659 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481649 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026393 4.977366 0.000000 35 H 2.834332 7.123833 4.781304 3.478078 0.000000 36 H 7.859559 8.747111 8.548850 5.221553 5.207273 37 H 9.149649 8.385478 9.278740 5.635447 6.817827 38 H 11.045388 9.135749 10.909080 7.025657 8.942893 39 H 9.444225 7.408475 9.509060 5.021445 8.084459 40 H 7.128777 6.481513 7.589358 2.755691 5.630273 41 H 3.369568 5.286245 4.249575 3.171776 4.523269 42 H 3.390737 7.995256 4.866342 6.933454 6.065733 43 H 2.136404 8.009642 4.124304 6.557336 4.577999 44 H 2.810313 5.155505 2.679638 3.643636 2.559922 45 H 4.108172 4.599318 3.788104 2.557234 3.021675 46 H 4.247587 7.421942 6.262567 2.649823 3.062937 47 H 4.427275 8.598620 6.839961 3.879412 2.513092 48 H 3.063722 7.888857 5.746288 3.745139 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456982 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807122 10.090430 7.331125 5.431317 42 H 11.095782 12.250096 13.924506 11.573585 9.489901 43 H 9.732359 11.175753 13.144299 11.547123 9.237952 44 H 6.033350 7.108769 9.063404 8.308015 6.114568 45 H 4.831124 5.527589 7.345618 6.680187 4.606873 46 H 5.808386 6.877574 8.454212 6.377337 4.041399 47 H 5.372550 6.965295 8.864664 7.544032 5.156731 48 H 6.703200 8.112410 9.924597 8.087614 5.702764 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991550 4.535141 0.000000 45 H 4.566947 7.200987 6.087942 1.772105 0.000000 46 H 3.494728 6.392318 6.055870 4.767122 4.408841 47 H 4.896415 6.871728 5.983258 4.908317 4.823646 48 H 3.556902 5.129993 4.541120 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188197056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000016 0.000000313 0.000000245 2 9 0.000000367 0.000000867 0.000000523 3 9 -0.000000094 0.000000577 -0.000000006 4 8 -0.000000011 -0.000000058 -0.000000082 5 7 0.000000389 -0.000000140 0.000000663 6 7 0.000000397 -0.000000330 0.000000223 7 7 0.000000962 -0.000000209 0.000000608 8 7 -0.000000073 -0.000000106 -0.000000232 9 7 -0.000000473 -0.000001793 -0.000000988 10 6 0.000000552 -0.000000557 0.000000435 11 6 0.000000468 -0.000000225 0.000000590 12 6 0.000000522 0.000000214 0.000000277 13 6 0.000000063 0.000000420 0.000000151 14 6 -0.000000076 0.000000329 0.000000014 15 6 -0.000000423 0.000000782 -0.000000129 16 6 -0.000000188 0.000000356 0.000000075 17 6 -0.000000120 0.000000054 -0.000000195 18 6 -0.000000161 -0.000000152 -0.000000057 19 6 -0.000000270 -0.000001555 -0.000000718 20 6 -0.000000223 -0.000000513 -0.000000483 21 6 -0.000000183 -0.000000716 -0.000000385 22 6 -0.000000310 -0.000001041 -0.000000492 23 6 -0.000000302 -0.000001226 -0.000000635 24 6 -0.000000397 -0.000000945 -0.000000761 25 6 -0.000000395 -0.000000615 -0.000000558 26 6 0.000000052 0.000000540 0.000000141 27 6 -0.000000011 0.000000415 0.000000103 28 6 -0.000000154 0.000000733 0.000000141 29 6 0.000000143 0.000000939 0.000000321 30 6 0.000000156 0.000001021 0.000000591 31 6 0.000000037 0.000000874 0.000000350 32 1 0.000000663 -0.000000783 0.000000397 33 1 0.000000645 0.000000330 0.000000655 34 1 -0.000000092 -0.000000133 -0.000000010 35 1 0.000000028 0.000000764 0.000000205 36 1 -0.000000108 -0.000000072 -0.000000113 37 1 -0.000000042 -0.000000689 -0.000000225 38 1 -0.000000178 -0.000001234 -0.000000496 39 1 -0.000000458 -0.000001076 -0.000000799 40 1 -0.000000347 -0.000000504 -0.000000500 41 1 -0.000000179 0.000000253 -0.000000048 42 1 0.000000071 0.000001127 0.000000394 43 1 0.000000263 0.000001267 0.000000619 44 1 0.000000429 0.000000358 0.000000558 45 1 0.000000310 0.000000005 0.000000289 46 1 -0.000000439 0.000000486 -0.000000300 47 1 -0.000000456 0.000000799 -0.000000227 48 1 -0.000000367 0.000000848 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000056 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= 6.68D-11 DEPred=-1.84D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00254 0.00306 0.00398 0.00500 Eigenvalues --- 0.00798 0.00936 0.01242 0.01401 0.01624 Eigenvalues --- 0.01795 0.01903 0.02040 0.02066 0.02070 Eigenvalues --- 0.02128 0.02138 0.02165 0.02176 0.02184 Eigenvalues --- 0.02187 0.02202 0.02211 0.02220 0.02229 Eigenvalues --- 0.02236 0.02254 0.02265 0.02298 0.02408 Eigenvalues --- 0.02461 0.02489 0.03091 0.04548 0.04656 Eigenvalues --- 0.04826 0.05070 0.05465 0.05550 0.05577 Eigenvalues --- 0.05788 0.05967 0.06075 0.06678 0.07127 Eigenvalues --- 0.07386 0.08494 0.08579 0.09789 0.12585 Eigenvalues --- 0.15035 0.15469 0.15800 0.15854 0.15947 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16021 Eigenvalues --- 0.16022 0.16084 0.16158 0.16899 0.18402 Eigenvalues --- 0.18948 0.19260 0.20571 0.21995 0.22052 Eigenvalues --- 0.22344 0.22903 0.22970 0.23349 0.23799 Eigenvalues --- 0.24062 0.24541 0.24688 0.24825 0.24962 Eigenvalues --- 0.25088 0.25108 0.25805 0.26004 0.26593 Eigenvalues --- 0.27313 0.28152 0.29327 0.29476 0.30919 Eigenvalues --- 0.32076 0.33653 0.34425 0.34482 0.34536 Eigenvalues --- 0.34585 0.34695 0.34807 0.34968 0.35341 Eigenvalues --- 0.35414 0.35452 0.35467 0.35491 0.35518 Eigenvalues --- 0.35684 0.35885 0.35975 0.36398 0.36927 Eigenvalues --- 0.39496 0.40353 0.41105 0.41804 0.42314 Eigenvalues --- 0.42848 0.43824 0.45368 0.45602 0.46614 Eigenvalues --- 0.46774 0.46837 0.46955 0.47536 0.47607 Eigenvalues --- 0.47985 0.48643 0.49434 0.51032 0.51664 Eigenvalues --- 0.52204 0.53596 0.54249 0.56086 0.59216 Eigenvalues --- 0.63195 0.67531 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.86899625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08153960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 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0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.258944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429514 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119614 10.938332 5.949390 7 7 0 2.690781 12.639384 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039183 11.819600 5.596149 11 6 0 1.470188 12.222790 4.280605 12 6 0 -0.110305 10.438753 5.112232 13 6 0 -0.053785 9.196370 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367107 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365459 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266349 5.347901 9.013792 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714393 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102712 33 1 0 0.819245 12.621136 3.514907 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020153 6.779477 10.485422 38 1 0 0.631326 5.743126 11.980528 39 1 0 3.191613 4.950926 8.610010 40 1 0 1.514962 5.971736 7.106327 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455423 10.811353 -0.987687 43 1 0 -1.573383 11.472714 0.357953 44 1 0 -0.940695 11.088953 4.832311 45 1 0 -0.255091 10.114679 6.144214 46 1 0 -0.485819 6.497253 3.634457 47 1 0 -2.261073 6.515256 3.636680 48 1 0 -1.369393 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444975 3.889968 5.610911 2.849368 0.000000 6 N 5.931008 5.191591 6.206971 3.088519 1.350426 7 N 7.631361 5.337296 5.675144 4.507052 2.192135 8 N 2.556132 5.270495 7.409144 2.763986 4.380975 9 N 9.349678 12.700825 13.150263 9.016919 10.175139 10 C 7.212568 5.853096 6.192083 4.070747 2.082826 11 C 6.597620 4.029099 5.271991 3.817849 1.345972 12 C 4.088580 3.016209 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715817 3.809642 5.598242 2.961783 5.058412 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250045 7.982082 9.174993 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733155 10.833276 6.075912 7.048720 22 C 6.074299 9.959010 11.629713 6.963141 7.959522 23 C 6.765145 10.226126 11.210975 6.768344 8.007219 24 C 6.297210 9.317114 9.905925 5.611649 7.147280 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929465 2.343837 3.609875 4.799048 4.719771 31 C 5.609126 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837481 4.794718 3.124972 33 H 6.782704 3.424332 5.081029 4.308421 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357058 4.115882 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743941 11.363606 6.578017 7.298280 38 H 6.770949 10.821216 12.678328 7.984229 8.807386 39 H 7.122508 9.756650 9.743982 5.799721 7.475649 40 H 4.925973 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992850 6.128869 43 H 7.371088 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315874 6.154666 3.361514 2.072642 45 H 3.494991 3.844200 6.773017 2.723602 2.043561 46 H 4.209500 4.652274 5.472441 2.627843 5.186464 47 H 3.464351 4.390144 6.573531 3.944379 5.962189 48 H 4.611211 3.469284 4.882160 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276835 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086855 12 C 2.433712 3.603048 3.376435 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610606 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943031 3.172545 10.365096 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028374 8.039323 2.306679 7.760711 7.344404 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252516 10.400524 6.487083 1.163107 9.112892 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543054 8.796596 3.732602 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339918 23 C 7.197304 9.410044 5.090056 2.592275 8.176519 24 C 6.376912 8.549011 4.252045 3.511258 7.359378 25 C 5.543347 7.742659 2.871078 4.833950 6.659262 26 C 4.030781 4.384341 4.428572 11.349542 4.665404 27 C 4.406752 4.500219 5.184423 11.515257 4.793945 28 C 5.494161 5.080839 6.533951 12.828817 5.644506 29 C 6.186657 5.536357 7.209795 13.920856 6.317585 30 C 5.925645 5.438115 6.691542 13.794183 6.220045 31 C 4.916589 4.881701 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359908 9.665625 1.081882 33 H 3.232569 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040921 1.913831 8.166088 4.395259 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897799 8.927708 3.350617 7.717067 8.197394 37 H 6.908675 9.115464 4.073368 5.635860 8.110859 38 H 8.098135 10.329716 5.836086 3.492406 9.136827 39 H 6.639059 8.699311 4.891982 3.494773 7.502351 40 H 5.135288 7.229711 2.524953 5.648040 6.229077 41 H 4.196360 4.568171 4.926722 10.706383 4.597915 42 H 7.135033 6.263854 8.282895 14.922184 7.144177 43 H 6.722199 6.106777 7.453148 14.707888 6.988189 44 H 3.261295 3.957249 4.088092 10.981603 4.117854 45 H 2.521028 4.186617 2.766223 9.226174 3.749583 46 H 5.645385 6.978065 2.990742 9.638744 6.678417 47 H 6.640982 7.930855 3.470235 10.544967 7.750373 48 H 6.088571 6.954192 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347085 19 C 10.386741 8.973217 8.930555 8.920799 9.263590 20 C 7.394469 5.368951 5.284208 4.933881 5.478598 21 C 8.381622 6.411730 6.529594 6.146630 6.769432 22 C 9.262778 7.492138 7.596458 7.344970 7.885373 23 C 9.267938 7.684053 7.631081 7.543969 7.934405 24 C 8.384571 6.840134 6.599860 6.599406 6.872798 25 C 7.406754 5.641334 5.344383 5.237344 5.562447 26 C 3.317687 2.518222 1.524997 2.537944 2.998284 27 C 3.744883 3.587160 2.534396 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714871 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635527 7.641397 33 H 1.081064 2.859774 3.596347 4.874732 5.922513 34 H 4.400214 2.662676 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951776 5.672063 37 H 8.621555 6.564243 6.821445 6.313057 7.047300 38 H 10.098443 8.352988 8.558077 8.275879 8.863997 39 H 8.636380 7.297490 6.941207 7.075223 7.214668 40 H 6.860203 5.154818 4.628384 4.613564 4.790867 41 H 4.034881 3.827193 2.725649 3.862784 3.817915 42 H 5.547685 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080634 4.701048 5.099615 5.348146 44 H 2.720722 1.091175 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787406 2.170060 1.092424 47 H 6.849298 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875055 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769870 7.943540 7.060140 8.909860 7.156909 33 H 5.732500 7.626454 7.224901 11.301358 8.089864 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671498 13.629895 9.876669 44 H 3.382601 5.142281 5.011115 9.887906 6.132721 45 H 2.554876 3.925603 3.539296 8.134949 4.485703 46 H 2.767096 4.797415 4.188656 8.574382 5.084866 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925738 6.715098 27 C 8.701222 9.609105 9.364006 8.141989 7.057322 28 C 10.084505 10.992485 10.722788 9.478697 8.418505 29 C 10.848537 11.856193 11.712666 10.522971 9.381376 30 C 10.332899 11.440596 11.459996 10.364844 9.134177 31 C 8.979208 10.110794 10.191783 9.149164 7.886783 32 H 7.930558 8.381534 8.115097 7.353279 6.843814 33 H 9.104168 10.069969 10.132472 9.232107 8.174408 34 H 5.107217 6.002238 5.849498 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291461 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922299 12.749783 11.539426 10.419760 43 H 11.064800 12.224694 12.326939 11.277430 10.014067 44 H 7.097207 8.255997 8.569515 7.792920 6.556451 45 H 5.425980 6.527319 6.827125 6.108544 4.918091 46 H 6.441715 7.429042 7.308097 6.150828 4.920401 47 H 6.779213 7.935560 8.090678 7.125560 5.813461 48 H 7.832418 8.935364 8.935489 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625570 6.449320 7.212637 7.220865 33 H 3.166472 3.691028 4.104776 4.099175 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146017 10.516532 11.167035 10.526934 38 H 10.057760 10.632977 12.018673 12.853067 12.391363 39 H 8.148490 8.179859 9.462071 10.598622 10.582409 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056311 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324161 3.653790 4.733130 5.437917 5.221185 47 H 4.007771 4.726860 5.638077 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481669 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026376 4.977341 0.000000 35 H 2.834332 7.123832 4.781312 3.478078 0.000000 36 H 7.859565 8.747109 8.548885 5.221556 5.207273 37 H 9.149682 8.385533 9.278817 5.635475 6.817839 38 H 11.045410 9.135777 10.909128 7.025675 8.942900 39 H 9.444194 7.408324 9.508961 5.021411 8.084450 40 H 7.128742 6.481372 7.589259 2.755639 5.630263 41 H 3.369568 5.286265 4.249532 3.171777 4.523268 42 H 3.390737 7.995293 4.866317 6.933455 6.065733 43 H 2.136404 8.009670 4.124306 6.557336 4.578000 44 H 2.810307 5.155505 2.679651 3.643638 2.559926 45 H 4.108168 4.599313 3.788110 2.557236 3.021666 46 H 4.247581 7.421937 6.262542 2.649829 3.062936 47 H 4.427273 8.598615 6.839953 3.879415 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807151 10.090451 7.331088 5.431273 42 H 11.095784 12.250126 13.924528 11.573553 9.489868 43 H 9.732365 11.175785 13.144321 11.547093 9.237921 44 H 6.033382 7.108837 9.063450 8.307970 6.114516 45 H 4.831146 5.527656 7.345663 6.680140 4.606813 46 H 5.808377 6.877564 8.454208 6.377363 4.041432 47 H 5.372532 6.965268 8.864647 7.544066 5.156773 48 H 6.703190 8.112404 9.924595 8.087631 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991543 4.535134 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823643 48 H 3.556899 5.129987 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191675958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3149 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000110 0.000000412 0.000000046 2 9 0.000000215 0.000000932 0.000000515 3 9 -0.000000172 0.000000618 0.000000035 4 8 -0.000000088 0.000000102 -0.000000263 5 7 0.000000559 0.000000061 0.000000268 6 7 0.000000577 -0.000000451 0.000000481 7 7 0.000000479 -0.000000244 0.000000432 8 7 -0.000000304 0.000000087 -0.000000142 9 7 -0.000000479 -0.000001767 -0.000000992 10 6 0.000000585 -0.000000699 0.000000505 11 6 0.000000668 0.000000092 0.000000687 12 6 0.000000341 -0.000000006 0.000000366 13 6 0.000000106 0.000000419 0.000000135 14 6 -0.000000089 0.000000473 0.000000083 15 6 -0.000000348 0.000000618 -0.000000139 16 6 0.000000032 0.000000176 -0.000000071 17 6 -0.000000035 0.000000062 -0.000000102 18 6 -0.000000129 -0.000000318 -0.000000163 19 6 -0.000000358 -0.000001573 -0.000000786 20 6 -0.000000206 -0.000000513 -0.000000318 21 6 -0.000000120 -0.000000748 -0.000000428 22 6 -0.000000096 -0.000001071 -0.000000576 23 6 -0.000000429 -0.000001127 -0.000000681 24 6 -0.000000475 -0.000000979 -0.000000672 25 6 -0.000000285 -0.000000704 -0.000000448 26 6 0.000000137 0.000000489 0.000000271 27 6 -0.000000055 0.000000470 0.000000082 28 6 -0.000000051 0.000000642 0.000000208 29 6 0.000000081 0.000000984 0.000000341 30 6 0.000000187 0.000001042 0.000000430 31 6 0.000000184 0.000000835 0.000000398 32 1 0.000000683 -0.000000773 0.000000395 33 1 0.000000695 0.000000225 0.000000755 34 1 -0.000000161 -0.000000111 0.000000004 35 1 0.000000006 0.000000718 0.000000232 36 1 -0.000000050 -0.000000061 -0.000000050 37 1 -0.000000063 -0.000000610 -0.000000230 38 1 -0.000000145 -0.000001210 -0.000000511 39 1 -0.000000500 -0.000001103 -0.000000775 40 1 -0.000000403 -0.000000527 -0.000000529 41 1 -0.000000129 0.000000243 -0.000000061 42 1 0.000000070 0.000001115 0.000000414 43 1 0.000000259 0.000001260 0.000000632 44 1 0.000000451 0.000000345 0.000000489 45 1 0.000000330 0.000000021 0.000000360 46 1 -0.000000499 0.000000492 -0.000000327 47 1 -0.000000492 0.000000790 -0.000000217 48 1 -0.000000375 0.000000871 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000045 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -6.82D-11 DEPred=-2.26D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00209 0.00264 0.00299 0.00398 0.00455 Eigenvalues --- 0.00806 0.00944 0.01267 0.01387 0.01627 Eigenvalues --- 0.01795 0.01906 0.02042 0.02067 0.02070 Eigenvalues --- 0.02128 0.02139 0.02165 0.02176 0.02185 Eigenvalues --- 0.02187 0.02202 0.02211 0.02220 0.02230 Eigenvalues --- 0.02236 0.02255 0.02266 0.02299 0.02411 Eigenvalues --- 0.02461 0.02489 0.03102 0.04559 0.04653 Eigenvalues --- 0.04866 0.05075 0.05461 0.05551 0.05581 Eigenvalues --- 0.05746 0.05990 0.06072 0.06683 0.07128 Eigenvalues --- 0.07384 0.08499 0.08586 0.09814 0.12580 Eigenvalues --- 0.15015 0.15453 0.15824 0.15885 0.15948 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16021 Eigenvalues --- 0.16022 0.16090 0.16152 0.16875 0.18480 Eigenvalues --- 0.19001 0.19250 0.20637 0.22022 0.22058 Eigenvalues --- 0.22451 0.22892 0.22954 0.23337 0.23785 Eigenvalues --- 0.24046 0.24611 0.24678 0.24815 0.24959 Eigenvalues --- 0.25079 0.25107 0.25801 0.26032 0.26648 Eigenvalues --- 0.27298 0.28127 0.29323 0.29461 0.30911 Eigenvalues --- 0.32118 0.33639 0.34439 0.34483 0.34536 Eigenvalues --- 0.34613 0.34693 0.34809 0.34967 0.35343 Eigenvalues --- 0.35415 0.35451 0.35466 0.35492 0.35518 Eigenvalues --- 0.35686 0.35879 0.35974 0.36409 0.36945 Eigenvalues --- 0.39495 0.40400 0.41139 0.41814 0.42323 Eigenvalues --- 0.42877 0.43894 0.45367 0.45694 0.46615 Eigenvalues --- 0.46786 0.46825 0.47078 0.47536 0.47585 Eigenvalues --- 0.47985 0.48628 0.49474 0.51088 0.51627 Eigenvalues --- 0.52254 0.53616 0.54249 0.56056 0.59222 Eigenvalues --- 0.63221 0.67580 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.05882869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08569267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 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-0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00001 0.00001 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53706 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54683 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59949 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D30 0.92354 0.00000 0.00000 0.00001 0.00001 0.92355 D31 3.03864 0.00000 0.00000 0.00001 0.00001 3.03865 D32 -1.13049 0.00000 0.00000 0.00001 0.00001 -1.13048 D33 3.05285 0.00000 0.00000 0.00001 0.00001 3.05286 D34 -1.11523 -0.00000 0.00000 0.00001 0.00001 -1.11522 D35 0.99882 0.00000 0.00000 0.00001 0.00001 0.99883 D36 -1.14330 -0.00000 0.00000 0.00001 0.00001 -1.14329 D37 0.97181 -0.00000 0.00000 0.00001 0.00001 0.97181 D38 3.08586 0.00000 0.00000 0.00001 0.00001 3.08586 D39 -1.05583 0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 -0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 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0.00000 3.14031 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.117703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978185 6.697039 2 9 0 -1.998398 10.815031 2.790369 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111874 11.211067 5.092799 6 7 0 2.119617 10.938337 5.949374 7 7 0 2.690749 12.639415 4.570852 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765255 4.201909 11.975030 10 6 0 3.039172 11.819620 5.596134 11 6 0 1.470158 12.222812 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117274 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183377 7.277746 8.053092 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684183 11.264259 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110072 6.365495 10.063859 22 6 0 0.820342 5.789974 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266327 5.347851 9.013787 25 6 0 1.326191 5.922763 8.172834 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288439 1.971347 28 6 0 1.298763 9.714401 0.656573 29 6 0 0.333109 10.497242 0.042743 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875812 6.102687 33 1 0 0.819202 12.621162 3.514930 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733573 7.069897 8.959582 37 1 0 -1.020118 6.779548 10.485429 38 1 0 0.631356 5.743188 11.980537 39 1 0 3.191575 4.950843 8.610001 40 1 0 1.514928 5.971663 7.106318 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455434 10.811359 -0.987683 43 1 0 -1.573379 11.472709 0.357952 44 1 0 -0.940703 11.088941 4.832317 45 1 0 -0.255087 10.114672 6.144217 46 1 0 -0.485808 6.497247 3.634458 47 1 0 -2.261062 6.515247 3.636676 48 1 0 -1.369380 7.424933 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610905 2.849374 0.000000 6 N 5.931007 5.191586 6.206946 3.088516 1.350426 7 N 7.631348 5.337284 5.675146 4.507069 2.192134 8 N 2.556133 5.270496 7.409145 2.763987 4.380983 9 N 9.349677 12.700829 13.150266 9.016923 10.175157 10 C 7.212564 5.853087 6.192063 4.070754 2.082825 11 C 6.597602 4.029089 5.272005 3.817868 1.345972 12 C 4.088566 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715825 3.809644 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527854 4.980217 5.923937 18 C 2.543405 6.357608 8.778619 4.076002 5.343196 19 C 8.189468 11.583982 12.250047 7.982085 9.175010 20 C 3.983144 7.641963 9.476519 4.753337 6.055175 21 C 4.699787 8.733143 10.833265 6.075900 7.048699 22 C 6.074299 9.959001 11.629703 6.963132 7.959508 23 C 6.765144 10.226128 11.210976 6.768347 8.007233 24 C 6.297209 9.317127 9.905938 5.611666 7.147322 25 C 4.981842 7.997381 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354766 4.068523 3.687353 3.687192 32 H 7.998002 6.928158 6.837451 4.794722 3.124972 33 H 6.782679 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977566 3.239592 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044063 6.847537 37 H 4.424022 8.743918 11.363586 6.577995 7.298233 38 H 6.770951 10.821200 12.678312 7.984214 8.807357 39 H 7.122506 9.756671 9.744006 5.799748 7.475712 40 H 4.925970 7.377607 7.958803 3.626031 5.627439 41 H 6.561606 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504995 2.596948 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768627 5.449570 44 H 4.153621 2.315879 6.154669 3.361514 2.072641 45 H 3.494980 3.844207 6.773014 2.723599 2.043562 46 H 4.209508 4.652276 5.472448 2.627842 5.186467 47 H 3.464364 4.390145 6.573536 3.944378 5.962191 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186735 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742883 6.943038 3.172541 10.365090 6.790632 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028376 8.039316 2.306679 7.760709 7.344405 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252542 10.400561 6.487083 1.163107 9.112929 20 C 5.632518 7.872643 2.462875 5.393381 6.856324 21 C 6.543041 8.796578 3.732598 4.832374 7.721773 22 C 7.268857 9.520631 4.877819 3.510173 8.339915 23 C 7.197327 9.410074 5.090055 2.592275 8.176552 24 C 6.376964 8.549076 4.252047 3.511258 7.359445 25 C 5.543399 7.742719 2.871082 4.833950 6.659325 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494139 5.080838 6.533952 12.828820 5.644487 29 C 6.186637 5.536348 7.209795 13.920859 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220027 31 C 4.916578 4.881692 5.366662 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665675 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251705 5.040940 1.913832 8.166092 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897799 8.927696 3.350617 7.717063 8.197392 37 H 6.908636 9.115415 4.073361 5.635861 8.110818 38 H 8.098112 10.329689 5.836083 3.492405 9.136805 39 H 6.639135 8.699407 4.891986 3.494772 7.502448 40 H 5.135369 7.229803 2.524960 5.648040 6.229172 41 H 4.196339 4.568182 4.926723 10.706386 4.597904 42 H 7.135012 6.263844 8.282896 14.922187 7.144155 43 H 6.722185 6.106760 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645384 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930861 3.470232 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481298 17 C 7.213431 4.789383 4.818321 3.915602 4.672961 18 C 6.677297 4.387638 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394477 5.368947 5.284208 4.933881 5.478596 21 C 8.381599 6.411705 6.529580 6.146626 6.769434 22 C 9.262765 7.492119 7.596448 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384622 6.840155 6.599874 6.599409 6.872788 25 C 7.406802 5.641357 5.344398 5.237348 5.562438 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664789 28 C 4.410802 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424465 4.635648 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923720 2.474487 3.070478 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621504 6.564199 6.821420 6.313049 7.047306 38 H 10.098412 8.352958 8.558061 8.275874 8.864001 39 H 8.636458 7.297526 6.941231 7.075229 7.214655 40 H 6.860282 5.154862 4.628414 4.613570 4.790850 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137419 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099616 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552719 10.525255 7.368943 28 C 6.127442 8.530597 7.905708 11.859851 8.748798 29 C 6.579268 8.992416 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533758 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943547 7.060156 8.909907 7.156934 33 H 5.732497 7.626434 7.224896 11.301379 8.089867 34 H 2.428736 4.179004 3.163876 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607546 2.940497 37 H 4.829153 2.741832 2.729838 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521051 8.785499 8.671497 13.629898 9.876668 44 H 3.382591 5.142261 5.011103 9.887906 6.132713 45 H 2.554875 3.925590 3.539288 8.134948 4.485697 46 H 2.767096 4.797420 4.188656 8.574375 5.084863 47 H 2.690678 4.482429 4.395246 9.434626 5.581536 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034268 7.925752 6.715112 27 C 8.701211 9.609096 9.364008 8.142003 7.057336 28 C 10.084494 10.992475 10.722789 9.478711 8.418518 29 C 10.848526 11.856183 11.712667 10.522984 9.381389 30 C 10.332887 11.440586 11.459998 10.364856 9.134190 31 C 8.979196 10.110785 10.191785 9.149177 7.886796 32 H 7.930552 8.381537 8.115139 7.353356 6.843885 33 H 9.104141 10.069952 10.132488 9.232153 8.174451 34 H 5.107206 6.002230 5.849501 4.732827 3.539563 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044852 8.668639 7.394878 6.411516 42 H 11.925690 12.922289 12.749785 11.539439 10.419772 43 H 11.064788 12.224685 12.326941 11.277442 10.014079 44 H 7.097178 8.255973 8.569512 7.792936 6.556467 45 H 5.425951 6.527296 6.827122 6.108563 4.918112 46 H 6.441718 7.429043 7.308091 6.150815 4.920389 47 H 6.779223 7.935566 8.090673 7.125544 5.813445 48 H 7.832419 8.935364 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449293 7.212610 7.220843 33 H 3.166490 3.691059 4.104807 4.099195 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341458 9.145995 10.516510 11.167013 10.526911 38 H 10.057744 10.632961 12.018657 12.853051 12.391347 39 H 8.148514 8.179884 9.462095 10.598645 10.582432 40 H 5.896222 6.121879 7.460162 8.471815 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991265 4.056317 45 H 3.462846 4.491217 5.717421 6.141688 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007774 4.726864 5.638081 5.958386 5.404079 48 H 2.666552 3.192120 3.927102 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859561 8.747114 8.548859 5.221554 5.207273 37 H 9.149658 8.385497 9.278761 5.635455 6.817830 38 H 11.045394 9.135760 10.909093 7.025662 8.942894 39 H 9.444216 7.408433 9.509032 5.021435 8.084457 40 H 7.128767 6.481474 7.589331 2.755676 5.630271 41 H 3.369568 5.286247 4.249566 3.171776 4.523269 42 H 3.390737 7.995263 4.866337 6.933454 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.578000 44 H 2.810312 5.155505 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649825 3.062937 47 H 4.427274 8.598619 6.839959 3.879413 2.513093 48 H 3.063720 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807130 10.090435 7.331114 5.431304 42 H 11.095783 12.250105 13.924512 11.573576 9.489891 43 H 9.732361 11.175762 13.144305 11.547114 9.237943 44 H 6.033359 7.108787 9.063416 8.308001 6.114552 45 H 4.831131 5.527607 7.345630 6.680172 4.606855 46 H 5.808384 6.877571 8.454211 6.377345 4.041410 47 H 5.372545 6.965287 8.864659 7.544042 5.156743 48 H 6.703197 8.112408 9.924596 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871726 5.983258 4.908318 4.823646 48 H 3.556902 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189078435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2930 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000041 0.000000335 0.000000186 2 9 0.000000349 0.000000878 0.000000540 3 9 -0.000000112 0.000000582 0.000000012 4 8 -0.000000008 -0.000000049 -0.000000025 5 7 0.000000274 -0.000000211 0.000000591 6 7 0.000000488 -0.000000359 0.000000279 7 7 0.000000937 -0.000000328 0.000000749 8 7 -0.000000089 -0.000000079 -0.000000282 9 7 -0.000000464 -0.000001791 -0.000000976 10 6 0.000000607 -0.000000399 0.000000327 11 6 0.000000640 -0.000000082 0.000000569 12 6 0.000000399 0.000000184 0.000000309 13 6 0.000000033 0.000000327 0.000000151 14 6 -0.000000095 0.000000426 0.000000055 15 6 -0.000000403 0.000000748 -0.000000141 16 6 -0.000000150 0.000000344 0.000000029 17 6 -0.000000180 0.000000025 -0.000000132 18 6 -0.000000174 -0.000000137 -0.000000089 19 6 -0.000000353 -0.000001519 -0.000000796 20 6 -0.000000204 -0.000000539 -0.000000411 21 6 -0.000000185 -0.000000726 -0.000000352 22 6 -0.000000258 -0.000001066 -0.000000493 23 6 -0.000000288 -0.000001229 -0.000000634 24 6 -0.000000367 -0.000000977 -0.000000686 25 6 -0.000000368 -0.000000626 -0.000000561 26 6 0.000000016 0.000000561 0.000000153 27 6 -0.000000010 0.000000433 0.000000078 28 6 -0.000000108 0.000000716 0.000000144 29 6 0.000000106 0.000000947 0.000000340 30 6 0.000000174 0.000001023 0.000000543 31 6 0.000000079 0.000000856 0.000000382 32 1 0.000000609 -0.000000804 0.000000377 33 1 0.000000605 0.000000307 0.000000640 34 1 -0.000000092 -0.000000102 -0.000000082 35 1 0.000000030 0.000000738 0.000000205 36 1 -0.000000091 -0.000000060 -0.000000113 37 1 -0.000000037 -0.000000671 -0.000000231 38 1 -0.000000169 -0.000001223 -0.000000504 39 1 -0.000000474 -0.000001079 -0.000000798 40 1 -0.000000362 -0.000000503 -0.000000516 41 1 -0.000000159 0.000000246 -0.000000054 42 1 0.000000072 0.000001126 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000427 0.000000366 0.000000541 45 1 0.000000324 -0.000000012 0.000000306 46 1 -0.000000451 0.000000477 -0.000000305 47 1 -0.000000457 0.000000809 -0.000000221 48 1 -0.000000369 0.000000851 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -1.46D-11 DEPred=-1.12D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00209 0.00254 0.00306 0.00398 0.00494 Eigenvalues --- 0.00799 0.00936 0.01248 0.01399 0.01626 Eigenvalues --- 0.01795 0.01905 0.02040 0.02067 0.02070 Eigenvalues --- 0.02128 0.02138 0.02164 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02211 0.02220 0.02230 Eigenvalues --- 0.02236 0.02254 0.02266 0.02298 0.02409 Eigenvalues --- 0.02462 0.02489 0.03091 0.04553 0.04654 Eigenvalues --- 0.04833 0.05073 0.05467 0.05550 0.05578 Eigenvalues --- 0.05783 0.05962 0.06078 0.06684 0.07136 Eigenvalues --- 0.07385 0.08495 0.08585 0.09800 0.12582 Eigenvalues --- 0.15036 0.15472 0.15807 0.15855 0.15947 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16021 Eigenvalues --- 0.16022 0.16090 0.16157 0.16891 0.18400 Eigenvalues --- 0.18961 0.19249 0.20606 0.22002 0.22057 Eigenvalues --- 0.22307 0.22881 0.22962 0.23351 0.23797 Eigenvalues --- 0.24051 0.24560 0.24683 0.24816 0.24961 Eigenvalues --- 0.25084 0.25106 0.25804 0.26039 0.26577 Eigenvalues --- 0.27297 0.28166 0.29339 0.29471 0.30932 Eigenvalues --- 0.32106 0.33642 0.34427 0.34483 0.34534 Eigenvalues --- 0.34581 0.34693 0.34808 0.34985 0.35343 Eigenvalues --- 0.35415 0.35450 0.35465 0.35491 0.35522 Eigenvalues --- 0.35685 0.35893 0.35975 0.36401 0.36914 Eigenvalues --- 0.39487 0.40376 0.41154 0.41833 0.42318 Eigenvalues --- 0.42854 0.43821 0.45367 0.45626 0.46614 Eigenvalues --- 0.46775 0.46811 0.46967 0.47537 0.47592 Eigenvalues --- 0.47984 0.48719 0.49454 0.50940 0.51613 Eigenvalues --- 0.52192 0.53607 0.54215 0.56075 0.59207 Eigenvalues --- 0.63292 0.67543 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.91881817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08734643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 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0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.125968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697037 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949390 7 7 0 2.690780 12.639384 4.570851 8 7 0 -0.488455 7.380328 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039183 11.819600 5.596148 11 6 0 1.470188 12.222790 4.280605 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365460 10.063854 22 6 0 0.820327 5.789943 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266349 5.347900 9.013792 25 6 0 1.326209 5.922807 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102710 33 1 0 0.819244 12.621137 3.514908 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733581 7.069881 8.959577 37 1 0 -1.020153 6.779479 10.485422 38 1 0 0.631326 5.743128 11.980529 39 1 0 3.191613 4.950925 8.610010 40 1 0 1.514961 5.971735 7.106327 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573383 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832311 45 1 0 -0.255091 10.114679 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636680 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444975 3.889968 5.610911 2.849369 0.000000 6 N 5.931009 5.191591 6.206970 3.088519 1.350426 7 N 7.631361 5.337296 5.675144 4.507052 2.192135 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700825 13.150263 9.016919 10.175139 10 C 7.212569 5.853096 6.192082 4.070748 2.082826 11 C 6.597620 4.029099 5.271992 3.817850 1.345972 12 C 4.088580 3.016209 5.832487 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715817 3.809641 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250045 7.982082 9.174993 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733155 10.833276 6.075912 7.048720 22 C 6.074299 9.959010 11.629713 6.963141 7.959522 23 C 6.765145 10.226126 11.210975 6.768344 8.007219 24 C 6.297210 9.317114 9.905926 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473578 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609126 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837479 4.794719 3.124972 33 H 6.782704 3.424331 5.081030 4.308422 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357058 4.115882 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743941 11.363606 6.578017 7.298279 38 H 6.770949 10.821215 12.678328 7.984229 8.807385 39 H 7.122508 9.756650 9.743983 5.799722 7.475650 40 H 4.925973 7.377584 7.958777 3.625995 5.627371 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992850 6.128869 43 H 7.371088 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315874 6.154665 3.361514 2.072642 45 H 3.494992 3.844201 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472441 2.627843 5.186464 47 H 3.464351 4.390144 6.573532 3.944379 5.962189 48 H 4.611211 3.469284 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276836 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943031 3.172545 10.365097 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028374 8.039323 2.306679 7.760711 7.344405 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543054 8.796595 3.732602 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339918 23 C 7.197304 9.410044 5.090056 2.592275 8.176520 24 C 6.376912 8.549012 4.252045 3.511258 7.359379 25 C 5.543348 7.742660 2.871078 4.833950 6.659263 26 C 4.030781 4.384341 4.428572 11.349542 4.665404 27 C 4.406752 4.500219 5.184423 11.515257 4.793944 28 C 5.494160 5.080838 6.533951 12.828817 5.644505 29 C 6.186656 5.536356 7.209795 13.920856 6.317584 30 C 5.925645 5.438115 6.691542 13.794183 6.220045 31 C 4.916589 4.881701 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359908 9.665626 1.081882 33 H 3.232569 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040921 1.913831 8.166088 4.395259 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927708 3.350617 7.717066 8.197395 37 H 6.908675 9.115463 4.073368 5.635860 8.110859 38 H 8.098134 10.329715 5.836086 3.492406 9.136827 39 H 6.639060 8.699313 4.891982 3.494773 7.502353 40 H 5.135289 7.229712 2.524953 5.648040 6.229078 41 H 4.196359 4.568171 4.926722 10.706383 4.597914 42 H 7.135032 6.263854 8.282895 14.922184 7.144176 43 H 6.722199 6.106776 7.453148 14.707888 6.988188 44 H 3.261295 3.957248 4.088092 10.981602 4.117854 45 H 2.521029 4.186618 2.766222 9.226174 3.749583 46 H 5.645386 6.978065 2.990742 9.638745 6.678417 47 H 6.640982 7.930855 3.470236 10.544967 7.750373 48 H 6.088571 6.954192 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386741 8.973216 8.930555 8.920799 9.263591 20 C 7.394469 5.368951 5.284208 4.933881 5.478598 21 C 8.381621 6.411729 6.529593 6.146630 6.769432 22 C 9.262777 7.492137 7.596458 7.344970 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934405 24 C 8.384572 6.840133 6.599860 6.599407 6.872798 25 C 7.406754 5.641334 5.344383 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537944 2.998284 27 C 3.744883 3.587160 2.534396 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656371 29 C 4.714871 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635527 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400214 2.662676 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951777 5.672063 37 H 8.621554 6.564242 6.821445 6.313057 7.047300 38 H 10.098442 8.352987 8.558077 8.275879 8.863997 39 H 8.636381 7.297490 6.941208 7.075224 7.214669 40 H 6.860205 5.154818 4.628384 4.613564 4.790867 41 H 4.034881 3.827193 2.725649 3.862784 3.817916 42 H 5.547685 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080634 4.701048 5.099615 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875055 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769871 7.943541 7.060140 8.909861 7.156909 33 H 5.732500 7.626453 7.224901 11.301358 8.089863 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132971 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671498 13.629895 9.876669 44 H 3.382600 5.142281 5.011115 9.887906 6.132721 45 H 2.554876 3.925603 3.539295 8.134948 4.485703 46 H 2.767096 4.797415 4.188656 8.574383 5.084867 47 H 2.690677 4.482419 4.395244 9.434633 5.581537 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925738 6.715098 27 C 8.701222 9.609105 9.364006 8.141990 7.057322 28 C 10.084505 10.992485 10.722788 9.478698 8.418505 29 C 10.848537 11.856192 11.712666 10.522971 9.381376 30 C 10.332899 11.440595 11.459996 10.364844 9.134177 31 C 8.979208 10.110794 10.191783 9.149164 7.886783 32 H 7.930559 8.381534 8.115098 7.353280 6.843815 33 H 9.104167 10.069968 10.132472 9.232108 8.174409 34 H 5.107216 6.002238 5.849498 4.732813 3.539546 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922299 12.749783 11.539426 10.419760 43 H 11.064799 12.224694 12.326939 11.277430 10.014068 44 H 7.097206 8.255996 8.569515 7.792920 6.556451 45 H 5.425979 6.527318 6.827124 6.108544 4.918091 46 H 6.441715 7.429043 7.308098 6.150829 4.920402 47 H 6.779214 7.935560 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625569 6.449318 7.212636 7.220864 33 H 3.166473 3.691030 4.104777 4.099175 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341481 9.146017 10.516531 11.167034 10.526933 38 H 10.057760 10.632977 12.018673 12.853066 12.391363 39 H 8.148491 8.179860 9.462071 10.598623 10.582410 40 H 5.896195 6.121851 7.460137 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056311 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324161 3.653790 4.733130 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958382 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977341 0.000000 35 H 2.834332 7.123831 4.781311 3.478078 0.000000 36 H 7.859565 8.747110 8.548884 5.221556 5.207273 37 H 9.149681 8.385533 9.278815 5.635474 6.817839 38 H 11.045410 9.135777 10.909127 7.025675 8.942899 39 H 9.444194 7.408325 9.508962 5.021412 8.084450 40 H 7.128743 6.481373 7.589260 2.755640 5.630263 41 H 3.369568 5.286264 4.249533 3.171777 4.523268 42 H 3.390737 7.995291 4.866318 6.933455 6.065733 43 H 2.136404 8.009669 4.124306 6.557336 4.578000 44 H 2.810307 5.155505 2.679650 3.643638 2.559926 45 H 4.108168 4.599313 3.788110 2.557236 3.021666 46 H 4.247580 7.421937 6.262543 2.649830 3.062936 47 H 4.427273 8.598615 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807150 10.090451 7.331089 5.431273 42 H 11.095784 12.250126 13.924528 11.573554 9.489868 43 H 9.732365 11.175784 13.144320 11.547093 9.237921 44 H 6.033382 7.108836 9.063449 8.307970 6.114517 45 H 4.831146 5.527654 7.345662 6.680140 4.606813 46 H 5.808377 6.877565 8.454208 6.377364 4.041433 47 H 5.372533 6.965269 8.864647 7.544066 5.156773 48 H 6.703190 8.112405 9.924595 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535134 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556900 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191551373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000092 0.000000416 0.000000057 2 9 0.000000219 0.000000927 0.000000515 3 9 -0.000000171 0.000000616 0.000000039 4 8 -0.000000067 0.000000097 -0.000000238 5 7 0.000000514 0.000000035 0.000000263 6 7 0.000000588 -0.000000502 0.000000514 7 7 0.000000500 -0.000000323 0.000000534 8 7 -0.000000242 0.000000047 -0.000000125 9 7 -0.000000510 -0.000001746 -0.000001021 10 6 0.000000615 -0.000000572 0.000000406 11 6 0.000000685 0.000000143 0.000000638 12 6 0.000000314 0.000000035 0.000000361 13 6 0.000000078 0.000000373 0.000000133 14 6 -0.000000089 0.000000474 0.000000082 15 6 -0.000000363 0.000000633 -0.000000142 16 6 -0.000000030 0.000000200 -0.000000059 17 6 -0.000000033 0.000000053 -0.000000109 18 6 -0.000000119 -0.000000305 -0.000000144 19 6 -0.000000093 -0.000001732 -0.000000545 20 6 -0.000000205 -0.000000519 -0.000000327 21 6 -0.000000154 -0.000000715 -0.000000494 22 6 -0.000000312 -0.000000979 -0.000000491 23 6 -0.000000487 -0.000001095 -0.000000758 24 6 -0.000000432 -0.000000968 -0.000000889 25 6 -0.000000372 -0.000000659 -0.000000476 26 6 0.000000128 0.000000504 0.000000260 27 6 -0.000000050 0.000000468 0.000000082 28 6 -0.000000052 0.000000656 0.000000193 29 6 0.000000078 0.000000976 0.000000355 30 6 0.000000194 0.000001038 0.000000434 31 6 0.000000183 0.000000837 0.000000394 32 1 0.000000670 -0.000000794 0.000000403 33 1 0.000000679 0.000000224 0.000000755 34 1 -0.000000156 -0.000000114 -0.000000015 35 1 0.000000008 0.000000712 0.000000232 36 1 -0.000000052 -0.000000053 -0.000000066 37 1 -0.000000033 -0.000000615 -0.000000224 38 1 -0.000000124 -0.000001210 -0.000000468 39 1 -0.000000466 -0.000001138 -0.000000772 40 1 -0.000000396 -0.000000544 -0.000000510 41 1 -0.000000131 0.000000240 -0.000000057 42 1 0.000000070 0.000001117 0.000000412 43 1 0.000000259 0.000001259 0.000000632 44 1 0.000000458 0.000000340 0.000000502 45 1 0.000000336 0.000000011 0.000000364 46 1 -0.000000488 0.000000485 -0.000000323 47 1 -0.000000483 0.000000796 -0.000000218 48 1 -0.000000373 0.000000868 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000056 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= 2.59D-11 DEPred=-1.13D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00267 0.00296 0.00394 0.00440 Eigenvalues --- 0.00808 0.00949 0.01275 0.01394 0.01627 Eigenvalues --- 0.01795 0.01908 0.02043 0.02067 0.02071 Eigenvalues --- 0.02128 0.02140 0.02164 0.02176 0.02185 Eigenvalues --- 0.02188 0.02202 0.02211 0.02222 0.02230 Eigenvalues --- 0.02237 0.02255 0.02267 0.02301 0.02412 Eigenvalues --- 0.02462 0.02490 0.03107 0.04561 0.04651 Eigenvalues --- 0.04882 0.05077 0.05460 0.05552 0.05582 Eigenvalues --- 0.05724 0.06016 0.06088 0.06687 0.07125 Eigenvalues --- 0.07380 0.08501 0.08592 0.09830 0.12570 Eigenvalues --- 0.15008 0.15449 0.15834 0.15895 0.15948 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16019 Eigenvalues --- 0.16022 0.16099 0.16151 0.16873 0.18523 Eigenvalues --- 0.18999 0.19240 0.20605 0.22021 0.22055 Eigenvalues --- 0.22484 0.22880 0.22951 0.23335 0.23780 Eigenvalues --- 0.24036 0.24632 0.24679 0.24804 0.24961 Eigenvalues --- 0.25075 0.25106 0.25801 0.26066 0.26630 Eigenvalues --- 0.27282 0.28152 0.29334 0.29459 0.30923 Eigenvalues --- 0.32119 0.33635 0.34440 0.34484 0.34535 Eigenvalues --- 0.34621 0.34690 0.34807 0.34977 0.35344 Eigenvalues --- 0.35415 0.35451 0.35469 0.35491 0.35523 Eigenvalues --- 0.35687 0.35885 0.35974 0.36409 0.36971 Eigenvalues --- 0.39501 0.40472 0.41230 0.41868 0.42318 Eigenvalues --- 0.42886 0.43917 0.45373 0.45599 0.46605 Eigenvalues --- 0.46786 0.46830 0.47041 0.47536 0.47595 Eigenvalues --- 0.47987 0.48730 0.49447 0.50999 0.51592 Eigenvalues --- 0.52289 0.53639 0.54218 0.56056 0.59208 Eigenvalues --- 0.63306 0.67583 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.58668667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07975122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84269 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -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 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.371905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965194 7.978192 6.697040 2 9 0 -1.998398 10.815027 2.790368 3 9 0 2.386551 9.352738 -0.045686 4 8 0 1.084111 8.429515 4.475450 5 7 0 1.111869 11.211071 5.092798 6 7 0 2.119615 10.938342 5.949370 7 7 0 2.690735 12.639430 4.570854 8 7 0 -0.488451 7.380315 6.491848 9 7 0 3.765250 4.201896 11.975029 10 6 0 3.039164 11.819633 5.596132 11 6 0 1.470145 12.222822 4.280617 12 6 0 -0.110310 10.438746 5.112236 13 6 0 -0.053781 9.196366 4.180117 14 6 0 -1.351942 8.342809 4.377999 15 6 0 -1.367090 7.117269 3.454777 16 6 0 -1.474110 7.894573 5.808750 17 6 0 -2.183374 7.277752 8.053093 18 6 0 -0.863479 7.031233 7.771735 19 6 0 2.981010 4.684172 11.264258 20 6 0 0.124252 6.435520 8.682215 21 6 0 -0.110061 6.365515 10.063861 22 6 0 0.820352 5.789992 10.913500 23 6 0 2.016634 5.276157 10.391300 24 6 0 2.266315 5.347822 9.013783 25 6 0 1.326180 5.922738 8.172830 26 6 0 0.068959 9.647074 2.728424 27 6 0 1.185582 9.288443 1.971348 28 6 0 1.298768 9.714405 0.656575 29 6 0 0.333112 10.497244 0.042744 30 6 0 -0.785510 10.862263 0.785313 31 6 0 -0.896472 10.436316 2.099190 32 1 0 3.993479 11.875827 6.102683 33 1 0 0.819185 12.621171 3.514936 34 1 0 0.904854 7.986686 5.328331 35 1 0 -2.211276 8.976475 4.142128 36 1 0 -2.733569 7.069907 8.959585 37 1 0 -1.020097 6.779589 10.485434 38 1 0 0.631374 5.743223 11.980542 39 1 0 3.191553 4.950794 8.609994 40 1 0 1.514909 5.971621 7.106312 41 1 0 1.959761 8.677244 2.417925 42 1 0 0.455438 10.811361 -0.987682 43 1 0 -1.573378 11.472707 0.357951 44 1 0 -0.940709 11.088937 4.832318 45 1 0 -0.255087 10.114669 6.144218 46 1 0 -0.485800 6.497243 3.634461 47 1 0 -2.261054 6.515241 3.636674 48 1 0 -1.369371 7.424928 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923861 0.000000 3 F 8.717505 5.423031 0.000000 4 O 4.640692 4.246414 4.794722 0.000000 5 N 5.444955 3.889960 5.610903 2.849376 0.000000 6 N 5.931002 5.191583 6.206939 3.088515 1.350426 7 N 7.631339 5.337279 5.675149 4.507075 2.192134 8 N 2.556133 5.270497 7.409146 2.763988 4.380987 9 N 9.349677 12.700832 13.150269 9.016926 10.175169 10 C 7.212558 5.853083 6.192058 4.070757 2.082825 11 C 6.597592 4.029084 5.272009 3.817874 1.345972 12 C 4.088557 3.016212 5.832485 2.422632 1.445885 13 C 4.036728 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715830 3.809645 5.598248 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714859 6.343722 9.527854 4.980215 5.923932 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583984 12.250050 7.982088 9.175021 20 C 3.983144 7.641962 9.476520 4.753338 6.055179 21 C 4.699787 8.733137 10.833260 6.075893 7.048687 22 C 6.074300 9.958996 11.629699 6.963127 7.959501 23 C 6.765143 10.226130 11.210978 6.768349 8.007242 24 C 6.297208 9.317134 9.905947 5.611675 7.147346 25 C 4.981841 7.997388 8.968461 4.473606 6.123642 26 C 5.266988 2.375272 3.626783 2.359043 3.020598 27 C 6.424784 3.624773 2.348380 2.649260 3.666794 28 C 7.594934 4.078694 1.344339 4.034951 4.685617 29 C 7.842455 3.617508 2.352515 4.948574 5.159366 30 C 6.929459 2.343837 3.609875 4.799048 4.719760 31 C 5.609118 1.354766 4.068523 3.687352 3.687189 32 H 7.997997 6.928154 6.837444 4.794724 3.124972 33 H 6.782666 3.424314 5.081075 4.308451 2.136281 34 H 4.104961 4.782221 5.739476 0.977566 3.239596 35 H 2.844739 2.291908 6.230519 3.357059 4.115882 36 H 2.449029 7.254353 10.607632 6.044061 6.847530 37 H 4.424023 8.743904 11.363575 6.577982 7.298207 38 H 6.770952 10.821192 12.678304 7.984206 8.807341 39 H 7.122504 9.756683 9.744021 5.799764 7.475749 40 H 4.925967 7.377620 7.958818 3.626053 5.627478 41 H 6.561606 4.513962 2.589946 2.249787 3.780760 42 H 8.875951 4.504995 2.596948 5.992848 6.128858 43 H 7.371080 2.555354 4.509793 5.768627 5.449566 44 H 4.153609 2.315879 6.154671 3.361514 2.072641 45 H 3.494972 3.844209 6.773013 2.723597 2.043563 46 H 4.209512 4.652279 5.472452 2.627843 5.186469 47 H 3.464372 4.390145 6.573537 3.944378 5.962191 48 H 4.611223 3.469290 4.882164 3.363069 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444755 6.438612 0.000000 9 N 9.186751 11.276895 7.632928 0.000000 10 C 1.321749 1.358184 5.740550 9.962301 0.000000 11 C 2.203732 1.321983 5.672346 11.349305 2.086854 12 C 2.433712 3.603048 3.376436 10.050682 3.472779 13 C 3.299756 4.420377 2.971713 10.014508 4.295688 14 C 4.610608 5.902659 2.477976 10.052247 5.731838 15 C 5.742883 6.943041 3.172538 10.365086 6.790633 16 C 4.711599 6.433660 1.304840 8.894367 5.985060 17 C 6.028374 8.039310 2.306679 7.760708 7.344402 18 C 5.242649 7.370885 1.378628 6.862795 6.549248 19 C 8.252556 10.400579 6.487083 1.163107 9.112949 20 C 5.632524 7.872650 2.462875 5.393382 6.856333 21 C 6.543030 8.796567 3.732597 4.832375 7.721763 22 C 7.268851 9.520625 4.877817 3.510173 8.339910 23 C 7.197339 9.410089 5.090055 2.592275 8.176569 24 C 6.376995 8.549110 4.252049 3.511258 7.359481 25 C 5.543429 7.742751 2.871083 4.833950 6.659359 26 C 4.030764 4.384342 4.428573 11.349548 4.665392 27 C 4.406727 4.500226 5.184424 11.515263 4.793928 28 C 5.494132 5.080839 6.533953 12.828823 5.644483 29 C 6.186630 5.536346 7.209796 13.920862 6.317559 30 C 5.925624 5.438099 6.691543 13.794189 6.220022 31 C 4.916573 4.881689 5.366662 12.575048 5.443473 32 H 2.100893 2.150984 6.359935 9.665700 1.081882 33 H 3.232568 2.148952 6.167535 12.293765 3.146768 34 H 3.251708 5.040949 1.913833 8.166094 4.395279 35 H 5.086420 6.134391 3.322203 10.948507 6.145307 36 H 6.897795 8.927688 3.350617 7.717061 8.197387 37 H 6.908610 9.115386 4.073358 5.635862 8.110790 38 H 8.098097 10.329671 5.836081 3.492405 9.136788 39 H 6.639180 8.699459 4.891988 3.494772 7.502502 40 H 5.135417 7.229854 2.524963 5.648041 6.229224 41 H 4.196334 4.568189 4.926724 10.706389 4.597904 42 H 7.135005 6.263842 8.282896 14.922190 7.144149 43 H 6.722180 6.106755 7.453148 14.707894 6.988164 44 H 3.261298 3.957243 4.088086 10.981607 4.117854 45 H 2.521035 4.186616 2.766224 9.226178 3.749585 46 H 5.645384 6.978084 2.990733 9.638730 6.678425 47 H 6.640983 7.930863 3.470230 10.544955 7.750378 48 H 6.088563 6.954198 4.179699 11.327543 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389969 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899032 3.919040 2.563892 1.534443 0.000000 16 C 5.453215 2.969494 2.522784 1.504289 2.481299 17 C 7.213424 4.789376 4.818318 3.915602 4.672964 18 C 6.677297 4.387636 4.271197 3.671004 4.347085 19 C 10.386780 8.973225 8.930560 8.920799 9.263581 20 C 7.394481 5.368947 5.284208 4.933880 5.478594 21 C 8.381587 6.411693 6.529573 6.146624 6.769435 22 C 9.262757 7.492111 7.596443 7.344965 7.885374 23 C 9.267969 7.684057 7.631084 7.543968 7.934396 24 C 8.384650 6.840170 6.599883 6.599410 6.872781 25 C 7.406828 5.641372 5.344408 5.237349 5.562431 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744901 3.587159 2.534395 3.622875 3.664790 28 C 4.410806 4.728962 3.809607 4.770381 4.656377 29 C 4.714874 5.089184 4.354288 5.125957 5.094790 30 C 4.376786 4.399718 3.851667 4.424465 4.635650 31 C 3.681182 3.113920 2.564734 3.127810 3.615960 32 H 3.131700 4.459515 5.220737 6.635532 7.641399 33 H 1.081064 2.859773 3.596363 4.874736 5.922529 34 H 4.400239 2.662678 1.923721 2.474486 3.070475 35 H 4.910276 2.737409 2.169004 1.093445 2.154471 36 H 8.131204 5.747405 5.877619 4.951777 5.672074 37 H 8.621475 6.564176 6.821407 6.313045 7.047309 38 H 10.098395 8.352944 8.558052 8.275871 8.864002 39 H 8.636500 7.297550 6.941245 7.075231 7.214645 40 H 6.860325 5.154889 4.628432 4.613573 4.790839 41 H 4.034906 3.827191 2.725648 3.862786 3.817920 42 H 5.547687 6.137418 5.438167 6.176642 6.058330 43 H 5.021256 5.080636 4.701048 5.099616 5.348151 44 H 2.720714 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731686 4.177804 46 H 6.084857 4.226140 2.787408 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881818 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229694 1.371881 0.000000 19 C 7.740629 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028860 2.502931 3.717874 1.403121 22 C 5.979322 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545174 4.944419 3.764593 2.452725 2.425171 25 C 4.161566 3.763956 2.486814 3.718794 1.402515 26 C 3.865323 6.248103 5.757347 10.294217 6.764966 27 C 4.872626 7.237428 6.552719 10.525257 7.368943 28 C 6.127442 8.530596 7.905708 11.859853 8.748799 29 C 6.579268 8.992415 8.554669 12.912225 9.548911 30 C 5.875055 8.223343 7.968247 12.734354 9.098615 31 C 4.533757 6.861603 6.616150 11.494368 7.770744 32 H 6.769883 7.943545 7.060161 8.909930 7.156944 33 H 5.732495 7.626425 7.224894 11.301391 8.089869 34 H 2.428735 4.179003 3.163876 7.102975 3.776771 35 H 2.119329 4.264046 4.332963 9.803491 5.702941 36 H 3.492002 1.080575 2.215789 6.607545 2.940496 37 H 4.829150 2.741835 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187182 5.883427 4.634025 2.675917 3.408514 40 H 3.783602 4.034807 2.687432 4.592983 2.152348 41 H 4.888940 7.132970 6.272425 9.759364 6.901866 42 H 7.643447 10.059092 9.631007 13.929501 10.619067 43 H 6.521050 8.785496 8.671495 13.629900 9.876668 44 H 3.382587 5.142250 5.011098 9.887909 6.132711 45 H 2.554874 3.925582 3.539284 8.134952 4.485696 46 H 2.767096 4.797423 4.188654 8.574369 5.084860 47 H 2.690679 4.482434 4.395247 9.434622 5.581535 48 H 3.436327 5.707081 5.403613 10.242136 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037992 9.079490 9.034269 7.925760 6.715121 27 C 8.701205 9.609091 9.364009 8.142012 7.057345 28 C 10.084488 10.992471 10.722791 9.478719 8.418526 29 C 10.848520 11.856179 11.712669 10.522992 9.381396 30 C 10.332881 11.440581 11.459999 10.364864 9.134197 31 C 8.979189 10.110780 10.191786 9.149184 7.886804 32 H 7.930543 8.381533 8.115158 7.353397 6.843922 33 H 9.104128 10.069944 10.132497 9.232177 8.174474 34 H 5.107200 6.002226 5.849502 4.732835 3.539573 35 H 6.804348 8.074400 8.403555 7.546453 6.171342 36 H 2.932301 4.252801 5.275583 5.288416 4.291449 37 H 1.085056 2.133025 3.389824 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251581 9.044848 8.668641 7.394887 6.411526 42 H 11.925684 12.922285 12.749786 11.539446 10.419780 43 H 11.064782 12.224680 12.326942 11.277449 10.014086 44 H 7.097164 8.255963 8.569514 7.792948 6.556479 45 H 5.425937 6.527286 6.827124 6.108576 4.918126 46 H 6.441717 7.429041 7.308085 6.150805 4.920379 47 H 6.779228 7.935569 8.090669 7.125534 5.813435 48 H 7.832419 8.935363 8.935480 7.822511 6.540312 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635142 5.625547 6.449287 7.212603 7.220836 33 H 3.166495 3.691068 4.104816 4.099201 3.622105 34 H 3.196111 3.611469 4.996547 5.879389 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302282 8.313669 9.601723 10.033007 9.219307 37 H 8.341445 9.145984 10.516498 11.167001 10.526899 38 H 10.057736 10.632953 12.018649 12.853042 12.391339 39 H 8.148528 8.179898 9.462109 10.598659 10.582445 40 H 5.896238 6.121896 7.460178 8.471830 8.316570 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743132 3.993500 4.933703 4.991267 4.056318 45 H 3.462846 4.491216 5.717421 6.141687 5.436737 46 H 3.324168 3.653800 4.733140 5.437927 5.221194 47 H 4.007774 4.726865 5.638082 5.958387 5.404080 48 H 2.666552 3.192120 3.927102 4.233659 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481649 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026395 4.977367 0.000000 35 H 2.834332 7.123834 4.781304 3.478078 0.000000 36 H 7.859558 8.747110 8.548847 5.221552 5.207273 37 H 9.149645 8.385469 9.278732 5.635444 6.817826 38 H 11.045386 9.135744 10.909075 7.025655 8.942892 39 H 9.444229 7.408494 9.509071 5.021449 8.084460 40 H 7.128781 6.481530 7.589369 2.755698 5.630274 41 H 3.369568 5.286245 4.249577 3.171776 4.523269 42 H 3.390737 7.995255 4.866342 6.933454 6.065733 43 H 2.136404 8.009641 4.124303 6.557335 4.577999 44 H 2.810313 5.155505 2.679638 3.643637 2.559922 45 H 4.108172 4.599317 3.788104 2.557234 3.021676 46 H 4.247587 7.421943 6.262568 2.649822 3.062937 47 H 4.427275 8.598620 6.839961 3.879411 2.513092 48 H 3.063722 7.888857 5.746289 3.745138 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312679 0.000000 38 H 4.712654 2.456982 0.000000 39 H 6.302374 4.959814 4.306164 0.000000 40 H 4.763446 4.300876 4.958923 2.472708 0.000000 41 H 8.210005 8.807119 10.090428 7.331130 5.431322 42 H 11.095781 12.250093 13.924504 11.573589 9.489905 43 H 9.732358 11.175749 13.144296 11.547126 9.237956 44 H 6.033347 7.108762 9.063399 8.308022 6.114575 45 H 4.831122 5.527581 7.345614 6.680194 4.606882 46 H 5.808387 6.877574 8.454212 6.377332 4.041394 47 H 5.372552 6.965297 8.864665 7.544027 5.156725 48 H 6.703201 8.112410 9.924597 8.087611 5.702760 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991550 4.535141 0.000000 45 H 4.566947 7.200987 6.087942 1.772105 0.000000 46 H 3.494729 6.392319 6.055871 4.767122 4.408841 47 H 4.896415 6.871727 5.983258 4.908316 4.823646 48 H 3.556901 5.129993 4.541121 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187441768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000026 0.000012 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3527 3449. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 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 0.000000047 0.000000289 0.000000284 2 9 0.000000381 0.000000860 0.000000517 3 9 -0.000000086 0.000000574 -0.000000011 4 8 0.000000003 -0.000000069 -0.000000110 5 7 0.000000346 -0.000000173 0.000000709 6 7 0.000000406 -0.000000317 0.000000239 7 7 0.000001004 -0.000000223 0.000000634 8 7 -0.000000056 -0.000000064 -0.000000286 9 7 -0.000000454 -0.000001806 -0.000000972 10 6 0.000000525 -0.000000541 0.000000386 11 6 0.000000479 -0.000000228 0.000000590 12 6 0.000000566 0.000000207 0.000000253 13 6 0.000000065 0.000000429 0.000000172 14 6 -0.000000069 0.000000295 0.000000013 15 6 -0.000000440 0.000000796 -0.000000123 16 6 -0.000000207 0.000000355 0.000000058 17 6 -0.000000161 0.000000092 -0.000000214 18 6 -0.000000201 -0.000000183 -0.000000022 19 6 -0.000000507 -0.000001404 -0.000000933 20 6 -0.000000205 -0.000000512 -0.000000494 21 6 -0.000000148 -0.000000749 -0.000000340 22 6 -0.000000122 -0.000001128 -0.000000548 23 6 -0.000000267 -0.000001249 -0.000000595 24 6 -0.000000412 -0.000000965 -0.000000549 25 6 -0.000000344 -0.000000631 -0.000000525 26 6 0.000000060 0.000000538 0.000000127 27 6 0.000000006 0.000000403 0.000000097 28 6 -0.000000178 0.000000745 0.000000134 29 6 0.000000162 0.000000934 0.000000316 30 6 0.000000153 0.000001016 0.000000611 31 6 -0.000000005 0.000000895 0.000000334 32 1 0.000000652 -0.000000786 0.000000394 33 1 0.000000632 0.000000347 0.000000643 34 1 -0.000000109 -0.000000129 0.000000017 35 1 0.000000040 0.000000781 0.000000206 36 1 -0.000000113 -0.000000072 -0.000000112 37 1 -0.000000058 -0.000000687 -0.000000219 38 1 -0.000000183 -0.000001230 -0.000000535 39 1 -0.000000491 -0.000001057 -0.000000794 40 1 -0.000000343 -0.000000505 -0.000000518 41 1 -0.000000186 0.000000256 -0.000000041 42 1 0.000000072 0.000001127 0.000000395 43 1 0.000000263 0.000001268 0.000000618 44 1 0.000000428 0.000000359 0.000000562 45 1 0.000000304 0.000000012 0.000000293 46 1 -0.000000431 0.000000488 -0.000000298 47 1 -0.000000453 0.000000794 -0.000000231 48 1 -0.000000367 0.000000845 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000063 Search for a local minimum. Step number 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= 1.18D-11 DEPred=-2.37D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00207 0.00253 0.00307 0.00397 0.00497 Eigenvalues --- 0.00798 0.00936 0.01244 0.01410 0.01625 Eigenvalues --- 0.01795 0.01907 0.02040 0.02067 0.02070 Eigenvalues --- 0.02128 0.02138 0.02163 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02211 0.02223 0.02230 Eigenvalues --- 0.02236 0.02254 0.02267 0.02299 0.02409 Eigenvalues --- 0.02462 0.02489 0.03091 0.04550 0.04653 Eigenvalues --- 0.04833 0.05074 0.05469 0.05552 0.05576 Eigenvalues --- 0.05793 0.05974 0.06085 0.06687 0.07133 Eigenvalues --- 0.07383 0.08494 0.08585 0.09799 0.12575 Eigenvalues --- 0.15039 0.15479 0.15810 0.15860 0.15946 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16019 Eigenvalues --- 0.16022 0.16096 0.16159 0.16893 0.18415 Eigenvalues --- 0.18944 0.19241 0.20588 0.21985 0.22053 Eigenvalues --- 0.22266 0.22861 0.22964 0.23350 0.23791 Eigenvalues --- 0.24039 0.24565 0.24679 0.24805 0.24962 Eigenvalues --- 0.25082 0.25104 0.25806 0.26046 0.26552 Eigenvalues --- 0.27288 0.28208 0.29344 0.29475 0.30948 Eigenvalues --- 0.32090 0.33646 0.34425 0.34484 0.34530 Eigenvalues --- 0.34578 0.34692 0.34808 0.35004 0.35344 Eigenvalues --- 0.35415 0.35451 0.35470 0.35491 0.35530 Eigenvalues --- 0.35686 0.35899 0.35975 0.36390 0.36936 Eigenvalues --- 0.39487 0.40432 0.41126 0.41850 0.42317 Eigenvalues --- 0.42838 0.43812 0.45361 0.45613 0.46616 Eigenvalues --- 0.46781 0.46801 0.46953 0.47540 0.47603 Eigenvalues --- 0.47983 0.48718 0.49457 0.50750 0.51575 Eigenvalues --- 0.52187 0.53611 0.54187 0.56079 0.59215 Eigenvalues --- 0.63359 0.67532 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.54923998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07470961D-03 Quartic linear search produced a step of -0.63849. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 -0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 -0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 -0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 -0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 -0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 0.00000 2.19795 R16 2.04446 -0.00000 -0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 0.00000 2.93702 R19 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R21 2.95966 0.00000 -0.00000 0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 0.00000 2.88183 R23 2.89968 -0.00000 -0.00000 -0.00000 -0.00000 2.89968 R24 2.84269 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 0.00000 2.59248 R30 2.04199 0.00000 -0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 -0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 -0.00000 0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 -0.00000 0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 -0.00000 0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 0.00000 2.61956 R41 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 -0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 0.00000 1.56416 A2 1.85710 0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 -0.00000 0.00000 -0.00000 1.91337 A4 2.11108 0.00000 -0.00000 0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 -0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 -0.00000 0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 -0.00000 0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 0.00000 1.89815 A17 1.85821 -0.00000 -0.00000 0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 -0.00000 -0.00000 -0.00000 -0.00000 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2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 0.00000 2.09581 A59 2.09322 0.00000 -0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 -0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 -0.00000 -0.00000 0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 -0.00000 0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 -0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 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0.00000 -3.12400 D28 0.01381 0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 -0.00001 -0.00000 -0.00001 0.92354 D31 3.03865 -0.00000 -0.00001 -0.00000 -0.00001 3.03865 D32 -1.13048 -0.00000 -0.00001 -0.00000 -0.00001 -1.13049 D33 3.05286 0.00000 -0.00001 -0.00000 -0.00001 3.05285 D34 -1.11522 -0.00000 -0.00001 -0.00000 -0.00001 -1.11523 D35 0.99883 -0.00000 -0.00001 -0.00000 -0.00001 0.99882 D36 -1.14329 0.00000 -0.00001 -0.00000 -0.00001 -1.14329 D37 0.97182 -0.00000 -0.00001 -0.00000 -0.00001 0.97181 D38 3.08587 -0.00000 -0.00001 -0.00000 -0.00001 3.08586 D39 -1.05582 -0.00000 -0.00000 -0.00000 -0.00000 -1.05583 D40 1.07392 -0.00000 -0.00000 0.00000 -0.00000 1.07391 D41 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 -0.00000 -0.00000 -0.00000 3.11718 D43 -1.03627 -0.00000 -0.00000 0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 -0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 -0.00000 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D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 -0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D105 -0.01053 0.00000 -0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 -0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.451827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697038 2 9 0 -1.998399 10.815033 2.790370 3 9 0 2.386540 9.352729 -0.045692 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111878 11.211062 5.092801 6 7 0 2.119614 10.938331 5.949384 7 7 0 2.690765 12.639397 4.570855 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765262 4.201922 11.975030 10 6 0 3.039177 11.819607 5.596144 11 6 0 1.470173 12.222800 4.280612 12 6 0 -0.110307 10.438748 5.112234 13 6 0 -0.053784 9.196367 4.180116 14 6 0 -1.351948 8.342815 4.378001 15 6 0 -1.367103 7.117277 3.454776 16 6 0 -1.474114 7.894577 5.808751 17 6 0 -2.183380 7.277742 8.053090 18 6 0 -0.863482 7.031232 7.771734 19 6 0 2.981019 4.684194 11.264259 20 6 0 0.124251 6.435524 8.682215 21 6 0 -0.110079 6.365482 10.063856 22 6 0 0.820337 5.789964 10.913495 23 6 0 2.016640 5.276172 10.391301 24 6 0 2.266337 5.347873 9.013788 25 6 0 1.326199 5.922782 8.172836 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185574 9.288438 1.971345 28 6 0 1.298759 9.714400 0.656571 29 6 0 0.333105 10.497242 0.042742 30 6 0 -0.785514 10.862265 0.785313 31 6 0 -0.896475 10.436319 2.099190 32 1 0 3.993488 11.875796 6.102702 33 1 0 0.819223 12.621149 3.514922 34 1 0 0.904850 7.986688 5.328331 35 1 0 -2.211280 8.976485 4.142133 36 1 0 -2.733576 7.069892 8.959580 37 1 0 -1.020132 6.779521 10.485426 38 1 0 0.631346 5.743166 11.980533 39 1 0 3.191591 4.950878 8.610004 40 1 0 1.514942 5.971693 7.106321 41 1 0 1.959752 8.677237 2.417921 42 1 0 0.455430 10.811359 -0.987684 43 1 0 -1.573381 11.472712 0.357952 44 1 0 -0.940700 11.088945 4.832313 45 1 0 -0.255091 10.114673 6.144216 46 1 0 -0.485813 6.497249 3.634455 47 1 0 -2.261068 6.515250 3.636676 48 1 0 -1.369388 7.424937 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889968 5.610907 2.849372 0.000000 6 N 5.931005 5.191590 6.206958 3.088518 1.350426 7 N 7.631352 5.337292 5.675143 4.507060 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380978 9 N 9.349678 12.700827 13.150264 9.016920 10.175144 10 C 7.212563 5.853094 6.192071 4.070750 2.082825 11 C 6.597608 4.029097 5.271997 3.817858 1.345972 12 C 4.088571 3.016212 5.832485 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879225 2.439543 3.848145 15 C 3.715822 3.809641 5.598246 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343727 9.527855 4.980217 5.923938 18 C 2.543405 6.357608 8.778619 4.076002 5.343193 19 C 8.189469 11.583980 12.250046 7.982083 9.174998 20 C 3.983144 7.641962 9.476518 4.753336 6.055169 21 C 4.699786 8.733147 10.833269 6.075904 7.048703 22 C 6.074299 9.959004 11.629707 6.963135 7.959509 23 C 6.765144 10.226127 11.210975 6.768345 8.007222 24 C 6.297209 9.317121 9.905933 5.611658 7.147300 25 C 4.981843 7.997375 8.968448 4.473587 6.123597 26 C 5.266993 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594936 4.078694 1.344339 4.034951 4.685623 29 C 7.842458 3.617508 2.352515 4.948575 5.159373 30 C 6.929464 2.343837 3.609875 4.799048 4.719768 31 C 5.609124 1.354765 4.068523 3.687353 3.687196 32 H 7.997999 6.928165 6.837463 4.794720 3.124972 33 H 6.782689 3.424328 5.081046 4.308433 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239587 35 H 2.844740 2.291907 6.230520 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847538 37 H 4.424022 8.743927 11.363594 6.578003 7.298248 38 H 6.770950 10.821206 12.678318 7.984219 8.807363 39 H 7.122506 9.756662 9.743996 5.799737 7.475682 40 H 4.925971 7.377597 7.958792 3.626016 5.627407 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128865 43 H 7.371086 2.555355 4.509793 5.768628 5.449575 44 H 4.153632 2.315877 6.154666 3.361514 2.072641 45 H 3.494983 3.844204 6.773015 2.723601 2.043562 46 H 4.209506 4.652274 5.472445 2.627842 5.186465 47 H 3.464359 4.390144 6.573536 3.944378 5.962190 48 H 4.611216 3.469283 4.882166 3.363073 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444740 6.438596 0.000000 9 N 9.186717 11.276849 7.632928 0.000000 10 C 1.321749 1.358184 5.740532 9.962254 0.000000 11 C 2.203732 1.321983 5.672334 11.349272 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299759 4.420371 2.971711 10.014503 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742884 6.943035 3.172543 10.365095 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028370 8.039315 2.306679 7.760710 7.344400 18 C 5.242638 7.370876 1.378628 6.862796 6.549234 19 C 8.252524 10.400537 6.487083 1.163107 9.112904 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543039 8.796579 3.732600 4.832375 7.721770 22 C 7.268852 9.520626 4.877820 3.510173 8.339908 23 C 7.197310 9.410054 5.090055 2.592275 8.176530 24 C 6.376936 8.549041 4.252046 3.511258 7.359409 25 C 5.543372 7.742688 2.871080 4.833950 6.659292 26 C 4.030775 4.384341 4.428572 11.349543 4.665399 27 C 4.406742 4.500220 5.184423 11.515258 4.793937 28 C 5.494149 5.080837 6.533952 12.828818 5.644496 29 C 6.186647 5.536352 7.209795 13.920857 6.317575 30 C 5.925638 5.438110 6.691542 13.794184 6.220037 31 C 4.916585 4.881698 5.366661 12.575043 5.443485 32 H 2.100892 2.150984 6.359915 9.665643 1.081882 33 H 3.232569 2.148952 6.167526 12.293736 3.146768 34 H 3.251700 5.040929 1.913831 8.166089 4.395263 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897794 8.927696 3.350617 7.717065 8.197387 37 H 6.908646 9.115429 4.073364 5.635861 8.110828 38 H 8.098113 10.329692 5.836084 3.492406 9.136805 39 H 6.639098 8.699360 4.891984 3.494772 7.502400 40 H 5.135331 7.229760 2.524957 5.648040 6.229127 41 H 4.196348 4.568175 4.926723 10.706384 4.597907 42 H 7.135023 6.263849 8.282896 14.922185 7.144166 43 H 6.722193 6.106770 7.453148 14.707889 6.988181 44 H 3.261297 3.957246 4.088089 10.981602 4.117854 45 H 2.521032 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978071 2.990741 9.638743 6.678418 47 H 6.640982 7.930858 3.470234 10.544965 7.750374 48 H 6.088569 6.954195 4.179704 11.327553 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389962 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899025 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969497 2.522785 1.504290 2.481299 17 C 7.213434 4.789387 4.818322 3.915602 4.672959 18 C 6.677294 4.387640 4.271199 3.671004 4.347087 19 C 10.386749 8.973216 8.930555 8.920799 9.263589 20 C 7.394469 5.368947 5.284207 4.933881 5.478598 21 C 8.381604 6.411713 6.529585 6.146628 6.769434 22 C 9.262764 7.492124 7.596451 7.344968 7.885375 23 C 9.267943 7.684051 7.631081 7.543968 7.934403 24 C 8.384596 6.840144 6.599867 6.599408 6.872793 25 C 7.406777 5.641345 5.344391 5.237346 5.562443 26 C 3.317691 2.518222 1.524997 2.537945 2.998286 27 C 3.744889 3.587159 2.534395 3.622875 3.664788 28 C 4.410797 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094787 30 C 4.376791 4.399718 3.851667 4.424465 4.635646 31 C 3.681187 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596353 4.874734 5.922520 34 H 4.400221 2.662675 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131218 5.747417 5.877623 4.951777 5.672068 37 H 8.621520 6.564215 6.821430 6.313052 7.047305 38 H 10.098419 8.352968 8.558067 8.275876 8.864001 39 H 8.636420 7.297509 6.941220 7.075227 7.214662 40 H 6.860246 5.154842 4.628401 4.613568 4.790858 41 H 4.034888 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021266 5.080636 4.701048 5.099616 5.348147 44 H 2.720718 1.091176 2.189483 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731683 4.177803 46 H 6.084844 4.226139 2.787406 2.170060 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424850 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718795 1.402515 26 C 3.865324 6.248106 5.757349 10.294212 6.764966 27 C 4.872626 7.237429 6.552720 10.525253 7.368942 28 C 6.127442 8.530597 7.905709 11.859849 8.748798 29 C 6.579269 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770744 32 H 6.769874 7.943539 7.060144 8.909877 7.156916 33 H 5.732498 7.626440 7.224896 11.301365 8.089862 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607549 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034814 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643448 10.059094 9.631008 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382596 5.142269 5.011107 9.887904 6.132715 45 H 2.554874 3.925592 3.539289 8.134947 4.485698 46 H 2.767097 4.797420 4.188658 8.574381 5.084867 47 H 2.690677 4.482426 4.395246 9.434631 5.581537 48 H 3.436327 5.707077 5.403615 10.242145 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079498 9.034266 7.925745 6.715106 27 C 8.701215 9.609099 9.364006 8.141997 7.057330 28 C 10.084498 10.992478 10.722788 9.478705 8.418512 29 C 10.848530 11.856186 11.712666 10.522978 9.381383 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110788 10.191783 9.149171 7.886790 32 H 7.930546 8.381525 8.115111 7.353315 6.843848 33 H 9.104148 10.069954 10.132476 9.232129 8.174429 34 H 5.107209 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394872 6.411510 42 H 11.925694 12.922292 12.749783 11.539433 10.419767 43 H 11.064792 12.224688 12.326939 11.277437 10.014074 44 H 7.097188 8.255982 8.569512 7.792928 6.556459 45 H 5.425960 6.527303 6.827121 6.108554 4.918102 46 H 6.441719 7.429045 7.308096 6.150823 4.920396 47 H 6.779220 7.935565 8.090677 7.125552 5.813453 48 H 7.832420 8.935366 8.935489 7.822523 6.540324 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635152 5.625559 6.449305 7.212623 7.220854 33 H 3.166482 3.691044 4.104791 4.099186 3.622101 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341467 9.146004 10.516518 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853056 12.391353 39 H 8.148504 8.179873 9.462085 10.598636 10.582422 40 H 5.896211 6.121868 7.460152 8.471805 8.316546 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324162 3.653794 4.733133 5.437920 5.221187 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192121 3.927102 4.233657 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481662 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435405 5.026380 4.977350 0.000000 35 H 2.834332 7.123832 4.781309 3.478078 0.000000 36 H 7.859562 8.747105 8.548868 5.221554 5.207273 37 H 9.149667 8.385503 9.278781 5.635462 6.817833 38 H 11.045400 9.135756 10.909103 7.025666 8.942896 39 H 9.444207 7.408379 9.508998 5.021424 8.084454 40 H 7.128757 6.481425 7.589298 2.755661 5.630267 41 H 3.369568 5.286254 4.249548 3.171777 4.523269 42 H 3.390737 7.995277 4.866328 6.933455 6.065734 43 H 2.136404 8.009660 4.124308 6.557336 4.578000 44 H 2.810309 5.155505 2.679645 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021668 46 H 4.247581 7.421937 6.262552 2.649828 3.062937 47 H 4.427274 8.598616 6.839957 3.879415 2.513094 48 H 3.063718 7.888861 5.746279 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312663 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331103 5.431291 42 H 11.095783 12.250113 13.924518 11.573566 9.489882 43 H 9.732362 11.175771 13.144310 11.547105 9.237934 44 H 6.033368 7.108807 9.063428 8.307987 6.114537 45 H 4.831134 5.527625 7.345641 6.680158 4.606837 46 H 5.808383 6.877571 8.454213 6.377355 4.041421 47 H 5.372541 6.965280 8.864655 7.544053 5.156756 48 H 6.703195 8.112408 9.924597 8.087627 5.702778 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494723 6.392312 6.055865 4.767123 4.408842 47 H 4.896414 6.871727 5.983258 4.908320 4.823644 48 H 3.556904 5.129991 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191445721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000019 0.000000402 0.000000079 2 9 0.000000285 0.000000907 0.000000542 3 9 -0.000000153 0.000000596 0.000000040 4 8 -0.000000082 0.000000029 -0.000000023 5 7 0.000000420 -0.000000065 0.000000366 6 7 0.000000555 -0.000000485 0.000000400 7 7 0.000000640 -0.000000331 0.000000623 8 7 -0.000000115 -0.000000046 -0.000000169 9 7 -0.000000416 -0.000001818 -0.000000929 10 6 0.000000626 -0.000000460 0.000000386 11 6 0.000000714 0.000000090 0.000000577 12 6 0.000000289 0.000000127 0.000000365 13 6 0.000000061 0.000000260 0.000000154 14 6 -0.000000103 0.000000502 0.000000077 15 6 -0.000000368 0.000000691 -0.000000157 16 6 -0.000000178 0.000000329 -0.000000045 17 6 -0.000000105 -0.000000013 -0.000000099 18 6 -0.000000153 -0.000000182 -0.000000141 19 6 -0.000000499 -0.000001452 -0.000000926 20 6 -0.000000207 -0.000000539 -0.000000375 21 6 -0.000000123 -0.000000716 -0.000000337 22 6 -0.000000165 -0.000001083 -0.000000513 23 6 -0.000000305 -0.000001207 -0.000000657 24 6 -0.000000390 -0.000001002 -0.000000613 25 6 -0.000000336 -0.000000701 -0.000000505 26 6 0.000000056 0.000000545 0.000000209 27 6 -0.000000039 0.000000462 0.000000081 28 6 -0.000000039 0.000000681 0.000000142 29 6 0.000000070 0.000000957 0.000000355 30 6 0.000000177 0.000001040 0.000000479 31 6 0.000000162 0.000000828 0.000000399 32 1 0.000000644 -0.000000806 0.000000397 33 1 0.000000660 0.000000238 0.000000725 34 1 -0.000000099 -0.000000082 -0.000000149 35 1 0.000000013 0.000000695 0.000000214 36 1 -0.000000086 -0.000000059 -0.000000088 37 1 -0.000000048 -0.000000634 -0.000000234 38 1 -0.000000158 -0.000001206 -0.000000525 39 1 -0.000000507 -0.000001089 -0.000000791 40 1 -0.000000382 -0.000000510 -0.000000527 41 1 -0.000000143 0.000000239 -0.000000060 42 1 0.000000070 0.000001124 0.000000399 43 1 0.000000268 0.000001261 0.000000630 44 1 0.000000437 0.000000345 0.000000529 45 1 0.000000340 -0.000000000 0.000000329 46 1 -0.000000472 0.000000471 -0.000000311 47 1 -0.000000468 0.000000810 -0.000000218 48 1 -0.000000369 0.000000856 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000528 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 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -7.46D-11 DEPred=-2.45D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00263 0.00299 0.00395 0.00447 Eigenvalues --- 0.00807 0.00944 0.01271 0.01391 0.01628 Eigenvalues --- 0.01795 0.01909 0.02043 0.02067 0.02071 Eigenvalues --- 0.02128 0.02140 0.02163 0.02176 0.02185 Eigenvalues --- 0.02189 0.02202 0.02211 0.02223 0.02230 Eigenvalues --- 0.02237 0.02255 0.02268 0.02300 0.02412 Eigenvalues --- 0.02462 0.02490 0.03099 0.04560 0.04652 Eigenvalues --- 0.04868 0.05083 0.05465 0.05553 0.05581 Eigenvalues --- 0.05729 0.06005 0.06090 0.06691 0.07133 Eigenvalues --- 0.07380 0.08500 0.08598 0.09836 0.12572 Eigenvalues --- 0.15027 0.15457 0.15837 0.15887 0.15947 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16020 Eigenvalues --- 0.16022 0.16105 0.16151 0.16870 0.18504 Eigenvalues --- 0.18988 0.19245 0.20664 0.22012 0.22057 Eigenvalues --- 0.22420 0.22863 0.22959 0.23337 0.23780 Eigenvalues --- 0.24031 0.24633 0.24679 0.24802 0.24964 Eigenvalues --- 0.25077 0.25107 0.25802 0.26078 0.26587 Eigenvalues --- 0.27274 0.28184 0.29343 0.29455 0.30934 Eigenvalues --- 0.32128 0.33652 0.34439 0.34486 0.34533 Eigenvalues --- 0.34618 0.34689 0.34809 0.35004 0.35346 Eigenvalues --- 0.35415 0.35450 0.35469 0.35492 0.35531 Eigenvalues --- 0.35689 0.35890 0.35974 0.36410 0.36984 Eigenvalues --- 0.39506 0.40481 0.41172 0.41836 0.42323 Eigenvalues --- 0.42877 0.43895 0.45369 0.45691 0.46623 Eigenvalues --- 0.46785 0.46830 0.47036 0.47539 0.47603 Eigenvalues --- 0.47985 0.48796 0.49445 0.50906 0.51566 Eigenvalues --- 0.52292 0.53634 0.54188 0.56048 0.59204 Eigenvalues --- 0.63375 0.67545 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.90978102D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08299906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 -0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 -0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 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0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.808081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978187 6.697039 2 9 0 -1.998397 10.815030 2.790370 3 9 0 2.386545 9.352732 -0.045690 4 8 0 1.084109 8.429513 4.475449 5 7 0 1.111873 11.211068 5.092799 6 7 0 2.119617 10.938338 5.949373 7 7 0 2.690747 12.639417 4.570853 8 7 0 -0.488453 7.380319 6.491850 9 7 0 3.765255 4.201907 11.975029 10 6 0 3.039171 11.819622 5.596134 11 6 0 1.470156 12.222814 4.280615 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351944 8.342812 4.378001 15 6 0 -1.367095 7.117273 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183377 7.277747 8.053092 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684181 11.264259 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110070 6.365498 10.063859 22 6 0 0.820344 5.789977 10.913498 23 6 0 2.016636 5.276164 10.391301 24 6 0 2.266325 5.347847 9.013786 25 6 0 1.326188 5.922759 8.172833 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971346 28 6 0 1.298764 9.714402 0.656573 29 6 0 0.333109 10.497242 0.042743 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993485 11.875814 6.102686 33 1 0 0.819199 12.621164 3.514931 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211277 8.976480 4.142130 36 1 0 -2.733573 7.069899 8.959582 37 1 0 -1.020114 6.779555 10.485430 38 1 0 0.631359 5.743194 11.980538 39 1 0 3.191571 4.950835 8.609999 40 1 0 1.514925 5.971656 7.106317 41 1 0 1.959757 8.677240 2.417923 42 1 0 0.455434 10.811359 -0.987683 43 1 0 -1.573379 11.472709 0.357952 44 1 0 -0.940704 11.088940 4.832317 45 1 0 -0.255087 10.114671 6.144217 46 1 0 -0.485806 6.497247 3.634459 47 1 0 -2.261060 6.515246 3.636676 48 1 0 -1.369378 7.424932 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444962 3.889962 5.610906 2.849375 0.000000 6 N 5.931006 5.191585 6.206946 3.088516 1.350426 7 N 7.631346 5.337282 5.675148 4.507070 2.192134 8 N 2.556132 5.270496 7.409146 2.763987 4.380984 9 N 9.349677 12.700829 13.150267 9.016923 10.175159 10 C 7.212563 5.853086 6.192062 4.070755 2.082825 11 C 6.597600 4.029088 5.272006 3.817869 1.345972 12 C 4.088564 3.016211 5.832486 2.422633 1.445885 13 C 4.036731 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527855 4.980216 5.923936 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583981 12.250048 7.982085 9.175012 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733142 10.833265 6.075899 7.048697 22 C 6.074299 9.959000 11.629703 6.963131 7.959507 23 C 6.765144 10.226128 11.210977 6.768347 8.007235 24 C 6.297208 9.317127 9.905940 5.611666 7.147325 25 C 4.981842 7.997381 8.968455 4.473596 6.123622 26 C 5.266990 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842456 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719763 31 C 5.609120 1.354765 4.068523 3.687353 3.687191 32 H 7.998001 6.928157 6.837450 4.794722 3.124972 33 H 6.782676 3.424318 5.081067 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239593 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254356 10.607632 6.044063 6.847536 37 H 4.424023 8.743915 11.363585 6.577993 7.298229 38 H 6.770951 10.821198 12.678312 7.984212 8.807354 39 H 7.122505 9.756672 9.744009 5.799750 7.475718 40 H 4.925969 7.377608 7.958806 3.626034 5.627445 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128861 43 H 7.371083 2.555354 4.509793 5.768628 5.449569 44 H 4.153619 2.315878 6.154669 3.361514 2.072641 45 H 3.494978 3.844207 6.773014 2.723599 2.043562 46 H 4.209509 4.652276 5.472448 2.627841 5.186467 47 H 3.464366 4.390145 6.573536 3.944377 5.962190 48 H 4.611219 3.469287 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444750 6.438606 0.000000 9 N 9.186738 11.276878 7.632928 0.000000 10 C 1.321749 1.358184 5.740544 9.962283 0.000000 11 C 2.203732 1.321983 5.672342 11.349292 2.086854 12 C 2.433713 3.603048 3.376435 10.050677 3.472778 13 C 3.299757 4.420375 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742883 6.943038 3.172541 10.365089 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028376 8.039315 2.306679 7.760709 7.344405 18 C 5.242647 7.370883 1.378628 6.862795 6.549245 19 C 8.252544 10.400563 6.487083 1.163107 9.112933 20 C 5.632519 7.872645 2.462875 5.393382 6.856326 21 C 6.543039 8.796577 3.732598 4.832374 7.721772 22 C 7.268856 9.520630 4.877818 3.510173 8.339915 23 C 7.197329 9.410077 5.090055 2.592275 8.176555 24 C 6.376969 8.549081 4.252047 3.511258 7.359451 25 C 5.543404 7.742725 2.871082 4.833950 6.659331 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406732 4.500224 5.184424 11.515260 4.793931 28 C 5.494138 5.080838 6.533953 12.828820 5.644487 29 C 6.186636 5.536348 7.209796 13.920860 6.317564 30 C 5.925629 5.438102 6.691542 13.794186 6.220026 31 C 4.916577 4.881691 5.366661 12.575045 5.443476 32 H 2.100892 2.150984 6.359929 9.665679 1.081882 33 H 3.232569 2.148952 6.167532 12.293754 3.146768 34 H 3.251705 5.040942 1.913832 8.166091 4.395273 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897799 8.927695 3.350617 7.717063 8.197392 37 H 6.908632 9.115411 4.073361 5.635861 8.110814 38 H 8.098110 10.329686 5.836082 3.492406 9.136802 39 H 6.639142 8.699416 4.891986 3.494772 7.502457 40 H 5.135377 7.229812 2.524960 5.648040 6.229180 41 H 4.196339 4.568184 4.926724 10.706386 4.597905 42 H 7.135011 6.263844 8.282896 14.922188 7.144154 43 H 6.722184 6.106759 7.453148 14.707891 6.988169 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645383 6.978079 2.990737 9.638735 6.678421 47 H 6.640982 7.930861 3.470231 10.544958 7.750376 48 H 6.088564 6.954196 4.179701 11.327547 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386768 8.973220 8.930557 8.920799 9.263584 20 C 7.394478 5.368947 5.284208 4.933880 5.478596 21 C 8.381598 6.411703 6.529579 6.146626 6.769434 22 C 9.262763 7.492118 7.596447 7.344966 7.885374 23 C 9.267959 7.684055 7.631083 7.543968 7.934399 24 C 8.384627 6.840157 6.599875 6.599409 6.872786 25 C 7.406806 5.641359 5.344399 5.237347 5.562436 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376787 4.399718 3.851667 4.424464 4.635648 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596360 4.874735 5.922526 34 H 4.400233 2.662677 1.923721 2.474487 3.070478 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131212 5.747412 5.877621 4.951777 5.672071 37 H 8.621499 6.564196 6.821418 6.313048 7.047307 38 H 10.098409 8.352956 8.558059 8.275873 8.864001 39 H 8.636465 7.297530 6.941233 7.075228 7.214653 40 H 6.860289 5.154866 4.628417 4.613570 4.790847 41 H 4.034901 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021259 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223344 7.968248 12.734351 9.098614 31 C 4.533757 6.861605 6.616151 11.494365 7.770744 32 H 6.769880 7.943547 7.060157 8.909911 7.156936 33 H 5.732496 7.626432 7.224896 11.301381 8.089867 34 H 2.428736 4.179004 3.163876 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741833 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901865 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785498 8.671496 13.629898 9.876668 44 H 3.382590 5.142259 5.011102 9.887906 6.132712 45 H 2.554874 3.925588 3.539287 8.134949 4.485697 46 H 2.767097 4.797421 4.188655 8.574374 5.084863 47 H 2.690678 4.482430 4.395246 9.434625 5.581535 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079494 9.034268 7.925753 6.715113 27 C 8.701210 9.609095 9.364008 8.142005 7.057338 28 C 10.084493 10.992475 10.722790 9.478712 8.418520 29 C 10.848525 11.856183 11.712667 10.522985 9.381390 30 C 10.332886 11.440585 11.459998 10.364857 9.134190 31 C 8.979195 10.110784 10.191785 9.149177 7.886797 32 H 7.930551 8.381537 8.115142 7.353363 6.843891 33 H 9.104139 10.069951 10.132489 9.232157 8.174455 34 H 5.107205 6.002229 5.849500 4.732827 3.539564 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932299 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044852 8.668639 7.394880 6.411518 42 H 11.925689 12.922289 12.749785 11.539440 10.419774 43 H 11.064787 12.224684 12.326941 11.277443 10.014080 44 H 7.097175 8.255972 8.569512 7.792938 6.556469 45 H 5.425949 6.527294 6.827123 6.108565 4.918114 46 H 6.441717 7.429042 7.308090 6.150813 4.920386 47 H 6.779223 7.935566 8.090672 7.125542 5.813443 48 H 7.832419 8.935364 8.935483 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212609 7.220841 33 H 3.166492 3.691062 4.104809 4.099197 3.622104 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302284 8.313670 9.601724 10.033008 9.219308 37 H 8.341456 9.145994 10.516509 11.167011 10.526909 38 H 10.057743 10.632960 12.018656 12.853049 12.391346 39 H 8.148516 8.179886 9.462097 10.598647 10.582433 40 H 5.896224 6.121882 7.460165 8.471818 8.316558 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933701 4.991265 4.056317 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026389 4.977362 0.000000 35 H 2.834331 7.123833 4.781305 3.478078 0.000000 36 H 7.859560 8.747114 8.548857 5.221553 5.207273 37 H 9.149656 8.385493 9.278757 5.635453 6.817830 38 H 11.045393 9.135758 10.909090 7.025660 8.942894 39 H 9.444218 7.408443 9.509039 5.021436 8.084457 40 H 7.128769 6.481483 7.589337 2.755679 5.630271 41 H 3.369568 5.286247 4.249569 3.171777 4.523268 42 H 3.390737 7.995261 4.866339 6.933455 6.065732 43 H 2.136404 8.009647 4.124305 6.557336 4.577999 44 H 2.810312 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421939 6.262562 2.649824 3.062937 47 H 4.427274 8.598618 6.839960 3.879413 2.513093 48 H 3.063720 7.888858 5.746285 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090435 7.331117 5.431307 42 H 11.095782 12.250103 13.924511 11.573578 9.489894 43 H 9.732360 11.175760 13.144303 11.547115 9.237945 44 H 6.033357 7.108784 9.063413 8.308004 6.114556 45 H 4.831129 5.527603 7.345627 6.680176 4.606860 46 H 5.808385 6.877572 8.454211 6.377342 4.041406 47 H 5.372546 6.965289 8.864660 7.544038 5.156739 48 H 6.703197 8.112409 9.924596 8.087617 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408841 47 H 4.896414 6.871726 5.983258 4.908318 4.823646 48 H 3.556901 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188783454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000005 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000031 0.000000373 0.000000125 2 9 0.000000301 0.000000902 0.000000524 3 9 -0.000000131 0.000000589 0.000000023 4 8 -0.000000064 0.000000028 -0.000000056 5 7 0.000000520 -0.000000029 0.000000484 6 7 0.000000423 -0.000000359 0.000000270 7 7 0.000000765 -0.000000196 0.000000504 8 7 -0.000000103 -0.000000032 -0.000000132 9 7 -0.000000413 -0.000001816 -0.000000930 10 6 0.000000587 -0.000000651 0.000000555 11 6 0.000000507 -0.000000137 0.000000593 12 6 0.000000426 0.000000173 0.000000355 13 6 0.000000058 0.000000354 0.000000150 14 6 -0.000000083 0.000000476 0.000000032 15 6 -0.000000383 0.000000688 -0.000000146 16 6 -0.000000167 0.000000255 0.000000019 17 6 -0.000000070 0.000000020 -0.000000114 18 6 -0.000000160 -0.000000195 -0.000000207 19 6 -0.000000531 -0.000001430 -0.000000951 20 6 -0.000000223 -0.000000516 -0.000000421 21 6 -0.000000142 -0.000000753 -0.000000323 22 6 -0.000000150 -0.000001099 -0.000000533 23 6 -0.000000263 -0.000001227 -0.000000620 24 6 -0.000000401 -0.000000984 -0.000000581 25 6 -0.000000318 -0.000000661 -0.000000519 26 6 0.000000077 0.000000522 0.000000195 27 6 -0.000000061 0.000000452 0.000000115 28 6 -0.000000069 0.000000689 0.000000149 29 6 0.000000087 0.000000953 0.000000341 30 6 0.000000159 0.000001035 0.000000519 31 6 0.000000148 0.000000836 0.000000396 32 1 0.000000693 -0.000000779 0.000000406 33 1 0.000000671 0.000000275 0.000000692 34 1 -0.000000100 -0.000000083 -0.000000120 35 1 0.000000012 0.000000716 0.000000224 36 1 -0.000000096 -0.000000050 -0.000000093 37 1 -0.000000067 -0.000000664 -0.000000236 38 1 -0.000000182 -0.000001227 -0.000000533 39 1 -0.000000496 -0.000001056 -0.000000799 40 1 -0.000000369 -0.000000495 -0.000000514 41 1 -0.000000148 0.000000241 -0.000000057 42 1 0.000000071 0.000001127 0.000000396 43 1 0.000000269 0.000001265 0.000000624 44 1 0.000000443 0.000000350 0.000000541 45 1 0.000000325 -0.000000013 0.000000287 46 1 -0.000000474 0.000000482 -0.000000312 47 1 -0.000000474 0.000000800 -0.000000218 48 1 -0.000000372 0.000000856 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000528 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 0.000000038 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= 3.82D-11 DEPred=-2.81D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00254 0.00307 0.00397 0.00491 Eigenvalues --- 0.00798 0.00937 0.01251 0.01402 0.01627 Eigenvalues --- 0.01795 0.01910 0.02040 0.02067 0.02070 Eigenvalues --- 0.02128 0.02138 0.02162 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02211 0.02223 0.02230 Eigenvalues --- 0.02236 0.02254 0.02268 0.02299 0.02410 Eigenvalues --- 0.02463 0.02489 0.03094 0.04556 0.04654 Eigenvalues --- 0.04841 0.05078 0.05470 0.05552 0.05577 Eigenvalues --- 0.05788 0.05961 0.06085 0.06692 0.07142 Eigenvalues --- 0.07383 0.08493 0.08577 0.09812 0.12578 Eigenvalues --- 0.15048 0.15483 0.15808 0.15859 0.15947 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16020 Eigenvalues --- 0.16022 0.16103 0.16156 0.16882 0.18406 Eigenvalues --- 0.18959 0.19243 0.20633 0.21988 0.22058 Eigenvalues --- 0.22227 0.22845 0.22965 0.23347 0.23775 Eigenvalues --- 0.24025 0.24606 0.24669 0.24799 0.24962 Eigenvalues --- 0.25080 0.25106 0.25807 0.26068 0.26575 Eigenvalues --- 0.27279 0.28215 0.29358 0.29477 0.30947 Eigenvalues --- 0.32112 0.33641 0.34433 0.34484 0.34529 Eigenvalues --- 0.34587 0.34691 0.34808 0.35025 0.35347 Eigenvalues --- 0.35415 0.35448 0.35467 0.35492 0.35535 Eigenvalues --- 0.35689 0.35895 0.35974 0.36392 0.36958 Eigenvalues --- 0.39485 0.40408 0.41142 0.41828 0.42323 Eigenvalues --- 0.42860 0.43828 0.45362 0.45678 0.46613 Eigenvalues --- 0.46789 0.46819 0.46993 0.47541 0.47597 Eigenvalues --- 0.47981 0.48722 0.49500 0.50702 0.51554 Eigenvalues --- 0.52218 0.53636 0.54176 0.56077 0.59247 Eigenvalues --- 0.63429 0.67560 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.33602326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07471635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-1.472260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352717 -0.045697 4 8 0 1.084104 8.429514 4.475448 5 7 0 1.111883 11.211062 5.092799 6 7 0 2.119616 10.938333 5.949388 7 7 0 2.690780 12.639385 4.570847 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975031 10 6 0 3.039183 11.819602 5.596145 11 6 0 1.470187 12.222791 4.280602 12 6 0 -0.110305 10.438753 5.112233 13 6 0 -0.053785 9.196370 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367108 7.117282 3.454780 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820325 5.789939 10.913493 23 6 0 2.016642 5.276175 10.391302 24 6 0 2.266350 5.347903 9.013793 25 6 0 1.326211 5.922810 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714393 0.656568 29 6 0 0.333101 10.497237 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875790 6.102706 33 1 0 0.819242 12.621136 3.514906 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733581 7.069882 8.959578 37 1 0 -1.020156 6.779472 10.485422 38 1 0 0.631323 5.743120 11.980528 39 1 0 3.191615 4.950929 8.610011 40 1 0 1.514964 5.971740 7.106328 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455424 10.811352 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832312 45 1 0 -0.255089 10.114679 6.144215 46 1 0 -0.485819 6.497253 3.634457 47 1 0 -2.261073 6.515257 3.636681 48 1 0 -1.369394 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640696 4.246413 4.794723 0.000000 5 N 5.444976 3.889968 5.610910 2.849369 0.000000 6 N 5.931011 5.191590 6.206969 3.088520 1.350426 7 N 7.631362 5.337294 5.675141 4.507052 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700827 13.150263 9.016920 10.175142 10 C 7.212570 5.853095 6.192079 4.070748 2.082826 11 C 6.597620 4.029097 5.271990 3.817849 1.345972 12 C 4.088580 3.016210 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809642 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266032 17 C 1.714858 6.343731 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343197 19 C 8.189469 11.583980 12.250045 7.982083 9.174996 20 C 3.983144 7.641964 9.476518 4.753337 6.055172 21 C 4.699786 8.733157 10.833276 6.075913 7.048724 22 C 6.074299 9.959012 11.629713 6.963142 7.959526 23 C 6.765145 10.226127 11.210974 6.768345 8.007222 24 C 6.297210 9.317114 9.905924 5.611649 7.147281 25 C 4.981844 7.997368 8.968439 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837476 4.794719 3.124972 33 H 6.782703 3.424329 5.081028 4.308421 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239585 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254364 10.607631 6.044066 6.847550 37 H 4.424021 8.743944 11.363607 6.578019 7.298285 38 H 6.770949 10.821218 12.678329 7.984231 8.807391 39 H 7.122508 9.756649 9.743981 5.799721 7.475649 40 H 4.925974 7.377583 7.958775 3.625993 5.627368 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153643 2.315876 6.154667 3.361514 2.072642 45 H 3.494993 3.844202 6.773016 2.723601 2.043562 46 H 4.209500 4.652274 5.472440 2.627843 5.186464 47 H 3.464351 4.390144 6.573531 3.944379 5.962189 48 H 4.611211 3.469284 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444738 6.438592 0.000000 9 N 9.186713 11.276841 7.632928 0.000000 10 C 1.321749 1.358184 5.740529 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420368 2.971711 10.014503 4.295688 14 C 4.610607 5.902653 2.477977 10.052248 5.731834 15 C 5.742886 6.943031 3.172545 10.365096 6.790630 16 C 4.711593 6.433655 1.304840 8.894367 5.985052 17 C 6.028377 8.039325 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400529 6.487083 1.163107 9.112897 20 C 5.632506 7.872631 2.462875 5.393382 6.856309 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339926 23 C 7.197308 9.410049 5.090056 2.592275 8.176525 24 C 6.376913 8.549013 4.252045 3.511258 7.359381 25 C 5.543348 7.742660 2.871078 4.833950 6.659264 26 C 4.030780 4.384339 4.428572 11.349542 4.665403 27 C 4.406751 4.500217 5.184423 11.515257 4.793942 28 C 5.494159 5.080836 6.533951 12.828817 5.644503 29 C 6.186655 5.536353 7.209795 13.920856 6.317582 30 C 5.925644 5.438112 6.691542 13.794183 6.220042 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359911 9.665632 1.081882 33 H 3.232569 2.148952 6.167524 12.293731 3.146768 34 H 3.251701 5.040922 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897802 8.927710 3.350617 7.717067 8.197397 37 H 6.908683 9.115471 4.073368 5.635860 8.110868 38 H 8.098142 10.329724 5.836086 3.492405 9.136836 39 H 6.639059 8.699312 4.891982 3.494773 7.502352 40 H 5.135286 7.229709 2.524953 5.648040 6.229076 41 H 4.196358 4.568170 4.926722 10.706383 4.597913 42 H 7.135031 6.263850 8.282895 14.922184 7.144174 43 H 6.722197 6.106773 7.453148 14.707888 6.988186 44 H 3.261295 3.957249 4.088091 10.981602 4.117854 45 H 2.521028 4.186617 2.766223 9.226174 3.749583 46 H 5.645386 6.978065 2.990742 9.638745 6.678417 47 H 6.640983 7.930855 3.470235 10.544966 7.750374 48 H 6.088572 6.954191 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389957 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899020 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677298 4.387645 4.271201 3.671005 4.347085 19 C 10.386745 8.973217 8.930555 8.920800 9.263590 20 C 7.394472 5.368951 5.284209 4.933881 5.478598 21 C 8.381626 6.411732 6.529595 6.146631 6.769431 22 C 9.262783 7.492140 7.596459 7.344970 7.885373 23 C 9.267941 7.684053 7.631082 7.543969 7.934405 24 C 8.384573 6.840133 6.599860 6.599406 6.872798 25 C 7.406754 5.641333 5.344382 5.237344 5.562448 26 C 3.317686 2.518222 1.524997 2.537944 2.998285 27 C 3.744882 3.587160 2.534395 3.622873 3.664785 28 C 4.410790 4.728963 3.809607 4.770380 4.656371 29 C 4.714868 5.089184 4.354289 5.125956 5.094784 30 C 4.376789 4.399717 3.851667 4.424464 4.635645 31 C 3.681185 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874731 5.922512 34 H 4.400214 2.662676 1.923720 2.474488 3.070482 35 H 4.910278 2.737407 2.169003 1.093445 2.154471 36 H 8.131232 5.747428 5.877627 4.951776 5.672063 37 H 8.621561 6.564246 6.821447 6.313058 7.047299 38 H 10.098449 8.352991 8.558079 8.275879 8.863996 39 H 8.636380 7.297488 6.941206 7.075223 7.214669 40 H 6.860202 5.154815 4.628382 4.613563 4.790868 41 H 4.034880 3.827192 2.725648 3.862784 3.817915 42 H 5.547682 6.137418 5.438167 6.176641 6.058324 43 H 5.021265 5.080635 4.701048 5.099616 5.348146 44 H 2.720722 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084837 4.226139 2.787406 2.170060 1.092424 47 H 6.849298 4.711357 3.515083 2.171648 1.093022 48 H 5.881807 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943544 7.060144 8.909867 7.156914 33 H 5.732499 7.626454 7.224901 11.301361 8.089865 34 H 2.428736 4.179006 3.163878 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887906 6.132721 45 H 2.554877 3.925604 3.539296 8.134949 4.485703 46 H 2.767096 4.797415 4.188656 8.574382 5.084866 47 H 2.690677 4.482418 4.395243 9.434632 5.581536 48 H 3.436327 5.707073 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701223 9.609106 9.364006 8.141989 7.057321 28 C 10.084506 10.992485 10.722788 9.478697 8.418504 29 C 10.848538 11.856193 11.712666 10.522970 9.381375 30 C 10.332900 11.440597 11.459996 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149164 7.886782 32 H 7.930567 8.381542 8.115104 7.353283 6.843817 33 H 9.104171 10.069973 10.132475 9.232108 8.174408 34 H 5.107218 6.002240 5.849499 4.732812 3.539545 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668637 7.394863 6.411500 42 H 11.925702 12.922300 12.749783 11.539425 10.419759 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097207 8.255997 8.569515 7.792918 6.556449 45 H 5.425981 6.527320 6.827124 6.108543 4.918089 46 H 6.441714 7.429042 7.308097 6.150829 4.920402 47 H 6.779212 7.935558 8.090678 7.125561 5.813462 48 H 7.832417 8.935364 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625568 6.449316 7.212633 7.220861 33 H 3.166471 3.691028 4.104775 4.099173 3.622093 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341483 9.146019 10.516533 11.167036 10.526936 38 H 10.057762 10.632978 12.018674 12.853068 12.391365 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896193 6.121849 7.460134 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437917 5.221185 47 H 4.007772 4.726861 5.638077 5.958383 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117909 4.162706 0.000000 34 H 4.435404 5.026378 4.977341 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747113 8.548884 5.221556 5.207273 37 H 9.149684 8.385543 9.278821 5.635476 6.817840 38 H 11.045412 9.135788 10.909133 7.025677 8.942900 39 H 9.444193 7.408325 9.508960 5.021411 8.084450 40 H 7.128741 6.481371 7.589257 2.755638 5.630263 41 H 3.369568 5.286263 4.249532 3.171776 4.523268 42 H 3.390737 7.995288 4.866315 6.933455 6.065734 43 H 2.136404 8.009667 4.124303 6.557336 4.578001 44 H 2.810309 5.155505 2.679651 3.643637 2.559926 45 H 4.108169 4.599313 3.788111 2.557235 3.021668 46 H 4.247580 7.421937 6.262541 2.649829 3.062936 47 H 4.427273 8.598616 6.839952 3.879415 2.513094 48 H 3.063717 7.888863 5.746269 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331087 5.431271 42 H 11.095784 12.250128 13.924529 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547092 9.237920 44 H 6.033380 7.108838 9.063451 8.307967 6.114513 45 H 4.831147 5.527659 7.345666 6.680137 4.606810 46 H 5.808377 6.877564 8.454207 6.377364 4.041434 47 H 5.372532 6.965267 8.864645 7.544067 5.156774 48 H 6.703190 8.112404 9.924594 8.087632 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494719 6.392309 6.055864 4.767124 4.408843 47 H 4.896410 6.871723 5.983257 4.908322 4.823644 48 H 3.556900 5.129987 4.541114 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191327933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000075 0.000000395 0.000000079 2 9 0.000000246 0.000000913 0.000000536 3 9 -0.000000167 0.000000616 0.000000030 4 8 -0.000000054 0.000000049 -0.000000227 5 7 0.000000422 -0.000000134 0.000000356 6 7 0.000000556 -0.000000395 0.000000419 7 7 0.000000660 -0.000000298 0.000000589 8 7 -0.000000310 0.000000044 -0.000000249 9 7 -0.000000512 -0.000001750 -0.000001021 10 6 0.000000588 -0.000000559 0.000000371 11 6 0.000000734 0.000000101 0.000000734 12 6 0.000000335 0.000000023 0.000000360 13 6 0.000000087 0.000000416 0.000000129 14 6 -0.000000074 0.000000487 0.000000092 15 6 -0.000000347 0.000000630 -0.000000142 16 6 0.000000079 0.000000202 -0.000000015 17 6 -0.000000118 0.000000036 -0.000000089 18 6 -0.000000156 -0.000000221 -0.000000157 19 6 -0.000000280 -0.000001607 -0.000000718 20 6 -0.000000191 -0.000000533 -0.000000287 21 6 -0.000000152 -0.000000741 -0.000000391 22 6 -0.000000144 -0.000001057 -0.000000571 23 6 -0.000000418 -0.000001144 -0.000000659 24 6 -0.000000458 -0.000000977 -0.000000707 25 6 -0.000000278 -0.000000696 -0.000000501 26 6 0.000000075 0.000000516 0.000000250 27 6 -0.000000023 0.000000460 0.000000057 28 6 -0.000000056 0.000000647 0.000000206 29 6 0.000000080 0.000000989 0.000000339 30 6 0.000000201 0.000001035 0.000000431 31 6 0.000000152 0.000000840 0.000000404 32 1 0.000000636 -0.000000782 0.000000375 33 1 0.000000633 0.000000254 0.000000685 34 1 -0.000000152 -0.000000128 0.000000028 35 1 0.000000005 0.000000731 0.000000212 36 1 -0.000000039 -0.000000065 -0.000000068 37 1 -0.000000050 -0.000000613 -0.000000238 38 1 -0.000000146 -0.000001208 -0.000000501 39 1 -0.000000488 -0.000001107 -0.000000784 40 1 -0.000000407 -0.000000522 -0.000000533 41 1 -0.000000134 0.000000246 -0.000000065 42 1 0.000000071 0.000001114 0.000000413 43 1 0.000000258 0.000001259 0.000000635 44 1 0.000000435 0.000000360 0.000000475 45 1 0.000000330 0.000000013 0.000000357 46 1 -0.000000492 0.000000490 -0.000000323 47 1 -0.000000488 0.000000799 -0.000000214 48 1 -0.000000372 0.000000872 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000529 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 0.000000035 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= 1.41D-11 DEPred=-1.47D-11 R=-9.58D-01 Trust test=-9.58D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00263 0.00300 0.00396 0.00454 Eigenvalues --- 0.00805 0.00944 0.01268 0.01395 0.01629 Eigenvalues --- 0.01795 0.01911 0.02041 0.02067 0.02071 Eigenvalues --- 0.02128 0.02139 0.02161 0.02176 0.02185 Eigenvalues --- 0.02189 0.02202 0.02211 0.02224 0.02230 Eigenvalues --- 0.02237 0.02255 0.02268 0.02300 0.02412 Eigenvalues --- 0.02463 0.02490 0.03101 0.04563 0.04650 Eigenvalues --- 0.04868 0.05079 0.05466 0.05552 0.05580 Eigenvalues --- 0.05747 0.05991 0.06092 0.06694 0.07141 Eigenvalues --- 0.07381 0.08499 0.08599 0.09836 0.12575 Eigenvalues --- 0.15032 0.15464 0.15827 0.15872 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16006 0.16021 Eigenvalues --- 0.16022 0.16109 0.16148 0.16873 0.18469 Eigenvalues --- 0.18994 0.19236 0.20668 0.22004 0.22059 Eigenvalues --- 0.22348 0.22845 0.22962 0.23340 0.23779 Eigenvalues --- 0.24020 0.24618 0.24669 0.24798 0.24961 Eigenvalues --- 0.25075 0.25109 0.25805 0.26099 0.26577 Eigenvalues --- 0.27267 0.28208 0.29354 0.29458 0.30944 Eigenvalues --- 0.32136 0.33629 0.34438 0.34484 0.34532 Eigenvalues --- 0.34597 0.34689 0.34808 0.35018 0.35349 Eigenvalues --- 0.35415 0.35446 0.35466 0.35492 0.35536 Eigenvalues --- 0.35689 0.35897 0.35974 0.36399 0.36948 Eigenvalues --- 0.39497 0.40431 0.41200 0.41826 0.42328 Eigenvalues --- 0.42876 0.43879 0.45367 0.45694 0.46615 Eigenvalues --- 0.46785 0.46815 0.47063 0.47538 0.47590 Eigenvalues --- 0.47981 0.48783 0.49427 0.50805 0.51562 Eigenvalues --- 0.52270 0.53660 0.54173 0.56058 0.59213 Eigenvalues --- 0.63512 0.67593 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.20650207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08943028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.958017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111876 11.211066 5.092799 6 7 0 2.119617 10.938335 5.949376 7 7 0 2.690754 12.639410 4.570853 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765257 4.201913 11.975030 10 6 0 3.039174 11.819616 5.596137 11 6 0 1.470163 12.222809 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378001 15 6 0 -1.367099 7.117275 3.454777 16 6 0 -1.474113 7.894576 5.808751 17 6 0 -2.183379 7.277744 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981015 4.684186 11.264259 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110075 6.365490 10.063858 22 6 0 0.820340 5.789970 10.913497 23 6 0 2.016638 5.276167 10.391301 24 6 0 2.266330 5.347859 9.013788 25 6 0 1.326193 5.922770 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497242 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875807 6.102691 33 1 0 0.819208 12.621158 3.514928 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211278 8.976483 4.142132 36 1 0 -2.733575 7.069895 8.959581 37 1 0 -1.020123 6.779538 10.485428 38 1 0 0.631352 5.743180 11.980536 39 1 0 3.191581 4.950855 8.610002 40 1 0 1.514933 5.971674 7.106319 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261064 6.515248 3.636676 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610906 2.849374 0.000000 6 N 5.931008 5.191586 6.206950 3.088517 1.350426 7 N 7.631350 5.337285 5.675147 4.507067 2.192134 8 N 2.556132 5.270496 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150266 9.016922 10.175154 10 C 7.212565 5.853088 6.192066 4.070753 2.082825 11 C 6.597605 4.029091 5.272003 3.817865 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527855 4.980217 5.923938 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189468 11.583981 12.250048 7.982084 9.175007 20 C 3.983144 7.641962 9.476519 4.753337 6.055174 21 C 4.699787 8.733144 10.833267 6.075901 7.048701 22 C 6.074299 9.959002 11.629705 6.963133 7.959510 23 C 6.765144 10.226127 11.210976 6.768346 8.007230 24 C 6.297209 9.317124 9.905937 5.611663 7.147315 25 C 4.981842 7.997378 8.968452 4.473592 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719765 31 C 5.609122 1.354765 4.068523 3.687353 3.687193 32 H 7.998002 6.928160 6.837455 4.794722 3.124972 33 H 6.782682 3.424321 5.081060 4.308441 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847539 37 H 4.424022 8.743921 11.363589 6.577998 7.298240 38 H 6.770950 10.821202 12.678315 7.984216 8.807360 39 H 7.122506 9.756667 9.744003 5.799744 7.475702 40 H 4.925970 7.377603 7.958799 3.626025 5.627428 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596947 5.992849 6.128863 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153625 2.315877 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773015 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186730 11.276868 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962273 0.000000 11 C 2.203732 1.321983 5.672339 11.349285 2.086854 12 C 2.433712 3.603048 3.376434 10.050675 3.472778 13 C 3.299758 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742884 6.943037 3.172542 10.365091 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252537 10.400554 6.487083 1.163107 9.112923 20 C 5.632515 7.872641 2.462875 5.393382 6.856321 21 C 6.543042 8.796580 3.732599 4.832374 7.721774 22 C 7.268857 9.520631 4.877819 3.510173 8.339915 23 C 7.197322 9.410069 5.090055 2.592275 8.176546 24 C 6.376956 8.549065 4.252047 3.511258 7.359434 25 C 5.543391 7.742710 2.871081 4.833950 6.659315 26 C 4.030770 4.384341 4.428572 11.349544 4.665396 27 C 4.406736 4.500223 5.184424 11.515259 4.793933 28 C 5.494142 5.080838 6.533952 12.828819 5.644490 29 C 6.186640 5.536350 7.209795 13.920859 6.317568 30 C 5.925632 5.438105 6.691542 13.794185 6.220030 31 C 4.916580 4.881693 5.366661 12.575044 5.443479 32 H 2.100892 2.150984 6.359924 9.665667 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251704 5.040937 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897799 8.927698 3.350617 7.717063 8.197393 37 H 6.908642 9.115422 4.073362 5.635861 8.110823 38 H 8.098114 10.329692 5.836083 3.492405 9.136807 39 H 6.639122 8.699392 4.891985 3.494772 7.502432 40 H 5.135356 7.229789 2.524959 5.648040 6.229157 41 H 4.196342 4.568181 4.926724 10.706385 4.597906 42 H 7.135015 6.263846 8.282896 14.922187 7.144158 43 H 6.722187 6.106763 7.453148 14.707890 6.988173 44 H 3.261298 3.957245 4.088087 10.981603 4.117854 45 H 2.521033 4.186617 2.766222 9.226174 3.749585 46 H 5.645384 6.978076 2.990739 9.638738 6.678421 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088566 6.954196 4.179702 11.327549 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677297 4.387639 4.271199 3.671004 4.347086 19 C 10.386761 8.973219 8.930557 8.920799 9.263586 20 C 7.394475 5.368947 5.284208 4.933881 5.478597 21 C 8.381602 6.411708 6.529582 6.146627 6.769434 22 C 9.262766 7.492121 7.596449 7.344967 7.885374 23 C 9.267954 7.684053 7.631082 7.543968 7.934401 24 C 8.384614 6.840151 6.599872 6.599408 6.872790 25 C 7.406794 5.641353 5.344396 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410801 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400229 2.662676 1.923720 2.474487 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621511 6.564205 6.821424 6.313050 7.047305 38 H 10.098416 8.352962 8.558063 8.275875 8.864000 39 H 8.636445 7.297520 6.941227 7.075228 7.214657 40 H 6.860270 5.154855 4.628409 4.613569 4.790853 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171648 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770744 32 H 6.769878 7.943546 7.060153 8.909899 7.156930 33 H 5.732497 7.626436 7.224897 11.301375 8.089866 34 H 2.428736 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521051 8.785499 8.671497 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887905 6.132714 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767097 4.797420 4.188656 8.574377 5.084864 47 H 2.690678 4.482428 4.395246 9.434628 5.581536 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034267 7.925749 6.715110 27 C 8.701212 9.609097 9.364007 8.142001 7.057334 28 C 10.084495 10.992477 10.722789 9.478709 8.418516 29 C 10.848527 11.856184 11.712667 10.522982 9.381387 30 C 10.332889 11.440587 11.459997 10.364854 9.134187 31 C 8.979198 10.110786 10.191784 9.149174 7.886794 32 H 7.930553 8.381535 8.115132 7.353344 6.843874 33 H 9.104144 10.069954 10.132485 9.232145 8.174444 34 H 5.107207 6.002231 5.849500 4.732824 3.539559 35 H 6.804350 8.074401 8.403554 7.546451 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668639 7.394876 6.411514 42 H 11.925692 12.922291 12.749784 11.539437 10.419771 43 H 11.064789 12.224686 12.326940 11.277440 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425955 6.527299 6.827122 6.108559 4.918108 46 H 6.441718 7.429043 7.308092 6.150818 4.920391 47 H 6.779222 7.935565 8.090674 7.125547 5.813448 48 H 7.832419 8.935364 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166488 3.691056 4.104803 4.099193 3.622103 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.145999 10.516514 11.167016 10.526914 38 H 10.057746 10.632964 12.018660 12.853053 12.391349 39 H 8.148510 8.179880 9.462091 10.598642 10.582428 40 H 5.896218 6.121875 7.460159 8.471812 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117916 4.162705 0.000000 34 H 4.435404 5.026386 4.977358 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747113 8.548862 5.221554 5.207273 37 H 9.149662 8.385502 9.278769 5.635457 6.817832 38 H 11.045396 9.135762 10.909097 7.025663 8.942895 39 H 9.444213 7.408416 9.509021 5.021431 8.084456 40 H 7.128763 6.481458 7.589320 2.755670 5.630269 41 H 3.369568 5.286250 4.249562 3.171777 4.523268 42 H 3.390737 7.995267 4.866335 6.933455 6.065733 43 H 2.136404 8.009651 4.124306 6.557336 4.577999 44 H 2.810310 5.155505 2.679642 3.643636 2.559923 45 H 4.108171 4.599317 3.788106 2.557234 3.021672 46 H 4.247583 7.421939 6.262559 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888859 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331110 5.431299 42 H 11.095783 12.250108 13.924514 11.573572 9.489888 43 H 9.732361 11.175765 13.144307 11.547110 9.237940 44 H 6.033363 7.108795 9.063421 8.307996 6.114546 45 H 4.831133 5.527614 7.345634 6.680167 4.606849 46 H 5.808383 6.877571 8.454211 6.377348 4.041413 47 H 5.372543 6.965285 8.864657 7.544046 5.156748 48 H 6.703196 8.112408 9.924596 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189461586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000077 0.000000372 0.000000138 2 9 0.000000315 0.000000898 0.000000521 3 9 -0.000000115 0.000000582 0.000000014 4 8 -0.000000064 0.000000005 -0.000000031 5 7 0.000000579 -0.000000080 0.000000597 6 7 0.000000344 -0.000000337 0.000000166 7 7 0.000000878 -0.000000168 0.000000555 8 7 -0.000000131 -0.000000053 -0.000000102 9 7 -0.000000468 -0.000001783 -0.000000980 10 6 0.000000597 -0.000000639 0.000000573 11 6 0.000000378 -0.000000213 0.000000555 12 6 0.000000439 0.000000257 0.000000350 13 6 0.000000046 0.000000325 0.000000144 14 6 -0.000000099 0.000000462 0.000000011 15 6 -0.000000396 0.000000715 -0.000000157 16 6 -0.000000072 0.000000281 0.000000051 17 6 -0.000000059 0.000000012 -0.000000104 18 6 -0.000000109 -0.000000180 -0.000000241 19 6 -0.000000218 -0.000001617 -0.000000669 20 6 -0.000000232 -0.000000531 -0.000000414 21 6 -0.000000172 -0.000000719 -0.000000426 22 6 -0.000000360 -0.000001019 -0.000000457 23 6 -0.000000351 -0.000001179 -0.000000711 24 6 -0.000000365 -0.000000959 -0.000000804 25 6 -0.000000421 -0.000000607 -0.000000534 26 6 0.000000056 0.000000536 0.000000173 27 6 -0.000000075 0.000000453 0.000000129 28 6 -0.000000074 0.000000694 0.000000157 29 6 0.000000085 0.000000955 0.000000335 30 6 0.000000151 0.000001036 0.000000542 31 6 0.000000162 0.000000813 0.000000399 32 1 0.000000690 -0.000000778 0.000000401 33 1 0.000000668 0.000000292 0.000000676 34 1 -0.000000093 -0.000000079 -0.000000138 35 1 0.000000017 0.000000717 0.000000221 36 1 -0.000000103 -0.000000053 -0.000000105 37 1 -0.000000040 -0.000000683 -0.000000227 38 1 -0.000000162 -0.000001242 -0.000000483 39 1 -0.000000452 -0.000001081 -0.000000785 40 1 -0.000000356 -0.000000501 -0.000000487 41 1 -0.000000152 0.000000242 -0.000000060 42 1 0.000000072 0.000001128 0.000000389 43 1 0.000000268 0.000001266 0.000000622 44 1 0.000000444 0.000000335 0.000000557 45 1 0.000000327 -0.000000007 0.000000274 46 1 -0.000000461 0.000000478 -0.000000306 47 1 -0.000000467 0.000000804 -0.000000218 48 1 -0.000000371 0.000000850 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000530 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 0.000000048 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= -9.55D-12 DEPred=-8.96D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00251 0.00309 0.00396 0.00509 Eigenvalues --- 0.00796 0.00934 0.01244 0.01407 0.01628 Eigenvalues --- 0.01795 0.01911 0.02039 0.02067 0.02070 Eigenvalues --- 0.02128 0.02137 0.02160 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02211 0.02224 0.02230 Eigenvalues --- 0.02237 0.02255 0.02269 0.02299 0.02411 Eigenvalues --- 0.02463 0.02488 0.03091 0.04555 0.04652 Eigenvalues --- 0.04838 0.05074 0.05471 0.05549 0.05576 Eigenvalues --- 0.05808 0.05944 0.06091 0.06694 0.07155 Eigenvalues --- 0.07384 0.08492 0.08589 0.09814 0.12581 Eigenvalues --- 0.15056 0.15489 0.15801 0.15857 0.15947 Eigenvalues --- 0.15996 0.16001 0.16001 0.16006 0.16019 Eigenvalues --- 0.16022 0.16107 0.16153 0.16886 0.18348 Eigenvalues --- 0.18957 0.19230 0.20666 0.21973 0.22059 Eigenvalues --- 0.22133 0.22835 0.22965 0.23348 0.23768 Eigenvalues --- 0.24018 0.24599 0.24660 0.24795 0.24958 Eigenvalues --- 0.25075 0.25107 0.25809 0.26102 0.26557 Eigenvalues --- 0.27274 0.28231 0.29368 0.29485 0.30959 Eigenvalues --- 0.32134 0.33613 0.34429 0.34483 0.34524 Eigenvalues --- 0.34568 0.34690 0.34808 0.35033 0.35348 Eigenvalues --- 0.35415 0.35446 0.35468 0.35490 0.35540 Eigenvalues --- 0.35690 0.35898 0.35974 0.36381 0.36930 Eigenvalues --- 0.39472 0.40445 0.41227 0.41855 0.42316 Eigenvalues --- 0.42869 0.43791 0.45365 0.45573 0.46594 Eigenvalues --- 0.46790 0.46806 0.46966 0.47542 0.47577 Eigenvalues --- 0.47977 0.48710 0.49443 0.50691 0.51544 Eigenvalues --- 0.52183 0.53649 0.54160 0.56081 0.59252 Eigenvalues --- 0.63561 0.67546 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.47907167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08186305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 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-0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.793163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978175 6.697038 2 9 0 -1.998397 10.815043 2.790373 3 9 0 2.386526 9.352711 -0.045700 4 8 0 1.084103 8.429515 4.475448 5 7 0 1.111887 11.211061 5.092799 6 7 0 2.119615 10.938333 5.949392 7 7 0 2.690789 12.639377 4.570846 8 7 0 -0.488454 7.380332 6.491854 9 7 0 3.765267 4.201932 11.975032 10 6 0 3.039187 11.819597 5.596148 11 6 0 1.470196 12.222785 4.280599 12 6 0 -0.110303 10.438755 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342823 4.378005 15 6 0 -1.367111 7.117285 3.454781 16 6 0 -1.474115 7.894584 5.808755 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981023 4.684202 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110098 6.365443 10.063853 22 6 0 0.820319 5.789927 10.913492 23 6 0 2.016643 5.276178 10.391303 24 6 0 2.266358 5.347919 9.013796 25 6 0 1.326217 5.922824 8.172843 26 6 0 0.068951 9.647074 2.728422 27 6 0 1.185567 9.288432 1.971341 28 6 0 1.298750 9.714390 0.656566 29 6 0 0.333097 10.497235 0.042738 30 6 0 -0.785518 10.862265 0.785312 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993495 11.875785 6.102713 33 1 0 0.819255 12.621129 3.514898 34 1 0 0.904848 7.986693 5.328332 35 1 0 -2.211281 8.976495 4.142139 36 1 0 -2.733583 7.069877 8.959576 37 1 0 -1.020168 6.779448 10.485420 38 1 0 0.631312 5.743098 11.980525 39 1 0 3.191628 4.950957 8.610015 40 1 0 1.514976 5.971765 7.106332 41 1 0 1.959743 8.677228 2.417916 42 1 0 0.455420 10.811349 -0.987689 43 1 0 -1.573383 11.472714 0.357953 44 1 0 -0.940693 11.088956 4.832311 45 1 0 -0.255089 10.114682 6.144214 46 1 0 -0.485823 6.497255 3.634457 47 1 0 -2.261077 6.515260 3.636683 48 1 0 -1.369398 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444980 3.889969 5.610912 2.849367 0.000000 6 N 5.931012 5.191591 6.206977 3.088521 1.350426 7 N 7.631367 5.337297 5.675142 4.507047 2.192134 8 N 2.556132 5.270496 7.409143 2.763986 4.380974 9 N 9.349679 12.700827 13.150264 9.016921 10.175139 10 C 7.212572 5.853097 6.192087 4.070746 2.082826 11 C 6.597626 4.029100 5.271987 3.817844 1.345972 12 C 4.088585 3.016209 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715813 3.809642 5.598239 2.961784 5.058412 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343734 9.527853 4.980220 5.923951 18 C 2.543405 6.357612 8.778618 4.076004 5.343198 19 C 8.189470 11.583981 12.250046 7.982084 9.174994 20 C 3.983144 7.641965 9.476518 4.753338 6.055171 21 C 4.699785 8.733162 10.833280 6.075918 7.048733 22 C 6.074298 9.959016 11.629717 6.963147 7.959533 23 C 6.765145 10.226128 11.210975 6.768346 8.007220 24 C 6.297211 9.317111 9.905920 5.611645 7.147269 25 C 4.981845 7.997365 8.968434 4.473572 6.123566 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666801 28 C 7.594936 4.078694 1.344339 4.034952 4.685627 29 C 7.842459 3.617508 2.352515 4.948575 5.159377 30 C 6.929467 2.343837 3.609875 4.799048 4.719772 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928170 6.837487 4.794718 3.124972 33 H 6.782711 3.424332 5.081019 4.308414 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291910 6.230519 3.357058 4.115882 36 H 2.449027 7.254366 10.607631 6.044067 6.847555 37 H 4.424020 8.743952 11.363614 6.578027 7.298302 38 H 6.770949 10.821224 12.678335 7.984237 8.807403 39 H 7.122509 9.756644 9.743974 5.799713 7.475630 40 H 4.925975 7.377576 7.958766 3.625981 5.627346 41 H 6.561606 4.513961 2.589947 2.249787 3.780763 42 H 8.875955 4.504996 2.596948 5.992849 6.128870 43 H 7.371091 2.555355 4.509793 5.768628 5.449578 44 H 4.153651 2.315875 6.154666 3.361514 2.072642 45 H 3.494997 3.844200 6.773017 2.723601 2.043561 46 H 4.209497 4.652274 5.472438 2.627844 5.186464 47 H 3.464345 4.390145 6.573529 3.944379 5.962189 48 H 4.611208 3.469284 4.882158 3.363075 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444734 6.438588 0.000000 9 N 9.186708 11.276832 7.632929 0.000000 10 C 1.321749 1.358184 5.740524 9.962237 0.000000 11 C 2.203732 1.321983 5.672329 11.349261 2.086855 12 C 2.433711 3.603048 3.376435 10.050673 3.472778 13 C 3.299763 4.420367 2.971711 10.014504 4.295688 14 C 4.610607 5.902653 2.477978 10.052249 5.731834 15 C 5.742887 6.943029 3.172546 10.365099 6.790630 16 C 4.711591 6.433655 1.304840 8.894368 5.985050 17 C 6.028377 8.039329 2.306679 7.760711 7.344408 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400522 6.487083 1.163107 9.112889 20 C 5.632503 7.872628 2.462875 5.393383 6.856305 21 C 6.543067 8.796609 3.732603 4.832374 7.721799 22 C 7.268875 9.520650 4.877822 3.510173 8.339930 23 C 7.197303 9.410042 5.090056 2.592275 8.176517 24 C 6.376898 8.548995 4.252044 3.511258 7.359361 25 C 5.543333 7.742643 2.871077 4.833950 6.659245 26 C 4.030784 4.384340 4.428572 11.349543 4.665406 27 C 4.406757 4.500217 5.184422 11.515258 4.793947 28 C 5.494166 5.080837 6.533951 12.828818 5.644510 29 C 6.186661 5.536357 7.209794 13.920857 6.317589 30 C 5.925648 5.438116 6.691542 13.794184 6.220048 31 C 4.916591 4.881701 5.366661 12.575043 5.443492 32 H 2.100893 2.150984 6.359906 9.665621 1.081882 33 H 3.232568 2.148952 6.167522 12.293727 3.146768 34 H 3.251700 5.040917 1.913831 8.166090 4.395257 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897803 8.927715 3.350617 7.717067 8.197399 37 H 6.908698 9.115490 4.073370 5.635860 8.110884 38 H 8.098153 10.329737 5.836088 3.492406 9.136847 39 H 6.639036 8.699283 4.891981 3.494773 7.502323 40 H 5.135260 7.229680 2.524951 5.648040 6.229046 41 H 4.196364 4.568168 4.926721 10.706384 4.597917 42 H 7.135038 6.263854 8.282895 14.922185 7.144181 43 H 6.722201 6.106778 7.453148 14.707889 6.988192 44 H 3.261294 3.957250 4.088093 10.981604 4.117854 45 H 2.521026 4.186617 2.766223 9.226176 3.749582 46 H 5.645388 6.978062 2.990744 9.638748 6.678417 47 H 6.640983 7.930853 3.470237 10.544969 7.750373 48 H 6.088573 6.954190 4.179706 11.327557 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389955 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969501 2.522786 1.504290 2.481298 17 C 7.213450 4.789401 4.818327 3.915602 4.672952 18 C 6.677299 4.387648 4.271202 3.671005 4.347085 19 C 10.386740 8.973218 8.930556 8.920801 9.263592 20 C 7.394470 5.368953 5.284210 4.933881 5.478598 21 C 8.381635 6.411741 6.529600 6.146632 6.769430 22 C 9.262789 7.492147 7.596463 7.344972 7.885372 23 C 9.267937 7.684054 7.631082 7.543970 7.934406 24 C 8.384558 6.840127 6.599856 6.599406 6.872801 25 C 7.406740 5.641326 5.344378 5.237344 5.562451 26 C 3.317684 2.518222 1.524997 2.537944 2.998284 27 C 3.744879 3.587160 2.534395 3.622872 3.664783 28 C 4.410789 4.728963 3.809607 4.770379 4.656369 29 C 4.714868 5.089184 4.354289 5.125956 5.094782 30 C 4.376790 4.399717 3.851667 4.424464 4.635643 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635527 7.641398 33 H 1.081064 2.859775 3.596343 4.874730 5.922509 34 H 4.400209 2.662676 1.923720 2.474488 3.070482 35 H 4.910280 2.737406 2.169003 1.093445 2.154471 36 H 8.131239 5.747433 5.877629 4.951776 5.672060 37 H 8.621579 6.564261 6.821455 6.313060 7.047296 38 H 10.098462 8.353002 8.558086 8.275881 8.863995 39 H 8.636357 7.297477 6.941200 7.075222 7.214674 40 H 6.860177 5.154801 4.628373 4.613562 4.790874 41 H 4.034876 3.827193 2.725648 3.862783 3.817914 42 H 5.547683 6.137419 5.438167 6.176641 6.058322 43 H 5.021268 5.080635 4.701048 5.099616 5.348145 44 H 2.720723 1.091175 2.189484 2.813677 4.225352 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084834 4.226140 2.787406 2.170061 1.092424 47 H 6.849297 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722782 3.028854 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161563 3.763963 2.486815 3.718795 1.402515 26 C 3.865324 6.248110 5.757351 10.294213 6.764967 27 C 4.872624 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223350 7.968250 12.734350 9.098616 31 C 4.533759 6.861612 6.616154 11.494364 7.770746 32 H 6.769870 7.943543 7.060140 8.909857 7.156908 33 H 5.732501 7.626461 7.224903 11.301357 8.089865 34 H 2.428736 4.179007 3.163878 7.102971 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675918 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888937 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785505 8.671500 13.629897 9.876670 44 H 3.382603 5.142287 5.011119 9.887908 6.132724 45 H 2.554877 3.925609 3.539299 8.134950 4.485706 46 H 2.767096 4.797412 4.188655 8.574385 5.084867 47 H 2.690676 4.482414 4.395242 9.434635 5.581536 48 H 3.436327 5.707071 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038017 9.079510 9.034267 7.925734 6.715093 27 C 8.701227 9.609110 9.364007 8.141985 7.057317 28 C 10.084510 10.992489 10.722788 9.478693 8.418500 29 C 10.848542 11.856197 11.712666 10.522967 9.381371 30 C 10.332905 11.440601 11.459997 10.364840 9.134173 31 C 8.979214 10.110800 10.191785 9.149160 7.886779 32 H 7.930572 8.381545 8.115094 7.353261 6.843796 33 H 9.104181 10.069980 10.132472 9.232095 8.174396 34 H 5.107222 6.002244 5.849500 4.732809 3.539540 35 H 6.804356 8.074406 8.403555 7.546447 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291463 37 H 1.085055 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251602 9.044866 8.668637 7.394859 6.411495 42 H 11.925706 12.922304 12.749784 11.539422 10.419755 43 H 11.064806 12.224700 12.326941 11.277427 10.014064 44 H 7.097218 8.256006 8.569517 7.792914 6.556444 45 H 5.425992 6.527328 6.827126 6.108537 4.918083 46 H 6.441713 7.429041 7.308100 6.150833 4.920407 47 H 6.779208 7.935556 8.090680 7.125566 5.813468 48 H 7.832417 8.935364 8.935491 7.822530 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635161 5.625574 6.449325 7.212642 7.220868 33 H 3.166466 3.691020 4.104767 4.099168 3.622091 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043296 5.001402 5.058814 4.105754 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341491 9.146026 10.516540 11.167044 10.526944 38 H 10.057768 10.632984 12.018681 12.853074 12.391371 39 H 8.148483 8.179851 9.462063 10.598615 10.582402 40 H 5.896184 6.121840 7.460126 8.471781 8.316523 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653788 4.733127 5.437915 5.221184 47 H 4.007771 4.726859 5.638075 5.958381 5.404076 48 H 2.666549 3.192116 3.927096 4.233652 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481671 0.000000 33 H 3.117907 4.162706 0.000000 34 H 4.435404 5.026375 4.977336 0.000000 35 H 2.834333 7.123832 4.781312 3.478077 0.000000 36 H 7.859567 8.747113 8.548893 5.221557 5.207273 37 H 9.149692 8.385558 9.278841 5.635484 6.817842 38 H 11.045418 9.135798 10.909147 7.025682 8.942902 39 H 9.444187 7.408292 9.508939 5.021404 8.084448 40 H 7.128734 6.481339 7.589234 2.755626 5.630261 41 H 3.369568 5.286269 4.249523 3.171776 4.523267 42 H 3.390737 7.995298 4.866310 6.933455 6.065734 43 H 2.136404 8.009673 4.124304 6.557336 4.578001 44 H 2.810308 5.155505 2.679654 3.643638 2.559927 45 H 4.108168 4.599312 3.788112 2.557236 3.021666 46 H 4.247580 7.421938 6.262537 2.649831 3.062936 47 H 4.427273 8.598616 6.839950 3.879416 2.513094 48 H 3.063716 7.888865 5.746266 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312647 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302392 4.959814 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807159 10.090458 7.331079 5.431261 42 H 11.095784 12.250135 13.924536 11.573545 9.489858 43 H 9.732367 11.175795 13.144329 11.547086 9.237913 44 H 6.033388 7.108855 9.063464 8.307958 6.114502 45 H 4.831152 5.527676 7.345678 6.680127 4.606796 46 H 5.808374 6.877561 8.454206 6.377371 4.041441 47 H 5.372527 6.965260 8.864641 7.544075 5.156785 48 H 6.703187 8.112402 9.924594 8.087636 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494717 6.392307 6.055863 4.767125 4.408844 47 H 4.896408 6.871721 5.983256 4.908323 4.823644 48 H 3.556899 5.129985 4.541113 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190997116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000026 -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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000033 0.000000378 0.000000102 2 9 0.000000239 0.000000912 0.000000534 3 9 -0.000000175 0.000000626 0.000000030 4 8 -0.000000006 0.000000058 -0.000000344 5 7 0.000000339 -0.000000054 0.000000239 6 7 0.000000702 -0.000000480 0.000000617 7 7 0.000000507 -0.000000400 0.000000591 8 7 -0.000000313 0.000000076 -0.000000307 9 7 -0.000000521 -0.000001744 -0.000001033 10 6 0.000000585 -0.000000493 0.000000273 11 6 0.000000875 0.000000243 0.000000721 12 6 0.000000299 -0.000000077 0.000000325 13 6 0.000000085 0.000000451 0.000000128 14 6 -0.000000068 0.000000426 0.000000109 15 6 -0.000000355 0.000000642 -0.000000115 16 6 0.000000029 0.000000204 -0.000000082 17 6 -0.000000139 0.000000079 -0.000000136 18 6 -0.000000170 -0.000000284 -0.000000009 19 6 -0.000000323 -0.000001580 -0.000000751 20 6 -0.000000177 -0.000000523 -0.000000304 21 6 -0.000000133 -0.000000749 -0.000000416 22 6 -0.000000064 -0.000001086 -0.000000601 23 6 -0.000000453 -0.000001126 -0.000000670 24 6 -0.000000485 -0.000000975 -0.000000656 25 6 -0.000000264 -0.000000707 -0.000000454 26 6 0.000000105 0.000000513 0.000000272 27 6 0.000000019 0.000000447 0.000000028 28 6 -0.000000092 0.000000655 0.000000213 29 6 0.000000113 0.000000986 0.000000341 30 6 0.000000220 0.000001029 0.000000416 31 6 0.000000092 0.000000875 0.000000382 32 1 0.000000617 -0.000000792 0.000000376 33 1 0.000000647 0.000000231 0.000000725 34 1 -0.000000177 -0.000000163 0.000000140 35 1 0.000000008 0.000000750 0.000000215 36 1 -0.000000033 -0.000000071 -0.000000059 37 1 -0.000000056 -0.000000603 -0.000000223 38 1 -0.000000139 -0.000001201 -0.000000511 39 1 -0.000000501 -0.000001114 -0.000000776 40 1 -0.000000403 -0.000000536 -0.000000555 41 1 -0.000000139 0.000000250 -0.000000057 42 1 0.000000070 0.000001110 0.000000425 43 1 0.000000254 0.000001257 0.000000638 44 1 0.000000432 0.000000374 0.000000459 45 1 0.000000325 0.000000019 0.000000401 46 1 -0.000000488 0.000000496 -0.000000325 47 1 -0.000000485 0.000000797 -0.000000218 48 1 -0.000000370 0.000000879 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000057 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= 3.18D-11 DEPred=-1.79D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00299 0.00396 0.00454 Eigenvalues --- 0.00805 0.00945 0.01269 0.01399 0.01630 Eigenvalues --- 0.01795 0.01912 0.02042 0.02067 0.02072 Eigenvalues --- 0.02128 0.02139 0.02160 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02211 0.02225 0.02230 Eigenvalues --- 0.02238 0.02255 0.02269 0.02301 0.02412 Eigenvalues --- 0.02464 0.02490 0.03100 0.04569 0.04648 Eigenvalues --- 0.04875 0.05079 0.05465 0.05551 0.05581 Eigenvalues --- 0.05746 0.05998 0.06102 0.06695 0.07151 Eigenvalues --- 0.07381 0.08497 0.08595 0.09842 0.12574 Eigenvalues --- 0.15032 0.15460 0.15836 0.15871 0.15948 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16018 Eigenvalues --- 0.16022 0.16115 0.16141 0.16864 0.18461 Eigenvalues --- 0.19003 0.19225 0.20685 0.21992 0.22057 Eigenvalues --- 0.22337 0.22840 0.22959 0.23338 0.23772 Eigenvalues --- 0.24011 0.24627 0.24662 0.24795 0.24957 Eigenvalues --- 0.25070 0.25109 0.25806 0.26138 0.26554 Eigenvalues --- 0.27267 0.28226 0.29371 0.29464 0.30949 Eigenvalues --- 0.32162 0.33597 0.34440 0.34484 0.34532 Eigenvalues --- 0.34601 0.34688 0.34807 0.35020 0.35349 Eigenvalues --- 0.35415 0.35446 0.35468 0.35492 0.35541 Eigenvalues --- 0.35690 0.35896 0.35974 0.36407 0.36926 Eigenvalues --- 0.39507 0.40478 0.41212 0.41852 0.42329 Eigenvalues --- 0.42880 0.43880 0.45365 0.45697 0.46628 Eigenvalues --- 0.46783 0.46803 0.47047 0.47534 0.47579 Eigenvalues --- 0.47978 0.48801 0.49310 0.50812 0.51562 Eigenvalues --- 0.52315 0.53696 0.54162 0.56063 0.59205 Eigenvalues --- 0.63584 0.67614 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.22009753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08813590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.968442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978185 6.697038 2 9 0 -1.998397 10.815031 2.790370 3 9 0 2.386543 9.352730 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119618 10.938337 5.949374 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765255 4.201909 11.975030 10 6 0 3.039173 11.819620 5.596134 11 6 0 1.470159 12.222812 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117274 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684183 11.264260 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110073 6.365493 10.063859 22 6 0 0.820341 5.789972 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266328 5.347854 9.013787 25 6 0 1.326191 5.922766 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333108 10.497242 0.042743 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875812 6.102687 33 1 0 0.819203 12.621161 3.514929 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211277 8.976482 4.142131 36 1 0 -2.733574 7.069896 8.959582 37 1 0 -1.020120 6.779545 10.485429 38 1 0 0.631354 5.743184 11.980537 39 1 0 3.191577 4.950847 8.610002 40 1 0 1.514930 5.971667 7.106319 41 1 0 1.959756 8.677238 2.417922 42 1 0 0.455433 10.811358 -0.987683 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255087 10.114672 6.144217 46 1 0 -0.485808 6.497247 3.634458 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369380 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889963 5.610905 2.849374 0.000000 6 N 5.931009 5.191585 6.206947 3.088516 1.350426 7 N 7.631349 5.337283 5.675147 4.507069 2.192134 8 N 2.556132 5.270496 7.409146 2.763987 4.380983 9 N 9.349677 12.700829 13.150267 9.016923 10.175158 10 C 7.212565 5.853086 6.192064 4.070754 2.082825 11 C 6.597603 4.029089 5.272005 3.817868 1.345972 12 C 4.088567 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250049 7.982086 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733143 10.833267 6.075901 7.048701 22 C 6.074299 9.959001 11.629705 6.963133 7.959510 23 C 6.765144 10.226128 11.210977 6.768347 8.007233 24 C 6.297209 9.317126 9.905939 5.611665 7.147320 25 C 4.981842 7.997379 8.968453 4.473594 6.123617 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609121 1.354766 4.068523 3.687353 3.687192 32 H 7.998003 6.928158 6.837452 4.794723 3.124972 33 H 6.782680 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449029 7.254357 10.607632 6.044063 6.847539 37 H 4.424022 8.743918 11.363588 6.577996 7.298237 38 H 6.770951 10.821201 12.678314 7.984215 8.807359 39 H 7.122506 9.756669 9.744006 5.799747 7.475709 40 H 4.925969 7.377605 7.958802 3.626029 5.627435 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153623 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472448 2.627842 5.186468 47 H 3.464363 4.390144 6.573536 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186736 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433713 3.603048 3.376434 10.050676 3.472779 13 C 3.299757 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742884 6.943038 3.172542 10.365091 6.790632 16 C 4.711598 6.433659 1.304840 8.894367 5.985058 17 C 6.028378 8.039317 2.306679 7.760709 7.344407 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632518 7.872644 2.462875 5.393382 6.856325 21 C 6.543043 8.796581 3.732599 4.832374 7.721776 22 C 7.268859 9.520633 4.877819 3.510173 8.339918 23 C 7.197327 9.410075 5.090055 2.592275 8.176553 24 C 6.376963 8.549074 4.252047 3.511258 7.359443 25 C 5.543398 7.742717 2.871081 4.833950 6.659323 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793932 28 C 5.494140 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220027 31 C 4.916578 4.881692 5.366661 12.575045 5.443477 32 H 2.100892 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251705 5.040940 1.913832 8.166092 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908640 9.115419 4.073362 5.635861 8.110822 38 H 8.098115 10.329692 5.836083 3.492405 9.136808 39 H 6.639132 8.699404 4.891986 3.494772 7.502444 40 H 5.135366 7.229800 2.524959 5.648040 6.229168 41 H 4.196340 4.568183 4.926724 10.706387 4.597905 42 H 7.135012 6.263844 8.282896 14.922188 7.144155 43 H 6.722185 6.106760 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749585 46 H 5.645384 6.978079 2.990738 9.638737 6.678422 47 H 6.640983 7.930861 3.470233 10.544961 7.750377 48 H 6.088565 6.954196 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381601 6.411707 6.529581 6.146627 6.769434 22 C 9.262766 7.492120 7.596448 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384621 6.840154 6.599873 6.599409 6.872788 25 C 7.406800 5.641355 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376787 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635531 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922524 34 H 4.400231 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672069 37 H 8.621507 6.564202 6.821422 6.313049 7.047306 38 H 10.098415 8.352960 8.558062 8.275874 8.864001 39 H 8.636455 7.297524 6.941230 7.075228 7.214656 40 H 6.860279 5.154859 4.628412 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734352 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943549 7.060157 8.909908 7.156935 33 H 5.732497 7.626435 7.224897 11.301379 8.089867 34 H 2.428736 4.179004 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729839 4.583251 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142262 5.011103 9.887906 6.132713 45 H 2.554875 3.925591 3.539288 8.134949 4.485698 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395246 9.434627 5.581536 48 H 3.436327 5.707078 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034268 7.925751 6.715111 27 C 8.701212 9.609097 9.364008 8.142003 7.057336 28 C 10.084495 10.992477 10.722790 9.478711 8.418518 29 C 10.848527 11.856184 11.712668 10.522983 9.381388 30 C 10.332888 11.440587 11.459998 10.364856 9.134189 31 C 8.979197 10.110785 10.191785 9.149176 7.886795 32 H 7.930555 8.381539 8.115139 7.353354 6.843883 33 H 9.104143 10.069953 10.132488 9.232151 8.174449 34 H 5.107207 6.002231 5.849500 4.732826 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044854 8.668640 7.394878 6.411516 42 H 11.925691 12.922290 12.749785 11.539438 10.419772 43 H 11.064788 12.224685 12.326941 11.277441 10.014079 44 H 7.097179 8.255975 8.569512 7.792935 6.556466 45 H 5.425953 6.527297 6.827123 6.108561 4.918110 46 H 6.441718 7.429043 7.308091 6.150816 4.920389 47 H 6.779223 7.935566 8.090674 7.125546 5.813447 48 H 7.832419 8.935364 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104806 4.099195 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313671 9.601724 10.033008 9.219309 37 H 8.341460 9.145997 10.516512 11.167014 10.526912 38 H 10.057745 10.632963 12.018659 12.853052 12.391348 39 H 8.148513 8.179883 9.462094 10.598645 10.582431 40 H 5.896221 6.121878 7.460161 8.471814 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162705 0.000000 34 H 4.435404 5.026389 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747116 8.548860 5.221554 5.207273 37 H 9.149659 8.385501 9.278764 5.635456 6.817831 38 H 11.045395 9.135764 10.909096 7.025663 8.942895 39 H 9.444215 7.408429 9.509030 5.021433 8.084456 40 H 7.128766 6.481470 7.589327 2.755674 5.630270 41 H 3.369568 5.286249 4.249566 3.171777 4.523269 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124304 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649826 3.062937 47 H 4.427274 8.598619 6.839959 3.879413 2.513093 48 H 3.063720 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807132 10.090437 7.331114 5.431303 42 H 11.095783 12.250106 13.924513 11.573575 9.489890 43 H 9.732361 11.175763 13.144306 11.547113 9.237942 44 H 6.033360 7.108790 9.063418 8.307999 6.114550 45 H 4.831132 5.527610 7.345632 6.680170 4.606853 46 H 5.808383 6.877571 8.454211 6.377346 4.041411 47 H 5.372544 6.965286 8.864658 7.544044 5.156745 48 H 6.703196 8.112408 9.924597 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772105 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188620968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000027 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3149 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000002 0.000000336 0.000000197 2 9 0.000000330 0.000000888 0.000000516 3 9 -0.000000104 0.000000578 0.000000011 4 8 -0.000000029 -0.000000027 -0.000000036 5 7 0.000000393 -0.000000151 0.000000644 6 7 0.000000414 -0.000000367 0.000000228 7 7 0.000000946 -0.000000270 0.000000702 8 7 -0.000000046 -0.000000052 -0.000000209 9 7 -0.000000434 -0.000001806 -0.000000950 10 6 0.000000592 -0.000000473 0.000000397 11 6 0.000000489 -0.000000162 0.000000521 12 6 0.000000457 0.000000248 0.000000314 13 6 0.000000026 0.000000316 0.000000160 14 6 -0.000000093 0.000000409 0.000000026 15 6 -0.000000425 0.000000750 -0.000000146 16 6 -0.000000173 0.000000320 0.000000053 17 6 -0.000000133 0.000000057 -0.000000153 18 6 -0.000000168 -0.000000193 -0.000000137 19 6 -0.000000402 -0.000001495 -0.000000836 20 6 -0.000000212 -0.000000528 -0.000000446 21 6 -0.000000188 -0.000000723 -0.000000364 22 6 -0.000000267 -0.000001060 -0.000000481 23 6 -0.000000253 -0.000001245 -0.000000626 24 6 -0.000000363 -0.000000977 -0.000000682 25 6 -0.000000381 -0.000000612 -0.000000565 26 6 0.000000052 0.000000544 0.000000149 27 6 -0.000000046 0.000000435 0.000000118 28 6 -0.000000112 0.000000727 0.000000133 29 6 0.000000103 0.000000940 0.000000345 30 6 0.000000158 0.000001024 0.000000570 31 6 0.000000120 0.000000846 0.000000360 32 1 0.000000649 -0.000000801 0.000000400 33 1 0.000000625 0.000000315 0.000000655 34 1 -0.000000097 -0.000000081 -0.000000115 35 1 0.000000036 0.000000731 0.000000221 36 1 -0.000000105 -0.000000052 -0.000000113 37 1 -0.000000036 -0.000000677 -0.000000231 38 1 -0.000000172 -0.000001222 -0.000000505 39 1 -0.000000479 -0.000001079 -0.000000799 40 1 -0.000000360 -0.000000511 -0.000000498 41 1 -0.000000159 0.000000242 -0.000000046 42 1 0.000000072 0.000001129 0.000000392 43 1 0.000000268 0.000001266 0.000000620 44 1 0.000000446 0.000000345 0.000000570 45 1 0.000000328 -0.000000004 0.000000285 46 1 -0.000000445 0.000000477 -0.000000303 47 1 -0.000000454 0.000000802 -0.000000227 48 1 -0.000000368 0.000000843 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000529 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 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= -5.09D-11 DEPred=-1.97D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00254 0.00307 0.00396 0.00492 Eigenvalues --- 0.00799 0.00939 0.01251 0.01409 0.01629 Eigenvalues --- 0.01796 0.01912 0.02040 0.02067 0.02071 Eigenvalues --- 0.02128 0.02139 0.02159 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02211 0.02225 0.02230 Eigenvalues --- 0.02237 0.02255 0.02269 0.02300 0.02411 Eigenvalues --- 0.02463 0.02489 0.03094 0.04558 0.04651 Eigenvalues --- 0.04850 0.05076 0.05468 0.05550 0.05577 Eigenvalues --- 0.05787 0.05963 0.06097 0.06693 0.07157 Eigenvalues --- 0.07382 0.08492 0.08592 0.09827 0.12575 Eigenvalues --- 0.15040 0.15489 0.15806 0.15858 0.15947 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16018 Eigenvalues --- 0.16022 0.16113 0.16148 0.16878 0.18399 Eigenvalues --- 0.18972 0.19227 0.20642 0.21989 0.22061 Eigenvalues --- 0.22172 0.22822 0.22965 0.23345 0.23765 Eigenvalues --- 0.24014 0.24598 0.24663 0.24793 0.24960 Eigenvalues --- 0.25072 0.25106 0.25810 0.26133 0.26526 Eigenvalues --- 0.27268 0.28252 0.29379 0.29497 0.30966 Eigenvalues --- 0.32133 0.33602 0.34430 0.34482 0.34526 Eigenvalues --- 0.34573 0.34687 0.34807 0.35029 0.35349 Eigenvalues --- 0.35416 0.35445 0.35469 0.35491 0.35544 Eigenvalues --- 0.35689 0.35903 0.35975 0.36390 0.36904 Eigenvalues --- 0.39507 0.40456 0.41181 0.41859 0.42322 Eigenvalues --- 0.42860 0.43813 0.45362 0.45604 0.46619 Eigenvalues --- 0.46781 0.46797 0.46964 0.47538 0.47594 Eigenvalues --- 0.47978 0.48804 0.49316 0.50712 0.51527 Eigenvalues --- 0.52195 0.53672 0.54146 0.56092 0.59231 Eigenvalues --- 0.63628 0.67558 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.75621022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08745025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 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3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 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0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.164657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697037 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352717 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111884 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949389 7 7 0 2.690781 12.639383 4.570850 8 7 0 -0.488455 7.380329 6.491853 9 7 0 3.765266 4.201931 11.975032 10 6 0 3.039184 11.819599 5.596147 11 6 0 1.470188 12.222790 4.280604 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277735 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684201 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820325 5.789940 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266351 5.347904 9.013793 25 6 0 1.326211 5.922810 8.172840 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185569 9.288434 1.971342 28 6 0 1.298753 9.714393 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875787 6.102709 33 1 0 0.819245 12.621136 3.514907 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976492 4.142137 36 1 0 -2.733581 7.069880 8.959577 37 1 0 -1.020156 6.779473 10.485422 38 1 0 0.631323 5.743122 11.980528 39 1 0 3.191616 4.950931 8.610011 40 1 0 1.514964 5.971741 7.106328 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832311 45 1 0 -0.255090 10.114679 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636680 48 1 0 -1.369395 7.424943 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794723 0.000000 5 N 5.444977 3.889968 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206969 3.088519 1.350426 7 N 7.631363 5.337296 5.675143 4.507052 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150263 9.016920 10.175139 10 C 7.212570 5.853096 6.192081 4.070748 2.082826 11 C 6.597621 4.029099 5.271991 3.817849 1.345972 12 C 4.088581 3.016210 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848144 15 C 3.715816 3.809641 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.174993 20 C 3.983144 7.641963 9.476518 4.753337 6.055170 21 C 4.699786 8.733157 10.833276 6.075913 7.048722 22 C 6.074299 9.959011 11.629713 6.963142 7.959524 23 C 6.765145 10.226127 11.210974 6.768345 8.007219 24 C 6.297211 9.317114 9.905924 5.611649 7.147278 25 C 4.981844 7.997368 8.968439 4.473576 6.123575 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837478 4.794719 3.124972 33 H 6.782705 3.424331 5.081029 4.308421 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239583 35 H 2.844741 2.291908 6.230519 3.357058 4.115882 36 H 2.449027 7.254364 10.607632 6.044066 6.847550 37 H 4.424021 8.743943 11.363607 6.578019 7.298283 38 H 6.770949 10.821217 12.678329 7.984231 8.807389 39 H 7.122508 9.756649 9.743981 5.799720 7.475646 40 H 4.925973 7.377583 7.958775 3.625992 5.627366 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153646 2.315875 6.154666 3.361514 2.072642 45 H 3.494993 3.844202 6.773017 2.723602 2.043562 46 H 4.209499 4.652273 5.472441 2.627843 5.186464 47 H 3.464349 4.390144 6.573532 3.944379 5.962189 48 H 4.611210 3.469283 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276836 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086855 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943031 3.172545 10.365098 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028376 8.039325 2.306679 7.760711 7.344406 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632503 7.872629 2.462875 5.393382 6.856306 21 C 6.543057 8.796598 3.732602 4.832374 7.721788 22 C 7.268866 9.520641 4.877821 3.510173 8.339921 23 C 7.197304 9.410044 5.090056 2.592275 8.176520 24 C 6.376909 8.549009 4.252045 3.511258 7.359376 25 C 5.543345 7.742657 2.871078 4.833950 6.659260 26 C 4.030781 4.384341 4.428572 11.349542 4.665403 27 C 4.406751 4.500218 5.184422 11.515257 4.793943 28 C 5.494160 5.080837 6.533951 12.828817 5.644504 29 C 6.186656 5.536355 7.209795 13.920856 6.317583 30 C 5.925645 5.438114 6.691542 13.794183 6.220044 31 C 4.916589 4.881700 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359908 9.665626 1.081882 33 H 3.232569 2.148953 6.167524 12.293728 3.146768 34 H 3.251700 5.040921 1.913831 8.166089 4.395259 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927709 3.350617 7.717067 8.197396 37 H 6.908680 9.115469 4.073368 5.635860 8.110864 38 H 8.098138 10.329720 5.836086 3.492406 9.136831 39 H 6.639055 8.699308 4.891982 3.494773 7.502347 40 H 5.135283 7.229706 2.524953 5.648040 6.229072 41 H 4.196358 4.568170 4.926722 10.706383 4.597913 42 H 7.135032 6.263852 8.282895 14.922184 7.144176 43 H 6.722199 6.106775 7.453148 14.707888 6.988188 44 H 3.261295 3.957248 4.088091 10.981602 4.117854 45 H 2.521028 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978065 2.990743 9.638747 6.678417 47 H 6.640982 7.930855 3.470236 10.544969 7.750374 48 H 6.088571 6.954191 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213446 4.789397 4.818325 3.915602 4.672954 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386741 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368951 5.284209 4.933881 5.478599 21 C 8.381624 6.411731 6.529594 6.146631 6.769432 22 C 9.262780 7.492139 7.596459 7.344970 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384570 6.840132 6.599860 6.599407 6.872799 25 C 7.406752 5.641332 5.344382 5.237344 5.562449 26 C 3.317687 2.518222 1.524997 2.537944 2.998285 27 C 3.744882 3.587160 2.534395 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635644 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596347 4.874732 5.922513 34 H 4.400214 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131232 5.747429 5.877627 4.951776 5.672062 37 H 8.621559 6.564245 6.821447 6.313057 7.047299 38 H 10.098446 8.352990 8.558079 8.275879 8.863997 39 H 8.636377 7.297487 6.941206 7.075224 7.214671 40 H 6.860200 5.154814 4.628382 4.613564 4.790869 41 H 4.034880 3.827192 2.725648 3.862784 3.817916 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720722 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787406 2.170061 1.092424 47 H 6.849298 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861611 6.616153 11.494363 7.770745 32 H 6.769871 7.943543 7.060141 8.909861 7.156910 33 H 5.732500 7.626454 7.224901 11.301358 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634026 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785504 8.671499 13.629896 9.876669 44 H 3.382601 5.142282 5.011115 9.887905 6.132721 45 H 2.554876 3.925604 3.539296 8.134948 4.485703 46 H 2.767096 4.797415 4.188656 8.574384 5.084867 47 H 2.690677 4.482418 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034266 7.925737 6.715097 27 C 8.701223 9.609106 9.364006 8.141988 7.057321 28 C 10.084506 10.992485 10.722788 9.478696 8.418504 29 C 10.848538 11.856193 11.712666 10.522970 9.381375 30 C 10.332900 11.440596 11.459996 10.364843 9.134176 31 C 8.979209 10.110795 10.191784 9.149163 7.886782 32 H 7.930562 8.381537 8.115098 7.353277 6.843812 33 H 9.104169 10.069971 10.132472 9.232105 8.174407 34 H 5.107218 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668637 7.394863 6.411500 42 H 11.925702 12.922299 12.749783 11.539425 10.419759 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097207 8.255997 8.569514 7.792918 6.556449 45 H 5.425981 6.527319 6.827124 6.108542 4.918089 46 H 6.441715 7.429043 7.308099 6.150831 4.920404 47 H 6.779213 7.935560 8.090680 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625569 6.449318 7.212635 7.220863 33 H 3.166472 3.691029 4.104776 4.099174 3.622095 34 H 3.196111 3.611470 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391365 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896193 6.121849 7.460134 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324161 3.653790 4.733129 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958382 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026376 4.977341 0.000000 35 H 2.834333 7.123832 4.781311 3.478078 0.000000 36 H 7.859566 8.747112 8.548885 5.221556 5.207273 37 H 9.149683 8.385539 9.278820 5.635476 6.817839 38 H 11.045412 9.135782 10.909130 7.025676 8.942900 39 H 9.444193 7.408319 9.508958 5.021410 8.084450 40 H 7.128741 6.481367 7.589255 2.755637 5.630263 41 H 3.369568 5.286263 4.249532 3.171777 4.523268 42 H 3.390737 7.995291 4.866317 6.933455 6.065734 43 H 2.136404 8.009669 4.124306 6.557336 4.578001 44 H 2.810308 5.155505 2.679651 3.643637 2.559926 45 H 4.108169 4.599313 3.788110 2.557236 3.021667 46 H 4.247580 7.421937 6.262542 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063716 7.888863 5.746270 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302389 4.959814 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331087 5.431271 42 H 11.095784 12.250127 13.924529 11.573552 9.489866 43 H 9.732366 11.175786 13.144322 11.547092 9.237920 44 H 6.033382 7.108839 9.063451 8.307967 6.114513 45 H 4.831147 5.527658 7.345665 6.680137 4.606809 46 H 5.808376 6.877564 8.454208 6.377366 4.041435 47 H 5.372531 6.965267 8.864646 7.544069 5.156776 48 H 6.703189 8.112404 9.924595 8.087634 5.702786 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392309 6.055863 4.767124 4.408843 47 H 4.896410 6.871723 5.983256 4.908322 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191316879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2995 942. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000068 0.000000407 0.000000065 2 9 0.000000254 0.000000913 0.000000527 3 9 -0.000000164 0.000000614 0.000000031 4 8 -0.000000074 0.000000070 -0.000000208 5 7 0.000000544 0.000000052 0.000000279 6 7 0.000000562 -0.000000480 0.000000485 7 7 0.000000494 -0.000000266 0.000000458 8 7 -0.000000260 0.000000016 -0.000000152 9 7 -0.000000465 -0.000001783 -0.000000978 10 6 0.000000590 -0.000000638 0.000000466 11 6 0.000000671 0.000000097 0.000000666 12 6 0.000000332 0.000000023 0.000000352 13 6 0.000000097 0.000000401 0.000000129 14 6 -0.000000076 0.000000457 0.000000082 15 6 -0.000000359 0.000000644 -0.000000140 16 6 -0.000000043 0.000000230 -0.000000056 17 6 -0.000000042 0.000000038 -0.000000121 18 6 -0.000000129 -0.000000262 -0.000000116 19 6 -0.000000377 -0.000001541 -0.000000807 20 6 -0.000000209 -0.000000511 -0.000000353 21 6 -0.000000118 -0.000000742 -0.000000402 22 6 -0.000000123 -0.000001067 -0.000000562 23 6 -0.000000408 -0.000001146 -0.000000678 24 6 -0.000000467 -0.000000977 -0.000000677 25 6 -0.000000293 -0.000000705 -0.000000458 26 6 0.000000111 0.000000512 0.000000249 27 6 -0.000000031 0.000000461 0.000000072 28 6 -0.000000058 0.000000651 0.000000197 29 6 0.000000092 0.000000979 0.000000335 30 6 0.000000187 0.000001042 0.000000445 31 6 0.000000140 0.000000842 0.000000405 32 1 0.000000684 -0.000000780 0.000000404 33 1 0.000000699 0.000000225 0.000000761 34 1 -0.000000142 -0.000000123 0.000000002 35 1 0.000000006 0.000000725 0.000000220 36 1 -0.000000061 -0.000000067 -0.000000058 37 1 -0.000000062 -0.000000615 -0.000000227 38 1 -0.000000149 -0.000001206 -0.000000515 39 1 -0.000000500 -0.000001104 -0.000000783 40 1 -0.000000395 -0.000000527 -0.000000531 41 1 -0.000000143 0.000000249 -0.000000064 42 1 0.000000070 0.000001117 0.000000410 43 1 0.000000259 0.000001260 0.000000631 44 1 0.000000443 0.000000347 0.000000494 45 1 0.000000324 0.000000012 0.000000356 46 1 -0.000000487 0.000000489 -0.000000322 47 1 -0.000000482 0.000000797 -0.000000217 48 1 -0.000000372 0.000000868 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000529 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 0.000000038 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= 3.09D-11 DEPred=-1.16D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00264 0.00300 0.00395 0.00455 Eigenvalues --- 0.00805 0.00945 0.01268 0.01402 0.01630 Eigenvalues --- 0.01795 0.01913 0.02042 0.02068 0.02072 Eigenvalues --- 0.02128 0.02140 0.02159 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02211 0.02226 0.02231 Eigenvalues --- 0.02238 0.02255 0.02270 0.02302 0.02413 Eigenvalues --- 0.02464 0.02490 0.03100 0.04569 0.04650 Eigenvalues --- 0.04876 0.05080 0.05464 0.05552 0.05581 Eigenvalues --- 0.05743 0.05997 0.06101 0.06695 0.07152 Eigenvalues --- 0.07380 0.08497 0.08601 0.09847 0.12573 Eigenvalues --- 0.15040 0.15469 0.15834 0.15875 0.15948 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16019 Eigenvalues --- 0.16021 0.16120 0.16142 0.16856 0.18473 Eigenvalues --- 0.19011 0.19223 0.20669 0.21990 0.22058 Eigenvalues --- 0.22312 0.22839 0.22963 0.23335 0.23758 Eigenvalues --- 0.24011 0.24627 0.24662 0.24791 0.24958 Eigenvalues --- 0.25068 0.25108 0.25808 0.26156 0.26542 Eigenvalues --- 0.27265 0.28253 0.29378 0.29478 0.30955 Eigenvalues --- 0.32150 0.33593 0.34442 0.34484 0.34531 Eigenvalues --- 0.34603 0.34686 0.34806 0.35027 0.35350 Eigenvalues --- 0.35416 0.35445 0.35469 0.35491 0.35545 Eigenvalues --- 0.35690 0.35895 0.35974 0.36398 0.36934 Eigenvalues --- 0.39521 0.40492 0.41188 0.41848 0.42328 Eigenvalues --- 0.42881 0.43884 0.45366 0.45705 0.46626 Eigenvalues --- 0.46792 0.46802 0.47067 0.47533 0.47584 Eigenvalues --- 0.47976 0.48765 0.49265 0.50789 0.51557 Eigenvalues --- 0.52295 0.53698 0.54149 0.56069 0.59225 Eigenvalues --- 0.63633 0.67604 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.42015965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08474165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53706 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54683 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59949 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D30 0.92354 0.00000 0.00000 0.00001 0.00001 0.92355 D31 3.03864 0.00000 0.00000 0.00001 0.00001 3.03865 D32 -1.13049 0.00000 0.00000 0.00001 0.00001 -1.13048 D33 3.05285 0.00000 0.00000 0.00001 0.00001 3.05286 D34 -1.11523 0.00000 0.00000 0.00001 0.00001 -1.11522 D35 0.99882 0.00000 0.00000 0.00001 0.00001 0.99883 D36 -1.14330 0.00000 0.00000 0.00001 0.00001 -1.14329 D37 0.97181 -0.00000 0.00000 0.00001 0.00001 0.97181 D38 3.08586 0.00000 0.00000 0.00001 0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D50 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07045 D51 -1.05744 0.00000 0.00000 -0.00000 -0.00000 -1.05744 D52 -2.11046 -0.00000 0.00000 -0.00000 -0.00000 -2.11046 D53 1.04484 -0.00000 0.00000 -0.00000 -0.00000 1.04483 D54 1.00754 -0.00000 0.00000 0.00000 0.00000 1.00754 D55 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D56 -1.09009 0.00000 0.00000 0.00000 0.00000 -1.09009 D57 -1.13224 -0.00000 0.00000 0.00000 0.00000 -1.13224 D58 0.96290 0.00000 0.00000 0.00000 0.00000 0.96290 D59 3.05332 0.00000 0.00000 0.00000 0.00000 3.05332 D60 3.08641 -0.00000 0.00000 0.00000 0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 0.00000 0.00000 -1.10164 D62 0.98877 -0.00000 0.00000 0.00000 0.00000 0.98878 D63 2.36212 -0.00000 0.00000 -0.00001 -0.00001 2.36211 D64 -0.80772 -0.00000 0.00000 -0.00001 -0.00001 -0.80772 D65 -1.77012 -0.00000 0.00000 -0.00001 -0.00001 -1.77013 D66 1.34323 -0.00000 0.00000 -0.00001 -0.00001 1.34322 D67 0.30182 -0.00000 0.00000 -0.00001 -0.00001 0.30181 D68 -2.86802 0.00000 0.00000 -0.00001 -0.00001 -2.86802 D69 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D71 3.10352 0.00000 0.00000 -0.00000 -0.00000 3.10352 D72 -0.02284 -0.00000 0.00000 -0.00000 -0.00000 -0.02284 D73 2.86919 -0.00000 0.00000 -0.00003 -0.00003 2.86916 D74 -0.27374 -0.00000 0.00000 -0.00003 -0.00003 -0.27376 D75 -0.28842 -0.00000 0.00000 -0.00003 -0.00003 -0.28844 D76 2.85185 -0.00000 0.00000 -0.00003 -0.00003 2.85182 D77 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D78 -0.03049 -0.00000 0.00000 -0.00000 -0.00000 -0.03049 D79 -0.01030 0.00000 0.00000 -0.00000 -0.00000 -0.01030 D80 3.11242 -0.00000 0.00000 -0.00000 -0.00000 3.11242 D81 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D82 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D83 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.019734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978185 6.697039 2 9 0 -1.998397 10.815031 2.790370 3 9 0 2.386543 9.352730 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119618 10.938336 5.949374 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765256 4.201910 11.975030 10 6 0 3.039174 11.819619 5.596134 11 6 0 1.470160 12.222811 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684184 11.264259 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789971 10.913497 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266329 5.347856 9.013787 25 6 0 1.326192 5.922767 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333108 10.497242 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875811 6.102686 33 1 0 0.819204 12.621161 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142132 36 1 0 -2.733574 7.069895 8.959582 37 1 0 -1.020121 6.779542 10.485429 38 1 0 0.631353 5.743182 11.980536 39 1 0 3.191578 4.950850 8.610002 40 1 0 1.514931 5.971670 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455433 10.811358 -0.987684 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634458 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889963 5.610906 2.849374 0.000000 6 N 5.931009 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380983 9 N 9.349677 12.700829 13.150267 9.016923 10.175157 10 C 7.212565 5.853087 6.192063 4.070754 2.082825 11 C 6.597604 4.029089 5.272005 3.817867 1.345972 12 C 4.088567 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583982 12.250048 7.982085 9.175010 20 C 3.983144 7.641962 9.476519 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075901 7.048702 22 C 6.074299 9.959002 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210977 6.768347 8.007233 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997379 8.968453 4.473594 6.123616 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837452 4.794722 3.124972 33 H 6.782680 3.424319 5.081063 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044063 6.847539 37 H 4.424022 8.743920 11.363588 6.577997 7.298239 38 H 6.770951 10.821202 12.678315 7.984216 8.807361 39 H 7.122506 9.756669 9.744005 5.799746 7.475707 40 H 4.925970 7.377604 7.958801 3.626028 5.627433 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153623 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573536 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186735 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603048 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742884 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252541 10.400560 6.487083 1.163107 9.112929 20 C 5.632518 7.872644 2.462875 5.393382 6.856325 21 C 6.543044 8.796582 3.732599 4.832374 7.721777 22 C 7.268859 9.520634 4.877819 3.510173 8.339919 23 C 7.197326 9.410074 5.090055 2.592275 8.176552 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543396 7.742716 2.871081 4.833950 6.659321 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494140 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220028 31 C 4.916578 4.881692 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665675 1.081882 33 H 3.232569 2.148952 6.167530 12.293752 3.146768 34 H 3.251704 5.040940 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927698 3.350617 7.717063 8.197395 37 H 6.908642 9.115421 4.073362 5.635861 8.110824 38 H 8.098117 10.329694 5.836083 3.492405 9.136810 39 H 6.639129 8.699401 4.891986 3.494772 7.502441 40 H 5.135363 7.229797 2.524959 5.648040 6.229164 41 H 4.196340 4.568182 4.926724 10.706387 4.597905 42 H 7.135012 6.263844 8.282896 14.922188 7.144155 43 H 6.722186 6.106760 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749585 46 H 5.645384 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930860 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262767 7.492121 7.596449 7.344967 7.885374 23 C 9.267957 7.684054 7.631083 7.543968 7.934400 24 C 8.384619 6.840153 6.599873 6.599408 6.872789 25 C 7.406799 5.641355 5.344397 5.237347 5.562438 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400231 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877622 4.951777 5.672069 37 H 8.621509 6.564203 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636452 7.297523 6.941229 7.075228 7.214656 40 H 6.860276 5.154858 4.628411 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734352 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943549 7.060157 8.909907 7.156935 33 H 5.732497 7.626435 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729838 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521051 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142262 5.011103 9.887906 6.132713 45 H 2.554875 3.925592 3.539289 8.134949 4.485698 46 H 2.767096 4.797420 4.188656 8.574376 5.084863 47 H 2.690678 4.482428 4.395246 9.434627 5.581536 48 H 3.436327 5.707078 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079496 9.034268 7.925750 6.715111 27 C 8.701212 9.609097 9.364008 8.142002 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418517 29 C 10.848527 11.856184 11.712667 10.522983 9.381388 30 C 10.332888 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886795 32 H 7.930556 8.381540 8.115139 7.353352 6.843881 33 H 9.104144 10.069954 10.132488 9.232150 8.174448 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044854 8.668639 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255976 8.569513 7.792934 6.556465 45 H 5.425954 6.527298 6.827123 6.108561 4.918110 46 H 6.441717 7.429043 7.308091 6.150816 4.920390 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832419 8.935364 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691058 4.104806 4.099195 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632963 12.018659 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896220 6.121877 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747116 8.548861 5.221554 5.207273 37 H 9.149661 8.385504 9.278766 5.635457 6.817831 38 H 11.045396 9.135766 10.909097 7.025663 8.942895 39 H 9.444214 7.408426 9.509027 5.021433 8.084456 40 H 7.128765 6.481466 7.589325 2.755673 5.630270 41 H 3.369568 5.286248 4.249565 3.171777 4.523268 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262560 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331113 5.431301 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547112 9.237941 44 H 6.033361 7.108792 9.063419 8.307998 6.114548 45 H 4.831133 5.527612 7.345634 6.680169 4.606851 46 H 5.808383 6.877571 8.454211 6.377347 4.041411 47 H 5.372543 6.965285 8.864658 7.544044 5.156746 48 H 6.703196 8.112408 9.924596 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188752723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2849 2420. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000343 0.000000161 2 9 0.000000322 0.000000893 0.000000526 3 9 -0.000000116 0.000000581 0.000000017 4 8 -0.000000048 -0.000000009 -0.000000032 5 7 0.000000422 -0.000000145 0.000000612 6 7 0.000000400 -0.000000326 0.000000205 7 7 0.000000911 -0.000000213 0.000000615 8 7 -0.000000089 -0.000000041 -0.000000215 9 7 -0.000000397 -0.000001828 -0.000000915 10 6 0.000000585 -0.000000555 0.000000474 11 6 0.000000527 -0.000000178 0.000000581 12 6 0.000000438 0.000000214 0.000000329 13 6 0.000000040 0.000000327 0.000000160 14 6 -0.000000091 0.000000448 0.000000032 15 6 -0.000000401 0.000000726 -0.000000151 16 6 -0.000000149 0.000000307 0.000000039 17 6 -0.000000136 0.000000033 -0.000000117 18 6 -0.000000175 -0.000000168 -0.000000183 19 6 -0.000000662 -0.000001340 -0.000001073 20 6 -0.000000215 -0.000000529 -0.000000432 21 6 -0.000000149 -0.000000760 -0.000000276 22 6 -0.000000076 -0.000001144 -0.000000554 23 6 -0.000000194 -0.000001275 -0.000000564 24 6 -0.000000393 -0.000000994 -0.000000472 25 6 -0.000000298 -0.000000658 -0.000000538 26 6 0.000000049 0.000000532 0.000000171 27 6 -0.000000049 0.000000441 0.000000111 28 6 -0.000000091 0.000000712 0.000000135 29 6 0.000000095 0.000000946 0.000000343 30 6 0.000000158 0.000001030 0.000000547 31 6 0.000000129 0.000000843 0.000000375 32 1 0.000000654 -0.000000785 0.000000389 33 1 0.000000637 0.000000304 0.000000656 34 1 -0.000000093 -0.000000082 -0.000000121 35 1 0.000000028 0.000000726 0.000000220 36 1 -0.000000104 -0.000000055 -0.000000104 37 1 -0.000000065 -0.000000671 -0.000000239 38 1 -0.000000192 -0.000001221 -0.000000550 39 1 -0.000000511 -0.000001044 -0.000000805 40 1 -0.000000367 -0.000000490 -0.000000521 41 1 -0.000000152 0.000000240 -0.000000052 42 1 0.000000072 0.000001128 0.000000395 43 1 0.000000271 0.000001265 0.000000623 44 1 0.000000438 0.000000352 0.000000557 45 1 0.000000327 -0.000000009 0.000000282 46 1 -0.000000458 0.000000479 -0.000000307 47 1 -0.000000464 0.000000801 -0.000000221 48 1 -0.000000370 0.000000849 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000052 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= 1.82D-11 DEPred=-1.02D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00251 0.00309 0.00396 0.00515 Eigenvalues --- 0.00794 0.00935 0.01241 0.01415 0.01629 Eigenvalues --- 0.01796 0.01913 0.02039 0.02067 0.02071 Eigenvalues --- 0.02128 0.02137 0.02158 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02211 0.02226 0.02231 Eigenvalues --- 0.02238 0.02255 0.02270 0.02300 0.02410 Eigenvalues --- 0.02464 0.02489 0.03090 0.04559 0.04653 Eigenvalues --- 0.04845 0.05075 0.05470 0.05549 0.05576 Eigenvalues --- 0.05812 0.05947 0.06099 0.06694 0.07165 Eigenvalues --- 0.07385 0.08488 0.08586 0.09825 0.12580 Eigenvalues --- 0.15066 0.15496 0.15775 0.15859 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16007 0.16019 Eigenvalues --- 0.16022 0.16116 0.16149 0.16873 0.18350 Eigenvalues --- 0.18970 0.19229 0.20682 0.21970 0.22061 Eigenvalues --- 0.22107 0.22808 0.22968 0.23351 0.23763 Eigenvalues --- 0.24013 0.24581 0.24662 0.24792 0.24958 Eigenvalues --- 0.25071 0.25107 0.25812 0.26144 0.26507 Eigenvalues --- 0.27269 0.28275 0.29385 0.29508 0.30970 Eigenvalues --- 0.32147 0.33587 0.34430 0.34481 0.34523 Eigenvalues --- 0.34567 0.34687 0.34807 0.35043 0.35350 Eigenvalues --- 0.35415 0.35442 0.35467 0.35491 0.35549 Eigenvalues --- 0.35690 0.35908 0.35975 0.36380 0.36895 Eigenvalues --- 0.39500 0.40407 0.41143 0.41843 0.42332 Eigenvalues --- 0.42858 0.43809 0.45356 0.45699 0.46632 Eigenvalues --- 0.46779 0.46797 0.47014 0.47533 0.47578 Eigenvalues --- 0.47971 0.48714 0.49287 0.50693 0.51517 Eigenvalues --- 0.52188 0.53677 0.54135 0.56095 0.59239 Eigenvalues --- 0.63687 0.67583 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.42978099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07918518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.251739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978175 6.697038 2 9 0 -1.998396 10.815043 2.790373 3 9 0 2.386525 9.352709 -0.045700 4 8 0 1.084103 8.429515 4.475448 5 7 0 1.111887 11.211061 5.092798 6 7 0 2.119615 10.938333 5.949392 7 7 0 2.690791 12.639376 4.570845 8 7 0 -0.488454 7.380332 6.491855 9 7 0 3.765267 4.201933 11.975032 10 6 0 3.039187 11.819597 5.596149 11 6 0 1.470198 12.222784 4.280598 12 6 0 -0.110303 10.438755 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342823 4.378006 15 6 0 -1.367112 7.117285 3.454781 16 6 0 -1.474116 7.894584 5.808755 17 6 0 -2.183384 7.277732 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981023 4.684203 11.264261 20 6 0 0.124250 6.435524 8.682217 21 6 0 -0.110100 6.365440 10.063853 22 6 0 0.820317 5.789924 10.913491 23 6 0 2.016643 5.276178 10.391303 24 6 0 2.266359 5.347922 9.013796 25 6 0 1.326219 5.922828 8.172844 26 6 0 0.068951 9.647074 2.728421 27 6 0 1.185566 9.288431 1.971341 28 6 0 1.298749 9.714389 0.656566 29 6 0 0.333097 10.497234 0.042738 30 6 0 -0.785518 10.862265 0.785312 31 6 0 -0.896477 10.436323 2.099191 32 1 0 3.993495 11.875785 6.102714 33 1 0 0.819258 12.621127 3.514896 34 1 0 0.904848 7.986693 5.328332 35 1 0 -2.211281 8.976496 4.142140 36 1 0 -2.733583 7.069876 8.959576 37 1 0 -1.020171 6.779442 10.485419 38 1 0 0.631309 5.743092 11.980525 39 1 0 3.191631 4.950963 8.610016 40 1 0 1.514979 5.971771 7.106333 41 1 0 1.959742 8.677227 2.417916 42 1 0 0.455420 10.811348 -0.987689 43 1 0 -1.573383 11.472715 0.357953 44 1 0 -0.940692 11.088957 4.832310 45 1 0 -0.255088 10.114683 6.144214 46 1 0 -0.485824 6.497255 3.634458 47 1 0 -2.261078 6.515261 3.636684 48 1 0 -1.369399 7.424945 2.406284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923878 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444981 3.889968 5.610912 2.849366 0.000000 6 N 5.931012 5.191591 6.206978 3.088521 1.350426 7 N 7.631368 5.337297 5.675142 4.507047 2.192134 8 N 2.556132 5.270496 7.409143 2.763986 4.380974 9 N 9.349678 12.700827 13.150263 9.016920 10.175138 10 C 7.212573 5.853098 6.192088 4.070746 2.082826 11 C 6.597627 4.029100 5.271986 3.817843 1.345972 12 C 4.088586 3.016209 5.832487 2.422632 1.445885 13 C 4.036739 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715813 3.809642 5.598239 2.961784 5.058412 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343734 9.527853 4.980220 5.923952 18 C 2.543405 6.357612 8.778618 4.076004 5.343199 19 C 8.189469 11.583980 12.250045 7.982083 9.174993 20 C 3.983144 7.641965 9.476518 4.753338 6.055171 21 C 4.699786 8.733163 10.833281 6.075919 7.048736 22 C 6.074299 9.959017 11.629717 6.963148 7.959536 23 C 6.765145 10.226128 11.210975 6.768345 8.007219 24 C 6.297211 9.317111 9.905919 5.611644 7.147267 25 C 4.981845 7.997364 8.968433 4.473571 6.123563 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666801 28 C 7.594936 4.078694 1.344339 4.034952 4.685627 29 C 7.842459 3.617508 2.352515 4.948575 5.159377 30 C 6.929467 2.343837 3.609875 4.799048 4.719772 31 C 5.609129 1.354765 4.068523 3.687353 3.687198 32 H 7.998006 6.928170 6.837489 4.794719 3.124972 33 H 6.782713 3.424331 5.081016 4.308412 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291910 6.230519 3.357058 4.115882 36 H 2.449027 7.254367 10.607631 6.044067 6.847556 37 H 4.424020 8.743954 11.363616 6.578029 7.298307 38 H 6.770948 10.821226 12.678336 7.984239 8.807407 39 H 7.122509 9.756642 9.743972 5.799711 7.475626 40 H 4.925975 7.377574 7.958764 3.625978 5.627341 41 H 6.561606 4.513961 2.589947 2.249788 3.780763 42 H 8.875955 4.504996 2.596948 5.992849 6.128870 43 H 7.371091 2.555355 4.509793 5.768628 5.449578 44 H 4.153652 2.315874 6.154666 3.361514 2.072642 45 H 3.494998 3.844200 6.773017 2.723601 2.043561 46 H 4.209496 4.652274 5.472438 2.627845 5.186464 47 H 3.464344 4.390144 6.573529 3.944380 5.962189 48 H 4.611208 3.469284 4.882158 3.363075 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444734 6.438588 0.000000 9 N 9.186707 11.276831 7.632929 0.000000 10 C 1.321749 1.358184 5.740524 9.962236 0.000000 11 C 2.203732 1.321983 5.672329 11.349260 2.086855 12 C 2.433711 3.603048 3.376435 10.050673 3.472778 13 C 3.299763 4.420367 2.971711 10.014503 4.295688 14 C 4.610607 5.902653 2.477978 10.052248 5.731834 15 C 5.742888 6.943029 3.172546 10.365099 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028378 8.039330 2.306679 7.760711 7.344409 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400521 6.487083 1.163107 9.112888 20 C 5.632504 7.872628 2.462875 5.393382 6.856305 21 C 6.543070 8.796612 3.732603 4.832374 7.721801 22 C 7.268877 9.520652 4.877822 3.510173 8.339932 23 C 7.197303 9.410041 5.090056 2.592275 8.176517 24 C 6.376896 8.548991 4.252044 3.511258 7.359358 25 C 5.543330 7.742639 2.871077 4.833950 6.659242 26 C 4.030785 4.384340 4.428572 11.349543 4.665407 27 C 4.406758 4.500217 5.184422 11.515257 4.793948 28 C 5.494167 5.080838 6.533951 12.828817 5.644511 29 C 6.186662 5.536357 7.209794 13.920857 6.317590 30 C 5.925649 5.438116 6.691542 13.794184 6.220049 31 C 4.916592 4.881701 5.366661 12.575043 5.443493 32 H 2.100892 2.150984 6.359905 9.665620 1.081882 33 H 3.232568 2.148952 6.167522 12.293726 3.146768 34 H 3.251701 5.040916 1.913831 8.166090 4.395257 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897804 8.927716 3.350617 7.717067 8.197400 37 H 6.908703 9.115495 4.073371 5.635860 8.110889 38 H 8.098156 10.329741 5.836088 3.492405 9.136851 39 H 6.639031 8.699278 4.891980 3.494773 7.502317 40 H 5.135254 7.229674 2.524950 5.648039 6.229040 41 H 4.196366 4.568168 4.926721 10.706383 4.597919 42 H 7.135039 6.263854 8.282895 14.922185 7.144182 43 H 6.722202 6.106778 7.453148 14.707888 6.988192 44 H 3.261294 3.957250 4.088093 10.981604 4.117854 45 H 2.521026 4.186618 2.766223 9.226175 3.749581 46 H 5.645389 6.978062 2.990744 9.638748 6.678418 47 H 6.640983 7.930853 3.470237 10.544969 7.750374 48 H 6.088574 6.954190 4.179706 11.327557 6.994558 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389955 1.554204 0.000000 14 C 4.798761 2.544348 1.566185 0.000000 15 C 5.899018 3.919040 2.563891 1.534444 0.000000 16 C 5.453216 2.969501 2.522786 1.504290 2.481298 17 C 7.213452 4.789402 4.818327 3.915602 4.672952 18 C 6.677300 4.387649 4.271202 3.671005 4.347085 19 C 10.386739 8.973218 8.930556 8.920800 9.263592 20 C 7.394471 5.368954 5.284210 4.933882 5.478598 21 C 8.381638 6.411743 6.529601 6.146633 6.769430 22 C 9.262792 7.492149 7.596464 7.344972 7.885372 23 C 9.267937 7.684054 7.631082 7.543970 7.934407 24 C 8.384555 6.840125 6.599856 6.599406 6.872803 25 C 7.406737 5.641325 5.344377 5.237344 5.562452 26 C 3.317684 2.518222 1.524997 2.537944 2.998284 27 C 3.744878 3.587160 2.534396 3.622872 3.664783 28 C 4.410788 4.728963 3.809607 4.770379 4.656369 29 C 4.714868 5.089184 4.354289 5.125956 5.094782 30 C 4.376790 4.399717 3.851667 4.424464 4.635643 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641399 33 H 1.081064 2.859775 3.596342 4.874730 5.922508 34 H 4.400209 2.662676 1.923720 2.474488 3.070483 35 H 4.910280 2.737406 2.169003 1.093445 2.154471 36 H 8.131240 5.747434 5.877629 4.951776 5.672059 37 H 8.621585 6.564265 6.821458 6.313061 7.047296 38 H 10.098466 8.353005 8.558087 8.275882 8.863995 39 H 8.636352 7.297474 6.941198 7.075222 7.214675 40 H 6.860171 5.154797 4.628371 4.613561 4.790875 41 H 4.034875 3.827194 2.725649 3.862783 3.817914 42 H 5.547682 6.137419 5.438167 6.176640 6.058322 43 H 5.021268 5.080634 4.701048 5.099616 5.348145 44 H 2.720724 1.091175 2.189484 2.813677 4.225352 45 H 3.300571 1.091317 2.177498 2.731682 4.177803 46 H 6.084834 4.226140 2.787406 2.170061 1.092424 47 H 6.849296 4.711357 3.515083 2.171648 1.093022 48 H 5.881804 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028854 2.502931 3.717872 1.403121 22 C 5.979326 4.406552 3.774475 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429167 2.801109 24 C 5.545172 4.944426 3.764594 2.452724 2.425172 25 C 4.161563 3.763964 2.486815 3.718794 1.402515 26 C 3.865324 6.248110 5.757351 10.294212 6.764967 27 C 4.872624 7.237430 6.552720 10.525253 7.368943 28 C 6.127440 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992419 8.554671 12.912220 9.548911 30 C 5.875056 8.223350 7.968250 12.734349 9.098616 31 C 4.533759 6.861612 6.616154 11.494363 7.770746 32 H 6.769870 7.943544 7.060140 8.909855 7.156908 33 H 5.732501 7.626462 7.224904 11.301356 8.089865 34 H 2.428736 4.179007 3.163878 7.102971 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940500 37 H 4.829161 2.741822 2.729840 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674964 3.408138 39 H 6.187177 5.883436 4.634026 2.675917 3.408514 40 H 3.783597 4.034820 2.687435 4.592981 2.152348 41 H 4.888937 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785505 8.671500 13.629896 9.876670 44 H 3.382603 5.142289 5.011119 9.887907 6.132725 45 H 2.554877 3.925610 3.539300 8.134950 4.485706 46 H 2.767096 4.797412 4.188655 8.574385 5.084867 47 H 2.690676 4.482414 4.395242 9.434635 5.581537 48 H 3.436327 5.707070 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038018 9.079511 9.034267 7.925733 6.715092 27 C 8.701228 9.609111 9.364006 8.141984 7.057316 28 C 10.084511 10.992490 10.722788 9.478692 8.418499 29 C 10.848543 11.856198 11.712666 10.522966 9.381370 30 C 10.332906 11.440602 11.459997 10.364839 9.134172 31 C 8.979216 10.110801 10.191785 9.149160 7.886778 32 H 7.930575 8.381548 8.115094 7.353257 6.843792 33 H 9.104184 10.069983 10.132471 9.232092 8.174393 34 H 5.107224 6.002245 5.849500 4.732808 3.539539 35 H 6.804356 8.074406 8.403555 7.546446 6.171335 36 H 2.932290 4.252796 5.275589 5.288430 4.291464 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251603 9.044867 8.668637 7.394858 6.411494 42 H 11.925707 12.922304 12.749784 11.539421 10.419755 43 H 11.064807 12.224701 12.326941 11.277426 10.014063 44 H 7.097220 8.256008 8.569517 7.792912 6.556442 45 H 5.425994 6.527331 6.827126 6.108536 4.918081 46 H 6.441713 7.429041 7.308100 6.150835 4.920408 47 H 6.779208 7.935556 8.090680 7.125568 5.813469 48 H 7.832417 8.935364 8.935492 7.822531 6.540331 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635162 5.625576 6.449327 7.212644 7.220869 33 H 3.166464 3.691017 4.104765 4.099165 3.622089 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043296 5.001402 5.058814 4.105754 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341494 9.146028 10.516542 11.167046 10.526946 38 H 10.057770 10.632986 12.018682 12.853076 12.391373 39 H 8.148481 8.179849 9.462061 10.598613 10.582401 40 H 5.896182 6.121837 7.460124 8.471779 8.316522 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933698 4.991260 4.056312 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653788 4.733127 5.437915 5.221184 47 H 4.007771 4.726859 5.638075 5.958381 5.404076 48 H 2.666548 3.192116 3.927096 4.233651 3.844949 31 32 33 34 35 31 C 0.000000 32 H 6.481672 0.000000 33 H 3.117906 4.162706 0.000000 34 H 4.435404 5.026375 4.977335 0.000000 35 H 2.834333 7.123832 4.781312 3.478077 0.000000 36 H 7.859567 8.747114 8.548895 5.221557 5.207273 37 H 9.149694 8.385563 9.278846 5.635486 6.817843 38 H 11.045420 9.135802 10.909150 7.025684 8.942902 39 H 9.444185 7.408286 9.508934 5.021402 8.084448 40 H 7.128732 6.481333 7.589229 2.755623 5.630260 41 H 3.369568 5.286271 4.249520 3.171776 4.523267 42 H 3.390737 7.995300 4.866308 6.933455 6.065734 43 H 2.136404 8.009674 4.124303 6.557336 4.578001 44 H 2.810308 5.155504 2.679655 3.643638 2.559927 45 H 4.108168 4.599311 3.788113 2.557236 3.021666 46 H 4.247580 7.421939 6.262535 2.649831 3.062936 47 H 4.427272 8.598616 6.839949 3.879416 2.513094 48 H 3.063716 7.888866 5.746264 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312646 0.000000 38 H 4.712641 2.456979 0.000000 39 H 6.302392 4.959813 4.306164 0.000000 40 H 4.763467 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807161 10.090459 7.331077 5.431258 42 H 11.095785 12.250137 13.924537 11.573544 9.489856 43 H 9.732367 11.175797 13.144330 11.547084 9.237911 44 H 6.033389 7.108859 9.063466 8.307955 6.114499 45 H 4.831154 5.527680 7.345681 6.680124 4.606792 46 H 5.808373 6.877560 8.454205 6.377372 4.041444 47 H 5.372526 6.965258 8.864640 7.544077 5.156787 48 H 6.703187 8.112402 9.924593 8.087637 5.702790 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991543 4.535134 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494717 6.392307 6.055863 4.767126 4.408844 47 H 4.896408 6.871721 5.983255 4.908323 4.823644 48 H 3.556898 5.129985 4.541113 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191144414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000028 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1108 585. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000065 0.000000381 0.000000115 2 9 0.000000243 0.000000909 0.000000520 3 9 -0.000000164 0.000000625 0.000000017 4 8 -0.000000004 0.000000057 -0.000000374 5 7 0.000000372 -0.000000008 0.000000224 6 7 0.000000708 -0.000000472 0.000000613 7 7 0.000000497 -0.000000368 0.000000547 8 7 -0.000000312 0.000000079 -0.000000273 9 7 -0.000000544 -0.000001731 -0.000001057 10 6 0.000000578 -0.000000570 0.000000334 11 6 0.000000785 0.000000198 0.000000729 12 6 0.000000340 -0.000000073 0.000000317 13 6 0.000000108 0.000000508 0.000000124 14 6 -0.000000077 0.000000382 0.000000108 15 6 -0.000000359 0.000000651 -0.000000111 16 6 0.000000032 0.000000195 -0.000000064 17 6 -0.000000106 0.000000096 -0.000000167 18 6 -0.000000145 -0.000000322 0.000000019 19 6 -0.000000136 -0.000001694 -0.000000580 20 6 -0.000000188 -0.000000514 -0.000000321 21 6 -0.000000175 -0.000000711 -0.000000488 22 6 -0.000000195 -0.000001025 -0.000000565 23 6 -0.000000465 -0.000001122 -0.000000670 24 6 -0.000000493 -0.000000948 -0.000000833 25 6 -0.000000309 -0.000000686 -0.000000480 26 6 0.000000128 0.000000507 0.000000252 27 6 0.000000004 0.000000447 0.000000045 28 6 -0.000000108 0.000000653 0.000000234 29 6 0.000000124 0.000000987 0.000000328 30 6 0.000000210 0.000001029 0.000000435 31 6 0.000000090 0.000000872 0.000000384 32 1 0.000000633 -0.000000786 0.000000380 33 1 0.000000659 0.000000239 0.000000730 34 1 -0.000000181 -0.000000175 0.000000167 35 1 0.000000009 0.000000754 0.000000213 36 1 -0.000000029 -0.000000076 -0.000000056 37 1 -0.000000044 -0.000000608 -0.000000224 38 1 -0.000000140 -0.000001205 -0.000000474 39 1 -0.000000471 -0.000001130 -0.000000780 40 1 -0.000000403 -0.000000540 -0.000000532 41 1 -0.000000146 0.000000256 -0.000000057 42 1 0.000000071 0.000001111 0.000000421 43 1 0.000000249 0.000001260 0.000000634 44 1 0.000000439 0.000000365 0.000000463 45 1 0.000000323 0.000000032 0.000000401 46 1 -0.000000486 0.000000500 -0.000000325 47 1 -0.000000484 0.000000793 -0.000000222 48 1 -0.000000370 0.000000876 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001731 RMS 0.000000535 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 0.000000061 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= -2.36D-11 DEPred=-2.25D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00267 0.00299 0.00395 0.00456 Eigenvalues --- 0.00806 0.00946 0.01268 0.01406 0.01631 Eigenvalues --- 0.01795 0.01915 0.02042 0.02068 0.02072 Eigenvalues --- 0.02128 0.02140 0.02158 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02211 0.02227 0.02231 Eigenvalues --- 0.02240 0.02255 0.02270 0.02302 0.02413 Eigenvalues --- 0.02465 0.02490 0.03100 0.04571 0.04649 Eigenvalues --- 0.04883 0.05081 0.05465 0.05552 0.05582 Eigenvalues --- 0.05744 0.06003 0.06109 0.06694 0.07162 Eigenvalues --- 0.07382 0.08496 0.08596 0.09856 0.12574 Eigenvalues --- 0.15038 0.15469 0.15819 0.15877 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16022 0.16125 0.16140 0.16853 0.18474 Eigenvalues --- 0.19018 0.19223 0.20711 0.21976 0.22057 Eigenvalues --- 0.22319 0.22832 0.22968 0.23337 0.23759 Eigenvalues --- 0.24008 0.24622 0.24669 0.24792 0.24957 Eigenvalues --- 0.25067 0.25109 0.25808 0.26179 0.26531 Eigenvalues --- 0.27262 0.28274 0.29389 0.29484 0.30954 Eigenvalues --- 0.32163 0.33575 0.34442 0.34484 0.34531 Eigenvalues --- 0.34600 0.34685 0.34806 0.35028 0.35350 Eigenvalues --- 0.35416 0.35441 0.35467 0.35491 0.35550 Eigenvalues --- 0.35690 0.35902 0.35975 0.36406 0.36917 Eigenvalues --- 0.39525 0.40449 0.41246 0.41858 0.42330 Eigenvalues --- 0.42889 0.43897 0.45366 0.45677 0.46619 Eigenvalues --- 0.46788 0.46801 0.47089 0.47521 0.47580 Eigenvalues --- 0.47973 0.48775 0.49189 0.50852 0.51550 Eigenvalues --- 0.52334 0.53722 0.54144 0.56074 0.59214 Eigenvalues --- 0.63701 0.67636 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.06351981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08623117D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.334954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978185 6.697038 2 9 0 -1.998397 10.815031 2.790371 3 9 0 2.386544 9.352730 -0.045690 4 8 0 1.084109 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119619 10.938337 5.949372 7 7 0 2.690749 12.639416 4.570851 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765255 4.201908 11.975030 10 6 0 3.039173 11.819621 5.596132 11 6 0 1.470158 12.222813 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117274 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684182 11.264260 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110073 6.365494 10.063859 22 6 0 0.820341 5.789973 10.913498 23 6 0 2.016636 5.276164 10.391301 24 6 0 2.266327 5.347852 9.013787 25 6 0 1.326191 5.922764 8.172835 26 6 0 0.068957 9.647073 2.728424 27 6 0 1.185578 9.288439 1.971346 28 6 0 1.298763 9.714401 0.656573 29 6 0 0.333108 10.497242 0.042743 30 6 0 -0.785512 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875813 6.102684 33 1 0 0.819201 12.621162 3.514930 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211277 8.976481 4.142131 36 1 0 -2.733574 7.069896 8.959582 37 1 0 -1.020119 6.779546 10.485429 38 1 0 0.631355 5.743185 11.980537 39 1 0 3.191576 4.950844 8.610001 40 1 0 1.514929 5.971665 7.106318 41 1 0 1.959756 8.677239 2.417922 42 1 0 0.455433 10.811358 -0.987683 43 1 0 -1.573379 11.472710 0.357953 44 1 0 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6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583982 12.250049 7.982086 9.175012 20 C 3.983144 7.641962 9.476520 4.753337 6.055177 21 C 4.699787 8.733143 10.833267 6.075901 7.048701 22 C 6.074299 9.959001 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210978 6.768347 8.007235 24 C 6.297209 9.317126 9.905939 5.611665 7.147322 25 C 4.981842 7.997380 8.968454 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842456 3.617508 2.352515 4.948575 5.159368 30 C 6.929461 2.343837 3.609875 4.799048 4.719763 31 C 5.609121 1.354766 4.068523 3.687353 3.687191 32 H 7.998004 6.928157 6.837451 4.794723 3.124972 33 H 6.782679 3.424318 5.081066 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239593 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449029 7.254357 10.607632 6.044063 6.847539 37 H 4.424022 8.743918 11.363587 6.577996 7.298236 38 H 6.770951 10.821200 12.678314 7.984215 8.807360 39 H 7.122505 9.756670 9.744007 5.799748 7.475712 40 H 4.925969 7.377606 7.958803 3.626030 5.627438 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371083 2.555354 4.509793 5.768628 5.449569 44 H 4.153622 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723599 2.043562 46 H 4.209507 4.652277 5.472448 2.627842 5.186468 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469287 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444750 6.438606 0.000000 9 N 9.186738 11.276878 7.632928 0.000000 10 C 1.321749 1.358184 5.740544 9.962283 0.000000 11 C 2.203732 1.321983 5.672342 11.349292 2.086854 12 C 2.433713 3.603048 3.376434 10.050677 3.472779 13 C 3.299757 4.420375 2.971712 10.014506 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742884 6.943038 3.172541 10.365090 6.790632 16 C 4.711598 6.433659 1.304840 8.894366 5.985059 17 C 6.028379 8.039318 2.306679 7.760709 7.344408 18 C 5.242648 7.370885 1.378628 6.862795 6.549246 19 C 8.252544 10.400563 6.487083 1.163107 9.112933 20 C 5.632520 7.872645 2.462875 5.393382 6.856327 21 C 6.543044 8.796581 3.732598 4.832374 7.721777 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197329 9.410077 5.090055 2.592275 8.176555 24 C 6.376965 8.549077 4.252047 3.511258 7.359446 25 C 5.543400 7.742720 2.871082 4.833950 6.659326 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406732 4.500224 5.184424 11.515261 4.793931 28 C 5.494138 5.080838 6.533952 12.828821 5.644487 29 C 6.186636 5.536348 7.209795 13.920860 6.317564 30 C 5.925629 5.438102 6.691542 13.794186 6.220026 31 C 4.916577 4.881691 5.366661 12.575045 5.443476 32 H 2.100893 2.150984 6.359929 9.665679 1.081882 33 H 3.232569 2.148952 6.167531 12.293754 3.146768 34 H 3.251705 5.040941 1.913832 8.166092 4.395273 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927698 3.350617 7.717062 8.197395 37 H 6.908640 9.115419 4.073361 5.635861 8.110822 38 H 8.098116 10.329693 5.836083 3.492405 9.136809 39 H 6.639135 8.699408 4.891986 3.494772 7.502448 40 H 5.135368 7.229803 2.524959 5.648040 6.229171 41 H 4.196339 4.568184 4.926724 10.706387 4.597905 42 H 7.135011 6.263844 8.282896 14.922188 7.144154 43 H 6.722184 6.106759 7.453148 14.707891 6.988169 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645384 6.978079 2.990738 9.638736 6.678422 47 H 6.640983 7.930861 3.470233 10.544960 7.750377 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386768 8.973220 8.930558 8.920799 9.263585 20 C 7.394479 5.368948 5.284208 4.933881 5.478596 21 C 8.381602 6.411706 6.529581 6.146626 6.769434 22 C 9.262767 7.492120 7.596448 7.344967 7.885374 23 C 9.267959 7.684055 7.631083 7.543968 7.934400 24 C 8.384623 6.840155 6.599874 6.599409 6.872788 25 C 7.406803 5.641356 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089184 4.354289 5.125957 5.094788 30 C 4.376787 4.399718 3.851667 4.424464 4.635647 31 C 3.681183 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635531 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400232 2.662676 1.923720 2.474487 3.070478 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672069 37 H 8.621506 6.564201 6.821421 6.313049 7.047306 38 H 10.098415 8.352960 8.558062 8.275874 8.864000 39 H 8.636458 7.297526 6.941230 7.075228 7.214655 40 H 6.860282 5.154861 4.628413 4.613569 4.790850 41 H 4.034901 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021259 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368944 28 C 6.127441 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548911 30 C 5.875055 8.223345 7.968248 12.734352 9.098615 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769881 7.943550 7.060159 8.909911 7.156937 33 H 5.732497 7.626434 7.224897 11.301380 8.089868 34 H 2.428736 4.179005 3.163877 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829153 2.741832 2.729838 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142261 5.011103 9.887906 6.132713 45 H 2.554875 3.925591 3.539288 8.134949 4.485698 46 H 2.767096 4.797420 4.188655 8.574375 5.084863 47 H 2.690678 4.482428 4.395246 9.434626 5.581536 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034268 7.925751 6.715112 27 C 8.701212 9.609097 9.364008 8.142004 7.057337 28 C 10.084495 10.992476 10.722790 9.478711 8.418519 29 C 10.848526 11.856184 11.712668 10.522984 9.381389 30 C 10.332888 11.440587 11.459998 10.364856 9.134189 31 C 8.979196 10.110785 10.191785 9.149176 7.886796 32 H 7.930557 8.381542 8.115143 7.353358 6.843887 33 H 9.104143 10.069954 10.132489 9.232153 8.174451 34 H 5.107207 6.002231 5.849501 4.732826 3.539562 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275584 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251588 9.044854 8.668640 7.394879 6.411517 42 H 11.925691 12.922290 12.749785 11.539439 10.419773 43 H 11.064788 12.224685 12.326941 11.277442 10.014079 44 H 7.097178 8.255974 8.569513 7.792936 6.556467 45 H 5.425952 6.527297 6.827123 6.108562 4.918111 46 H 6.441717 7.429042 7.308091 6.150815 4.920388 47 H 6.779223 7.935566 8.090673 7.125545 5.813446 48 H 7.832419 8.935364 8.935484 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302284 8.313671 9.601724 10.033008 9.219309 37 H 8.341459 9.145997 10.516511 11.167013 10.526912 38 H 10.057745 10.632962 12.018659 12.853052 12.391348 39 H 8.148514 8.179884 9.462095 10.598645 10.582431 40 H 5.896221 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324165 3.653797 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026389 4.977361 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747117 8.548860 5.221554 5.207273 37 H 9.149659 8.385502 9.278763 5.635456 6.817831 38 H 11.045395 9.135765 10.909095 7.025663 8.942895 39 H 9.444216 7.408434 9.509033 5.021434 8.084456 40 H 7.128766 6.481474 7.589330 2.755675 5.630270 41 H 3.369568 5.286248 4.249568 3.171777 4.523269 42 H 3.390737 7.995262 4.866338 6.933455 6.065733 43 H 2.136404 8.009647 4.124304 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247585 7.421941 6.262562 2.649825 3.062937 47 H 4.427274 8.598619 6.839959 3.879413 2.513093 48 H 3.063720 7.888858 5.746284 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807131 10.090437 7.331115 5.431304 42 H 11.095782 12.250105 13.924513 11.573576 9.489891 43 H 9.732360 11.175762 13.144305 11.547113 9.237942 44 H 6.033360 7.108789 9.063417 8.308000 6.114551 45 H 4.831132 5.527609 7.345631 6.680171 4.606854 46 H 5.808383 6.877571 8.454211 6.377345 4.041410 47 H 5.372544 6.965286 8.864658 7.544043 5.156744 48 H 6.703196 8.112408 9.924596 8.087619 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772105 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908317 4.823646 48 H 3.556901 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188395632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000029 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000045 0.000000322 0.000000209 2 9 0.000000331 0.000000888 0.000000519 3 9 -0.000000108 0.000000579 0.000000015 4 8 -0.000000017 -0.000000029 -0.000000053 5 7 0.000000320 -0.000000170 0.000000646 6 7 0.000000450 -0.000000382 0.000000276 7 7 0.000000944 -0.000000310 0.000000739 8 7 -0.000000031 -0.000000049 -0.000000250 9 7 -0.000000436 -0.000001806 -0.000000951 10 6 0.000000585 -0.000000409 0.000000321 11 6 0.000000576 -0.000000122 0.000000518 12 6 0.000000451 0.000000222 0.000000301 13 6 0.000000019 0.000000307 0.000000169 14 6 -0.000000084 0.000000402 0.000000033 15 6 -0.000000433 0.000000756 -0.000000143 16 6 -0.000000217 0.000000336 0.000000026 17 6 -0.000000155 0.000000067 -0.000000159 18 6 -0.000000194 -0.000000196 -0.000000089 19 6 -0.000000463 -0.000001455 -0.000000894 20 6 -0.000000208 -0.000000523 -0.000000457 21 6 -0.000000172 -0.000000744 -0.000000328 22 6 -0.000000197 -0.000001089 -0.000000514 23 6 -0.000000256 -0.000001244 -0.000000623 24 6 -0.000000376 -0.000000983 -0.000000593 25 6 -0.000000352 -0.000000620 -0.000000553 26 6 0.000000053 0.000000542 0.000000153 27 6 -0.000000027 0.000000428 0.000000104 28 6 -0.000000122 0.000000737 0.000000116 29 6 0.000000113 0.000000935 0.000000352 30 6 0.000000164 0.000001021 0.000000570 31 6 0.000000092 0.000000863 0.000000341 32 1 0.000000630 -0.000000807 0.000000396 33 1 0.000000617 0.000000314 0.000000656 34 1 -0.000000105 -0.000000083 -0.000000095 35 1 0.000000044 0.000000739 0.000000222 36 1 -0.000000106 -0.000000052 -0.000000114 37 1 -0.000000041 -0.000000675 -0.000000228 38 1 -0.000000174 -0.000001219 -0.000000518 39 1 -0.000000488 -0.000001074 -0.000000801 40 1 -0.000000357 -0.000000513 -0.000000511 41 1 -0.000000159 0.000000241 -0.000000039 42 1 0.000000071 0.000001128 0.000000396 43 1 0.000000269 0.000001265 0.000000621 44 1 0.000000442 0.000000350 0.000000571 45 1 0.000000324 -0.000000006 0.000000297 46 1 -0.000000440 0.000000476 -0.000000302 47 1 -0.000000452 0.000000800 -0.000000229 48 1 -0.000000368 0.000000843 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000530 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 0.000000040 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -3.55D-11 DEPred=-2.33D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00307 0.00396 0.00493 Eigenvalues --- 0.00798 0.00939 0.01250 0.01417 0.01630 Eigenvalues --- 0.01796 0.01914 0.02041 0.02068 0.02072 Eigenvalues --- 0.02128 0.02139 0.02158 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02211 0.02227 0.02231 Eigenvalues --- 0.02239 0.02255 0.02271 0.02301 0.02411 Eigenvalues --- 0.02464 0.02489 0.03094 0.04563 0.04652 Eigenvalues --- 0.04857 0.05077 0.05470 0.05551 0.05578 Eigenvalues --- 0.05786 0.05969 0.06104 0.06692 0.07168 Eigenvalues --- 0.07384 0.08490 0.08592 0.09840 0.12574 Eigenvalues --- 0.15045 0.15499 0.15784 0.15865 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16022 0.16122 0.16150 0.16870 0.18417 Eigenvalues --- 0.18992 0.19233 0.20663 0.21984 0.22062 Eigenvalues --- 0.22168 0.22801 0.22970 0.23346 0.23763 Eigenvalues --- 0.24010 0.24588 0.24668 0.24793 0.24961 Eigenvalues --- 0.25070 0.25106 0.25812 0.26175 0.26487 Eigenvalues --- 0.27264 0.28299 0.29394 0.29520 0.30972 Eigenvalues --- 0.32133 0.33587 0.34433 0.34481 0.34526 Eigenvalues --- 0.34576 0.34685 0.34808 0.35038 0.35350 Eigenvalues --- 0.35416 0.35440 0.35467 0.35491 0.35553 Eigenvalues --- 0.35690 0.35913 0.35975 0.36394 0.36887 Eigenvalues --- 0.39517 0.40417 0.41201 0.41861 0.42330 Eigenvalues --- 0.42856 0.43837 0.45356 0.45632 0.46620 Eigenvalues --- 0.46778 0.46797 0.47003 0.47531 0.47606 Eigenvalues --- 0.47974 0.48797 0.49203 0.50757 0.51506 Eigenvalues --- 0.52217 0.53695 0.54130 0.56102 0.59221 Eigenvalues --- 0.63744 0.67576 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.94617790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08544687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 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3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.262480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352717 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111884 11.211061 5.092799 6 7 0 2.119616 10.938332 5.949388 7 7 0 2.690781 12.639384 4.570849 8 7 0 -0.488455 7.380329 6.491853 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039184 11.819600 5.596146 11 6 0 1.470188 12.222790 4.280604 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277735 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820325 5.789939 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266351 5.347904 9.013793 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714393 0.656568 29 6 0 0.333100 10.497238 0.042740 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875788 6.102708 33 1 0 0.819244 12.621136 3.514907 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976492 4.142137 36 1 0 -2.733581 7.069881 8.959577 37 1 0 -1.020156 6.779472 10.485422 38 1 0 0.631323 5.743121 11.980528 39 1 0 3.191616 4.950931 8.610011 40 1 0 1.514964 5.971741 7.106329 41 1 0 1.959746 8.677230 2.417918 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832312 45 1 0 -0.255089 10.114679 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369395 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794723 0.000000 5 N 5.444977 3.889968 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206969 3.088520 1.350426 7 N 7.631363 5.337295 5.675142 4.507053 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150263 9.016919 10.175139 10 C 7.212570 5.853096 6.192080 4.070748 2.082826 11 C 6.597621 4.029099 5.271990 3.817850 1.345972 12 C 4.088581 3.016210 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848144 15 C 3.715816 3.809641 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343197 19 C 8.189469 11.583979 12.250045 7.982082 9.174994 20 C 3.983144 7.641964 9.476518 4.753337 6.055170 21 C 4.699786 8.733157 10.833276 6.075913 7.048723 22 C 6.074299 9.959012 11.629713 6.963142 7.959525 23 C 6.765145 10.226127 11.210974 6.768345 8.007220 24 C 6.297211 9.317114 9.905924 5.611649 7.147279 25 C 4.981844 7.997367 8.968439 4.473576 6.123576 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928168 6.837477 4.794719 3.124972 33 H 6.782704 3.424330 5.081029 4.308421 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449027 7.254364 10.607632 6.044066 6.847550 37 H 4.424021 8.743944 11.363607 6.578019 7.298285 38 H 6.770949 10.821218 12.678329 7.984231 8.807390 39 H 7.122508 9.756649 9.743981 5.799720 7.475646 40 H 4.925973 7.377583 7.958775 3.625992 5.627366 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315875 6.154666 3.361514 2.072642 45 H 3.494993 3.844202 6.773016 2.723601 2.043562 46 H 4.209499 4.652273 5.472441 2.627843 5.186464 47 H 3.464349 4.390144 6.573532 3.944379 5.962189 48 H 4.611210 3.469283 4.882161 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438591 0.000000 9 N 9.186710 11.276837 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299762 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943031 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039325 2.306679 7.760711 7.344407 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632505 7.872630 2.462875 5.393382 6.856307 21 C 6.543059 8.796600 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339923 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376911 8.549010 4.252045 3.511258 7.359377 25 C 5.543346 7.742658 2.871078 4.833950 6.659261 26 C 4.030781 4.384340 4.428572 11.349542 4.665403 27 C 4.406751 4.500218 5.184423 11.515257 4.793943 28 C 5.494159 5.080837 6.533951 12.828817 5.644504 29 C 6.186655 5.536354 7.209795 13.920856 6.317583 30 C 5.925644 5.438113 6.691542 13.794183 6.220043 31 C 4.916589 4.881699 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040922 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927710 3.350617 7.717067 8.197397 37 H 6.908682 9.115470 4.073368 5.635860 8.110866 38 H 8.098140 10.329722 5.836086 3.492405 9.136834 39 H 6.639056 8.699309 4.891982 3.494773 7.502348 40 H 5.135283 7.229707 2.524953 5.648040 6.229073 41 H 4.196358 4.568171 4.926722 10.706383 4.597914 42 H 7.135031 6.263852 8.282895 14.922184 7.144175 43 H 6.722198 6.106774 7.453148 14.707888 6.988187 44 H 3.261295 3.957248 4.088091 10.981602 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645387 6.978066 2.990743 9.638746 6.678418 47 H 6.640983 7.930855 3.470236 10.544968 7.750374 48 H 6.088572 6.954191 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213446 4.789397 4.818325 3.915602 4.672955 18 C 6.677298 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263591 20 C 7.394470 5.368951 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934406 24 C 8.384570 6.840132 6.599860 6.599407 6.872799 25 C 7.406752 5.641332 5.344382 5.237344 5.562449 26 C 3.317687 2.518222 1.524997 2.537944 2.998285 27 C 3.744882 3.587160 2.534395 3.622873 3.664785 28 C 4.410791 4.728963 3.809607 4.770380 4.656371 29 C 4.714869 5.089184 4.354289 5.125956 5.094784 30 C 4.376790 4.399717 3.851667 4.424464 4.635644 31 C 3.681186 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874732 5.922513 34 H 4.400214 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131232 5.747428 5.877627 4.951776 5.672062 37 H 8.621560 6.564246 6.821447 6.313058 7.047299 38 H 10.098448 8.352990 8.558079 8.275879 8.863997 39 H 8.636377 7.297487 6.941206 7.075224 7.214670 40 H 6.860200 5.154814 4.628382 4.613564 4.790869 41 H 4.034881 3.827192 2.725648 3.862784 3.817916 42 H 5.547683 6.137418 5.438167 6.176641 6.058324 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720722 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226140 2.787406 2.170061 1.092424 47 H 6.849298 4.711356 3.515083 2.171648 1.093022 48 H 5.881807 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979326 4.406553 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861611 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732500 7.626454 7.224901 11.301359 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142281 5.011115 9.887905 6.132721 45 H 2.554876 3.925604 3.539296 8.134948 4.485703 46 H 2.767096 4.797415 4.188656 8.574384 5.084867 47 H 2.690677 4.482418 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034266 7.925737 6.715097 27 C 8.701223 9.609106 9.364006 8.141988 7.057321 28 C 10.084506 10.992486 10.722788 9.478697 8.418504 29 C 10.848538 11.856193 11.712666 10.522970 9.381375 30 C 10.332900 11.440597 11.459996 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930565 8.381540 8.115100 7.353279 6.843814 33 H 9.104170 10.069972 10.132473 9.232106 8.174407 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668637 7.394863 6.411500 42 H 11.925702 12.922300 12.749783 11.539425 10.419759 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097208 8.255997 8.569514 7.792918 6.556448 45 H 5.425981 6.527320 6.827124 6.108542 4.918088 46 H 6.441715 7.429043 7.308099 6.150830 4.920404 47 H 6.779213 7.935560 8.090680 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625568 6.449317 7.212634 7.220863 33 H 3.166472 3.691029 4.104776 4.099174 3.622094 34 H 3.196111 3.611471 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146019 10.516533 11.167036 10.526936 38 H 10.057762 10.632978 12.018674 12.853068 12.391365 39 H 8.148489 8.179858 9.462069 10.598621 10.582408 40 H 5.896192 6.121849 7.460134 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007771 4.726861 5.638077 5.958383 5.404077 48 H 2.666549 3.192118 3.927098 4.233653 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117910 4.162706 0.000000 34 H 4.435404 5.026377 4.977341 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859566 8.747112 8.548885 5.221556 5.207273 37 H 9.149684 8.385541 9.278821 5.635476 6.817840 38 H 11.045412 9.135785 10.909132 7.025677 8.942900 39 H 9.444193 7.408321 9.508958 5.021410 8.084450 40 H 7.128741 6.481368 7.589255 2.755637 5.630263 41 H 3.369568 5.286263 4.249532 3.171777 4.523268 42 H 3.390737 7.995290 4.866316 6.933455 6.065734 43 H 2.136404 8.009668 4.124305 6.557336 4.578001 44 H 2.810308 5.155505 2.679651 3.643637 2.559925 45 H 4.108169 4.599313 3.788110 2.557236 3.021667 46 H 4.247580 7.421938 6.262542 2.649830 3.062936 47 H 4.427273 8.598616 6.839952 3.879416 2.513094 48 H 3.063716 7.888863 5.746270 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331087 5.431270 42 H 11.095784 12.250128 13.924529 11.573552 9.489866 43 H 9.732365 11.175787 13.144322 11.547091 9.237920 44 H 6.033382 7.108839 9.063451 8.307966 6.114513 45 H 4.831147 5.527659 7.345665 6.680136 4.606809 46 H 5.808377 6.877564 8.454208 6.377366 4.041435 47 H 5.372532 6.965267 8.864646 7.544069 5.156776 48 H 6.703190 8.112404 9.924595 8.087633 5.702786 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566951 7.200987 6.087937 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908322 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191241809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000093 0.000000411 0.000000071 2 9 0.000000257 0.000000911 0.000000522 3 9 -0.000000158 0.000000612 0.000000026 4 8 -0.000000082 0.000000069 -0.000000202 5 7 0.000000591 0.000000055 0.000000306 6 7 0.000000525 -0.000000461 0.000000437 7 7 0.000000520 -0.000000226 0.000000431 8 7 -0.000000259 0.000000011 -0.000000126 9 7 -0.000000469 -0.000001782 -0.000000982 10 6 0.000000585 -0.000000692 0.000000518 11 6 0.000000589 0.000000048 0.000000666 12 6 0.000000363 0.000000052 0.000000352 13 6 0.000000109 0.000000417 0.000000130 14 6 -0.000000082 0.000000445 0.000000074 15 6 -0.000000360 0.000000647 -0.000000141 16 6 -0.000000030 0.000000219 -0.000000028 17 6 -0.000000028 0.000000039 -0.000000127 18 6 -0.000000111 -0.000000261 -0.000000146 19 6 -0.000000317 -0.000001576 -0.000000752 20 6 -0.000000213 -0.000000511 -0.000000355 21 6 -0.000000128 -0.000000729 -0.000000429 22 6 -0.000000183 -0.000001041 -0.000000538 23 6 -0.000000412 -0.000001144 -0.000000683 24 6 -0.000000461 -0.000000969 -0.000000751 25 6 -0.000000317 -0.000000696 -0.000000466 26 6 0.000000115 0.000000510 0.000000238 27 6 -0.000000044 0.000000462 0.000000086 28 6 -0.000000057 0.000000650 0.000000202 29 6 0.000000090 0.000000980 0.000000330 30 6 0.000000179 0.000001042 0.000000458 31 6 0.000000150 0.000000836 0.000000407 32 1 0.000000701 -0.000000775 0.000000408 33 1 0.000000703 0.000000235 0.000000756 34 1 -0.000000138 -0.000000122 -0.000000006 35 1 0.000000004 0.000000724 0.000000219 36 1 -0.000000064 -0.000000067 -0.000000058 37 1 -0.000000055 -0.000000619 -0.000000227 38 1 -0.000000147 -0.000001209 -0.000000504 39 1 -0.000000491 -0.000001108 -0.000000780 40 1 -0.000000394 -0.000000528 -0.000000518 41 1 -0.000000146 0.000000251 -0.000000065 42 1 0.000000071 0.000001118 0.000000407 43 1 0.000000258 0.000001261 0.000000630 44 1 0.000000446 0.000000342 0.000000499 45 1 0.000000324 0.000000016 0.000000344 46 1 -0.000000487 0.000000491 -0.000000321 47 1 -0.000000482 0.000000796 -0.000000217 48 1 -0.000000372 0.000000867 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000529 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 0.000000038 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= 2.82D-11 DEPred=-1.26D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00264 0.00300 0.00394 0.00457 Eigenvalues --- 0.00805 0.00946 0.01267 0.01409 0.01631 Eigenvalues --- 0.01795 0.01916 0.02042 0.02068 0.02073 Eigenvalues --- 0.02128 0.02140 0.02158 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02211 0.02227 0.02231 Eigenvalues --- 0.02240 0.02255 0.02271 0.02302 0.02413 Eigenvalues --- 0.02465 0.02490 0.03100 0.04570 0.04651 Eigenvalues --- 0.04882 0.05082 0.05466 0.05553 0.05581 Eigenvalues --- 0.05741 0.06002 0.06106 0.06692 0.07162 Eigenvalues --- 0.07382 0.08496 0.08604 0.09859 0.12573 Eigenvalues --- 0.15046 0.15482 0.15820 0.15881 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16022 0.16129 0.16146 0.16853 0.18490 Eigenvalues --- 0.19028 0.19228 0.20691 0.21979 0.22060 Eigenvalues --- 0.22295 0.22829 0.22967 0.23336 0.23751 Eigenvalues --- 0.24007 0.24612 0.24672 0.24791 0.24959 Eigenvalues --- 0.25067 0.25108 0.25809 0.26189 0.26521 Eigenvalues --- 0.27258 0.28305 0.29393 0.29496 0.30958 Eigenvalues --- 0.32147 0.33583 0.34443 0.34484 0.34530 Eigenvalues --- 0.34602 0.34684 0.34807 0.35036 0.35350 Eigenvalues --- 0.35416 0.35440 0.35468 0.35491 0.35554 Eigenvalues --- 0.35690 0.35903 0.35975 0.36398 0.36931 Eigenvalues --- 0.39520 0.40468 0.41247 0.41871 0.42331 Eigenvalues --- 0.42886 0.43906 0.45365 0.45697 0.46611 Eigenvalues --- 0.46794 0.46802 0.47105 0.47524 0.47592 Eigenvalues --- 0.47971 0.48721 0.49182 0.50849 0.51543 Eigenvalues --- 0.52291 0.53715 0.54135 0.56078 0.59232 Eigenvalues --- 0.63760 0.67612 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.41216042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08403887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53706 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54683 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59949 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.032666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119619 10.938336 5.949374 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765256 4.201910 11.975030 10 6 0 3.039174 11.819619 5.596133 11 6 0 1.470160 12.222811 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684184 11.264259 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789971 10.913497 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266329 5.347856 9.013788 25 6 0 1.326192 5.922767 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333108 10.497241 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875810 6.102686 33 1 0 0.819203 12.621161 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142132 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020122 6.779541 10.485429 38 1 0 0.631353 5.743181 11.980536 39 1 0 3.191578 4.950850 8.610002 40 1 0 1.514931 5.971670 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889963 5.610906 2.849374 0.000000 6 N 5.931009 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380983 9 N 9.349677 12.700829 13.150267 9.016923 10.175157 10 C 7.212566 5.853087 6.192063 4.070754 2.082825 11 C 6.597604 4.029089 5.272005 3.817868 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175010 20 C 3.983144 7.641962 9.476519 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075901 7.048702 22 C 6.074299 9.959002 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210977 6.768347 8.007233 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997379 8.968453 4.473593 6.123615 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837452 4.794722 3.124972 33 H 6.782680 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044063 6.847540 37 H 4.424022 8.743920 11.363588 6.577997 7.298239 38 H 6.770951 10.821201 12.678315 7.984216 8.807361 39 H 7.122506 9.756668 9.744005 5.799746 7.475707 40 H 4.925970 7.377604 7.958801 3.626028 5.627433 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186735 11.276874 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962279 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252541 10.400560 6.487083 1.163107 9.112929 20 C 5.632518 7.872644 2.462875 5.393382 6.856325 21 C 6.543044 8.796582 3.732599 4.832374 7.721777 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197326 9.410074 5.090055 2.592275 8.176552 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543396 7.742716 2.871081 4.833950 6.659321 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494139 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920859 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220028 31 C 4.916578 4.881692 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665674 1.081882 33 H 3.232569 2.148952 6.167531 12.293751 3.146768 34 H 3.251704 5.040940 1.913832 8.166091 4.395271 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927698 3.350617 7.717063 8.197395 37 H 6.908643 9.115422 4.073362 5.635861 8.110824 38 H 8.098117 10.329694 5.836083 3.492405 9.136810 39 H 6.639129 8.699401 4.891986 3.494772 7.502441 40 H 5.135362 7.229796 2.524959 5.648040 6.229164 41 H 4.196340 4.568183 4.926724 10.706386 4.597905 42 H 7.135012 6.263844 8.282896 14.922187 7.144155 43 H 6.722185 6.106760 7.453148 14.707890 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930860 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386765 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262767 7.492121 7.596449 7.344967 7.885374 23 C 9.267957 7.684054 7.631083 7.543968 7.934400 24 C 8.384619 6.840153 6.599873 6.599408 6.872789 25 C 7.406799 5.641354 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922524 34 H 4.400231 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636452 7.297523 6.941228 7.075228 7.214656 40 H 6.860276 5.154857 4.628411 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992416 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943549 7.060157 8.909907 7.156935 33 H 5.732497 7.626435 7.224897 11.301378 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729838 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521051 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142263 5.011103 9.887906 6.132713 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767096 4.797420 4.188655 8.574376 5.084863 47 H 2.690678 4.482427 4.395246 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079496 9.034268 7.925750 6.715111 27 C 8.701212 9.609097 9.364008 8.142002 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418517 29 C 10.848527 11.856184 11.712667 10.522983 9.381388 30 C 10.332888 11.440587 11.459997 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886795 32 H 7.930557 8.381540 8.115139 7.353352 6.843881 33 H 9.104144 10.069954 10.132488 9.232150 8.174448 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044854 8.668639 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255976 8.569512 7.792934 6.556465 45 H 5.425954 6.527298 6.827123 6.108561 4.918110 46 H 6.441717 7.429042 7.308091 6.150816 4.920390 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104807 4.099195 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632963 12.018659 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653796 4.733135 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747116 8.548861 5.221554 5.207273 37 H 9.149661 8.385504 9.278767 5.635457 6.817831 38 H 11.045396 9.135766 10.909097 7.025663 8.942895 39 H 9.444214 7.408425 9.509027 5.021432 8.084456 40 H 7.128764 6.481466 7.589325 2.755672 5.630270 41 H 3.369568 5.286248 4.249566 3.171777 4.523268 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421939 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331112 5.431301 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547112 9.237941 44 H 6.033361 7.108792 9.063419 8.307998 6.114548 45 H 4.831133 5.527612 7.345633 6.680169 4.606851 46 H 5.808383 6.877570 8.454211 6.377347 4.041411 47 H 5.372543 6.965285 8.864657 7.544044 5.156746 48 H 6.703196 8.112408 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188868354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3053 2483. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000039 0.000000340 0.000000169 2 9 0.000000318 0.000000894 0.000000527 3 9 -0.000000119 0.000000584 0.000000022 4 8 -0.000000031 -0.000000012 -0.000000038 5 7 0.000000328 -0.000000201 0.000000616 6 7 0.000000436 -0.000000349 0.000000241 7 7 0.000000952 -0.000000289 0.000000729 8 7 -0.000000081 -0.000000041 -0.000000242 9 7 -0.000000447 -0.000001796 -0.000000961 10 6 0.000000608 -0.000000425 0.000000349 11 6 0.000000601 -0.000000119 0.000000572 12 6 0.000000420 0.000000205 0.000000323 13 6 0.000000022 0.000000299 0.000000157 14 6 -0.000000093 0.000000448 0.000000042 15 6 -0.000000408 0.000000732 -0.000000146 16 6 -0.000000172 0.000000320 0.000000001 17 6 -0.000000155 0.000000037 -0.000000109 18 6 -0.000000183 -0.000000180 -0.000000132 19 6 -0.000000425 -0.000001487 -0.000000859 20 6 -0.000000205 -0.000000535 -0.000000413 21 6 -0.000000172 -0.000000739 -0.000000340 22 6 -0.000000213 -0.000001078 -0.000000506 23 6 -0.000000267 -0.000001234 -0.000000629 24 6 -0.000000370 -0.000000990 -0.000000621 25 6 -0.000000361 -0.000000624 -0.000000551 26 6 0.000000049 0.000000538 0.000000168 27 6 -0.000000037 0.000000441 0.000000096 28 6 -0.000000099 0.000000718 0.000000130 29 6 0.000000101 0.000000942 0.000000351 30 6 0.000000166 0.000001026 0.000000541 31 6 0.000000117 0.000000851 0.000000370 32 1 0.000000615 -0.000000800 0.000000377 33 1 0.000000614 0.000000307 0.000000648 34 1 -0.000000101 -0.000000082 -0.000000114 35 1 0.000000034 0.000000727 0.000000221 36 1 -0.000000095 -0.000000050 -0.000000113 37 1 -0.000000041 -0.000000667 -0.000000233 38 1 -0.000000169 -0.000001220 -0.000000512 39 1 -0.000000484 -0.000001077 -0.000000799 40 1 -0.000000364 -0.000000508 -0.000000516 41 1 -0.000000149 0.000000239 -0.000000048 42 1 0.000000071 0.000001127 0.000000398 43 1 0.000000270 0.000001264 0.000000623 44 1 0.000000438 0.000000353 0.000000555 45 1 0.000000324 -0.000000014 0.000000301 46 1 -0.000000453 0.000000474 -0.000000307 47 1 -0.000000460 0.000000803 -0.000000223 48 1 -0.000000370 0.000000849 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000529 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 0.000000034 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= -5.46D-12 DEPred=-1.03D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00306 0.00396 0.00487 Eigenvalues --- 0.00799 0.00940 0.01253 0.01416 0.01630 Eigenvalues --- 0.01796 0.01915 0.02041 0.02068 0.02073 Eigenvalues --- 0.02129 0.02139 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02211 0.02227 0.02232 Eigenvalues --- 0.02240 0.02255 0.02271 0.02301 0.02411 Eigenvalues --- 0.02465 0.02490 0.03095 0.04563 0.04654 Eigenvalues --- 0.04862 0.05080 0.05471 0.05553 0.05578 Eigenvalues --- 0.05778 0.05971 0.06105 0.06691 0.07168 Eigenvalues --- 0.07384 0.08492 0.08597 0.09846 0.12574 Eigenvalues --- 0.15056 0.15499 0.15794 0.15872 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16022 0.16125 0.16153 0.16867 0.18436 Eigenvalues --- 0.19000 0.19234 0.20672 0.21982 0.22063 Eigenvalues --- 0.22181 0.22793 0.22968 0.23348 0.23765 Eigenvalues --- 0.24007 0.24580 0.24670 0.24794 0.24962 Eigenvalues --- 0.25069 0.25107 0.25812 0.26187 0.26480 Eigenvalues --- 0.27260 0.28319 0.29397 0.29517 0.30970 Eigenvalues --- 0.32136 0.33593 0.34433 0.34480 0.34525 Eigenvalues --- 0.34574 0.34685 0.34808 0.35045 0.35350 Eigenvalues --- 0.35416 0.35440 0.35468 0.35490 0.35557 Eigenvalues --- 0.35690 0.35920 0.35976 0.36390 0.36911 Eigenvalues --- 0.39509 0.40442 0.41233 0.41875 0.42330 Eigenvalues --- 0.42863 0.43857 0.45357 0.45633 0.46614 Eigenvalues --- 0.46779 0.46794 0.47026 0.47530 0.47603 Eigenvalues --- 0.47971 0.48755 0.49188 0.50790 0.51503 Eigenvalues --- 0.52199 0.53695 0.54121 0.56097 0.59216 Eigenvalues --- 0.63808 0.67566 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.03186712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08548062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.721510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697037 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352719 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119616 10.938331 5.949388 7 7 0 2.690779 12.639385 4.570850 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039183 11.819600 5.596146 11 6 0 1.470186 12.222792 4.280606 12 6 0 -0.110305 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117282 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365460 10.063854 22 6 0 0.820327 5.789944 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266349 5.347900 9.013793 25 6 0 1.326209 5.922806 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875788 6.102707 33 1 0 0.819241 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142136 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020152 6.779480 10.485422 38 1 0 0.631327 5.743129 11.980529 39 1 0 3.191612 4.950923 8.610010 40 1 0 1.514961 5.971733 7.106327 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255090 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636680 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246413 4.794723 0.000000 5 N 5.444975 3.889968 5.610910 2.849369 0.000000 6 N 5.931010 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675143 4.507054 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150263 9.016919 10.175139 10 C 7.212570 5.853095 6.192079 4.070748 2.082826 11 C 6.597619 4.029098 5.271992 3.817851 1.345972 12 C 4.088580 3.016210 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583979 12.250045 7.982082 9.174994 20 C 3.983144 7.641963 9.476518 4.753337 6.055169 21 C 4.699786 8.733155 10.833275 6.075911 7.048719 22 C 6.074299 9.959010 11.629712 6.963141 7.959522 23 C 6.765145 10.226127 11.210974 6.768345 8.007219 24 C 6.297210 9.317115 9.905926 5.611650 7.147282 25 C 4.981844 7.997369 8.968440 4.473578 6.123579 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837475 4.794719 3.124972 33 H 6.782702 3.424330 5.081032 4.308423 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743941 11.363605 6.578016 7.298278 38 H 6.770949 10.821215 12.678327 7.984229 8.807385 39 H 7.122508 9.756651 9.743983 5.799723 7.475651 40 H 4.925973 7.377585 7.958778 3.625996 5.627372 41 H 6.561607 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153643 2.315876 6.154666 3.361514 2.072642 45 H 3.494992 3.844202 6.773016 2.723602 2.043562 46 H 4.209500 4.652273 5.472441 2.627843 5.186464 47 H 3.464351 4.390144 6.573532 3.944379 5.962189 48 H 4.611211 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186710 11.276838 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543055 8.796596 3.732602 4.832374 7.721786 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376914 8.549014 4.252045 3.511258 7.359381 25 C 5.543349 7.742662 2.871078 4.833950 6.659265 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406750 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533951 12.828817 5.644503 29 C 6.186654 5.536354 7.209795 13.920856 6.317582 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881699 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897800 8.927708 3.350617 7.717066 8.197396 37 H 6.908675 9.115463 4.073367 5.635860 8.110859 38 H 8.098135 10.329716 5.836086 3.492405 9.136828 39 H 6.639061 8.699316 4.891982 3.494773 7.502355 40 H 5.135290 7.229715 2.524954 5.648040 6.229081 41 H 4.196357 4.568172 4.926722 10.706383 4.597913 42 H 7.135030 6.263852 8.282895 14.922184 7.144174 43 H 6.722197 6.106774 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789395 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263591 20 C 7.394470 5.368950 5.284208 4.933881 5.478599 21 C 8.381621 6.411728 6.529593 6.146630 6.769432 22 C 9.262777 7.492136 7.596457 7.344970 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384574 6.840133 6.599861 6.599407 6.872799 25 C 7.406756 5.641334 5.344383 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587160 2.534395 3.622873 3.664785 28 C 4.410793 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635645 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951777 5.672063 37 H 8.621553 6.564241 6.821444 6.313057 7.047300 38 H 10.098442 8.352986 8.558077 8.275879 8.863998 39 H 8.636383 7.297490 6.941208 7.075224 7.214669 40 H 6.860207 5.154818 4.628385 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817916 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732500 7.626452 7.224900 11.301359 8.089863 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629895 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767096 4.797415 4.188657 8.574384 5.084867 47 H 2.690677 4.482419 4.395244 9.434634 5.581538 48 H 3.436327 5.707073 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079505 9.034266 7.925739 6.715098 27 C 8.701222 9.609105 9.364006 8.141990 7.057322 28 C 10.084504 10.992484 10.722788 9.478698 8.418505 29 C 10.848537 11.856192 11.712666 10.522971 9.381376 30 C 10.332899 11.440595 11.459996 10.364844 9.134177 31 C 8.979208 10.110794 10.191783 9.149164 7.886783 32 H 7.930561 8.381536 8.115101 7.353283 6.843818 33 H 9.104166 10.069968 10.132473 9.232109 8.174410 34 H 5.107216 6.002238 5.849499 4.732813 3.539546 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922298 12.749783 11.539427 10.419760 43 H 11.064799 12.224694 12.326940 11.277431 10.014068 44 H 7.097204 8.255994 8.569514 7.792919 6.556450 45 H 5.425977 6.527316 6.827123 6.108543 4.918090 46 H 6.441716 7.429044 7.308099 6.150830 4.920403 47 H 6.779214 7.935561 8.090680 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212633 7.220861 33 H 3.166474 3.691032 4.104779 4.099176 3.622096 34 H 3.196111 3.611471 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341481 9.146016 10.516531 11.167034 10.526933 38 H 10.057760 10.632976 12.018672 12.853066 12.391363 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896195 6.121852 7.460137 8.471792 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666549 3.192118 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026377 4.977343 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747111 8.548882 5.221556 5.207273 37 H 9.149681 8.385534 9.278814 5.635474 6.817839 38 H 11.045410 9.135779 10.909126 7.025675 8.942899 39 H 9.444195 7.408329 9.508964 5.021412 8.084451 40 H 7.128743 6.481376 7.589262 2.755641 5.630264 41 H 3.369568 5.286262 4.249535 3.171777 4.523268 42 H 3.390737 7.995288 4.866319 6.933455 6.065734 43 H 2.136404 8.009667 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807150 10.090450 7.331089 5.431274 42 H 11.095784 12.250125 13.924527 11.573554 9.489868 43 H 9.732365 11.175784 13.144320 11.547093 9.237922 44 H 6.033380 7.108833 9.063447 8.307969 6.114516 45 H 4.831145 5.527653 7.345661 6.680139 4.606813 46 H 5.808378 6.877565 8.454209 6.377365 4.041433 47 H 5.372533 6.965270 8.864648 7.544067 5.156773 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908321 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191409270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2612 2521. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000086 0.000000410 0.000000067 2 9 0.000000251 0.000000913 0.000000528 3 9 -0.000000164 0.000000611 0.000000033 4 8 -0.000000080 0.000000066 -0.000000177 5 7 0.000000566 0.000000043 0.000000298 6 7 0.000000552 -0.000000478 0.000000468 7 7 0.000000503 -0.000000276 0.000000472 8 7 -0.000000227 0.000000002 -0.000000131 9 7 -0.000000466 -0.000001782 -0.000000979 10 6 0.000000596 -0.000000641 0.000000485 11 6 0.000000636 0.000000097 0.000000629 12 6 0.000000331 0.000000055 0.000000358 13 6 0.000000105 0.000000379 0.000000137 14 6 -0.000000087 0.000000461 0.000000074 15 6 -0.000000357 0.000000648 -0.000000146 16 6 -0.000000044 0.000000238 -0.000000027 17 6 -0.000000045 0.000000034 -0.000000116 18 6 -0.000000128 -0.000000245 -0.000000163 19 6 -0.000000329 -0.000001571 -0.000000763 20 6 -0.000000210 -0.000000519 -0.000000346 21 6 -0.000000131 -0.000000732 -0.000000406 22 6 -0.000000184 -0.000001048 -0.000000538 23 6 -0.000000406 -0.000001146 -0.000000689 24 6 -0.000000446 -0.000000974 -0.000000727 25 6 -0.000000308 -0.000000697 -0.000000477 26 6 0.000000099 0.000000518 0.000000244 27 6 -0.000000038 0.000000462 0.000000079 28 6 -0.000000046 0.000000654 0.000000189 29 6 0.000000079 0.000000977 0.000000341 30 6 0.000000186 0.000001041 0.000000450 31 6 0.000000159 0.000000838 0.000000402 32 1 0.000000690 -0.000000784 0.000000408 33 1 0.000000692 0.000000229 0.000000750 34 1 -0.000000134 -0.000000112 -0.000000034 35 1 0.000000002 0.000000718 0.000000220 36 1 -0.000000063 -0.000000065 -0.000000066 37 1 -0.000000055 -0.000000621 -0.000000230 38 1 -0.000000149 -0.000001210 -0.000000506 39 1 -0.000000492 -0.000001105 -0.000000783 40 1 -0.000000394 -0.000000523 -0.000000523 41 1 -0.000000141 0.000000246 -0.000000064 42 1 0.000000071 0.000001118 0.000000408 43 1 0.000000261 0.000001260 0.000000632 44 1 0.000000444 0.000000347 0.000000500 45 1 0.000000330 0.000000010 0.000000347 46 1 -0.000000487 0.000000487 -0.000000320 47 1 -0.000000481 0.000000800 -0.000000215 48 1 -0.000000372 0.000000867 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000529 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 0.000000032 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= -9.55D-12 DEPred=-8.72D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00263 0.00300 0.00394 0.00457 Eigenvalues --- 0.00805 0.00945 0.01266 0.01411 0.01631 Eigenvalues --- 0.01795 0.01916 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02140 0.02158 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02211 0.02227 0.02232 Eigenvalues --- 0.02240 0.02255 0.02271 0.02302 0.02413 Eigenvalues --- 0.02465 0.02490 0.03101 0.04570 0.04652 Eigenvalues --- 0.04882 0.05083 0.05468 0.05554 0.05581 Eigenvalues --- 0.05742 0.06000 0.06108 0.06691 0.07165 Eigenvalues --- 0.07383 0.08497 0.08605 0.09864 0.12574 Eigenvalues --- 0.15054 0.15487 0.15819 0.15882 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16022 0.16131 0.16148 0.16856 0.18490 Eigenvalues --- 0.19030 0.19231 0.20698 0.21976 0.22062 Eigenvalues --- 0.22279 0.22821 0.22968 0.23337 0.23751 Eigenvalues --- 0.24003 0.24604 0.24677 0.24793 0.24961 Eigenvalues --- 0.25067 0.25108 0.25810 0.26194 0.26504 Eigenvalues --- 0.27256 0.28323 0.29398 0.29499 0.30959 Eigenvalues --- 0.32150 0.33590 0.34443 0.34484 0.34529 Eigenvalues --- 0.34600 0.34684 0.34808 0.35044 0.35350 Eigenvalues --- 0.35416 0.35440 0.35468 0.35491 0.35558 Eigenvalues --- 0.35690 0.35910 0.35976 0.36395 0.36945 Eigenvalues --- 0.39516 0.40483 0.41270 0.41880 0.42332 Eigenvalues --- 0.42882 0.43917 0.45362 0.45687 0.46607 Eigenvalues --- 0.46793 0.46796 0.47112 0.47524 0.47588 Eigenvalues --- 0.47969 0.48702 0.49174 0.50866 0.51532 Eigenvalues --- 0.52279 0.53718 0.54127 0.56080 0.59229 Eigenvalues --- 0.63814 0.67602 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.65823014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08434480D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.061781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697039 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119619 10.938336 5.949374 7 7 0 2.690753 12.639411 4.570851 8 7 0 -0.488453 7.380321 6.491851 9 7 0 3.765256 4.201911 11.975030 10 6 0 3.039175 11.819618 5.596134 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808752 17 6 0 -2.183379 7.277744 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365489 10.063858 22 6 0 0.820339 5.789968 10.913497 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266330 5.347859 9.013788 25 6 0 1.326193 5.922770 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875809 6.102687 33 1 0 0.819206 12.621160 3.514928 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211278 8.976483 4.142132 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020124 6.779536 10.485428 38 1 0 0.631351 5.743177 11.980536 39 1 0 3.191581 4.950856 8.610002 40 1 0 1.514934 5.971675 7.106320 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261063 6.515248 3.636677 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206948 3.088516 1.350426 7 N 7.631351 5.337284 5.675146 4.507068 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150266 9.016922 10.175156 10 C 7.212566 5.853087 6.192064 4.070753 2.082825 11 C 6.597605 4.029090 5.272004 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175009 20 C 3.983144 7.641962 9.476519 4.753337 6.055175 21 C 4.699787 8.733145 10.833268 6.075902 7.048704 22 C 6.074299 9.959002 11.629706 6.963134 7.959512 23 C 6.765144 10.226128 11.210977 6.768346 8.007232 24 C 6.297209 9.317124 9.905937 5.611663 7.147316 25 C 4.981842 7.997378 8.968452 4.473592 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837453 4.794722 3.124972 33 H 6.782682 3.424320 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847540 37 H 4.424022 8.743922 11.363590 6.577999 7.298242 38 H 6.770950 10.821203 12.678316 7.984217 8.807363 39 H 7.122506 9.756667 9.744003 5.799744 7.475703 40 H 4.925970 7.377603 7.958799 3.626025 5.627428 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153625 2.315878 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773014 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186733 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962277 0.000000 11 C 2.203732 1.321983 5.672340 11.349288 2.086854 12 C 2.433712 3.603047 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242647 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400558 6.487083 1.163107 9.112926 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197325 9.410072 5.090055 2.592275 8.176550 24 C 6.376957 8.549068 4.252047 3.511258 7.359436 25 C 5.543392 7.742711 2.871081 4.833950 6.659317 26 C 4.030769 4.384341 4.428573 11.349544 4.665395 27 C 4.406734 4.500222 5.184424 11.515259 4.793932 28 C 5.494140 5.080838 6.533952 12.828820 5.644488 29 C 6.186638 5.536348 7.209795 13.920859 6.317566 30 C 5.925631 5.438104 6.691542 13.794186 6.220028 31 C 4.916579 4.881692 5.366661 12.575045 5.443478 32 H 2.100893 2.150984 6.359926 9.665671 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251704 5.040938 1.913832 8.166091 4.395270 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908645 9.115425 4.073362 5.635861 8.110828 38 H 8.098118 10.329696 5.836083 3.492405 9.136812 39 H 6.639123 8.699394 4.891985 3.494772 7.502434 40 H 5.135356 7.229790 2.524959 5.648040 6.229158 41 H 4.196341 4.568181 4.926724 10.706386 4.597905 42 H 7.135013 6.263844 8.282896 14.922187 7.144156 43 H 6.722186 6.106761 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978077 2.990738 9.638738 6.678421 47 H 6.640982 7.930860 3.470233 10.544960 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789385 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386764 8.973219 8.930557 8.920799 9.263585 20 C 7.394477 5.368948 5.284208 4.933881 5.478596 21 C 8.381604 6.411709 6.529583 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885374 23 C 9.267956 7.684054 7.631082 7.543968 7.934400 24 C 8.384616 6.840151 6.599872 6.599408 6.872789 25 C 7.406796 5.641353 5.344396 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621513 6.564207 6.821425 6.313050 7.047305 38 H 10.098419 8.352964 8.558064 8.275875 8.864000 39 H 8.636447 7.297520 6.941227 7.075227 7.214657 40 H 6.860271 5.154854 4.628409 4.613569 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861607 6.616151 11.494365 7.770744 32 H 6.769879 7.943549 7.060156 8.909904 7.156933 33 H 5.732497 7.626436 7.224897 11.301377 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059094 9.631007 13.929498 10.619067 43 H 6.521051 8.785499 8.671497 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887905 6.132714 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188656 8.574376 5.084864 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034267 7.925749 6.715110 27 C 8.701213 9.609098 9.364008 8.142001 7.057334 28 C 10.084496 10.992477 10.722789 9.478709 8.418516 29 C 10.848528 11.856185 11.712667 10.522982 9.381387 30 C 10.332889 11.440588 11.459997 10.364854 9.134187 31 C 8.979198 10.110786 10.191785 9.149174 7.886794 32 H 7.930557 8.381541 8.115136 7.353347 6.843876 33 H 9.104146 10.069956 10.132487 9.232147 8.174445 34 H 5.107208 6.002232 5.849500 4.732824 3.539559 35 H 6.804350 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668639 7.394876 6.411514 42 H 11.925692 12.922291 12.749785 11.539437 10.419771 43 H 11.064790 12.224687 12.326940 11.277440 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425956 6.527300 6.827123 6.108559 4.918108 46 H 6.441717 7.429042 7.308092 6.150817 4.920390 47 H 6.779221 7.935565 8.090674 7.125547 5.813448 48 H 7.832418 8.935364 8.935485 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449295 7.212612 7.220844 33 H 3.166489 3.691057 4.104805 4.099194 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.146000 10.516514 11.167017 10.526915 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148510 8.179880 9.462091 10.598642 10.582428 40 H 5.896217 6.121875 7.460158 8.471811 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026387 4.977359 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859561 8.747116 8.548863 5.221554 5.207273 37 H 9.149662 8.385507 9.278770 5.635458 6.817832 38 H 11.045397 9.135767 10.909100 7.025664 8.942895 39 H 9.444212 7.408418 9.509022 5.021431 8.084455 40 H 7.128763 6.481459 7.589320 2.755670 5.630269 41 H 3.369568 5.286248 4.249564 3.171777 4.523268 42 H 3.390737 7.995265 4.866336 6.933455 6.065733 43 H 2.136404 8.009649 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247583 7.421939 6.262559 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807134 10.090439 7.331110 5.431299 42 H 11.095783 12.250108 13.924515 11.573572 9.489887 43 H 9.732361 11.175766 13.144308 11.547110 9.237939 44 H 6.033363 7.108795 9.063421 8.307995 6.114546 45 H 4.831134 5.527616 7.345636 6.680166 4.606848 46 H 5.808383 6.877570 8.454210 6.377348 4.041413 47 H 5.372542 6.965284 8.864656 7.544045 5.156748 48 H 6.703195 8.112407 9.924596 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189112075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2622 2503. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000011 0.000000357 0.000000141 2 9 0.000000316 0.000000897 0.000000531 3 9 -0.000000123 0.000000584 0.000000022 4 8 -0.000000054 0.000000001 -0.000000029 5 7 0.000000412 -0.000000149 0.000000588 6 7 0.000000405 -0.000000336 0.000000217 7 7 0.000000895 -0.000000224 0.000000625 8 7 -0.000000125 -0.000000051 -0.000000164 9 7 -0.000000480 -0.000001776 -0.000000989 10 6 0.000000593 -0.000000530 0.000000450 11 6 0.000000567 -0.000000150 0.000000593 12 6 0.000000414 0.000000199 0.000000339 13 6 0.000000036 0.000000314 0.000000152 14 6 -0.000000086 0.000000475 0.000000033 15 6 -0.000000395 0.000000713 -0.000000153 16 6 -0.000000125 0.000000293 0.000000020 17 6 -0.000000090 0.000000008 -0.000000099 18 6 -0.000000147 -0.000000172 -0.000000191 19 6 -0.000000195 -0.000001631 -0.000000652 20 6 -0.000000221 -0.000000530 -0.000000404 21 6 -0.000000168 -0.000000733 -0.000000404 22 6 -0.000000361 -0.000001011 -0.000000458 23 6 -0.000000365 -0.000001171 -0.000000713 24 6 -0.000000359 -0.000000970 -0.000000800 25 6 -0.000000410 -0.000000606 -0.000000537 26 6 0.000000046 0.000000533 0.000000181 27 6 -0.000000050 0.000000447 0.000000104 28 6 -0.000000079 0.000000702 0.000000138 29 6 0.000000090 0.000000950 0.000000344 30 6 0.000000161 0.000001033 0.000000530 31 6 0.000000136 0.000000835 0.000000387 32 1 0.000000650 -0.000000786 0.000000388 33 1 0.000000637 0.000000294 0.000000663 34 1 -0.000000097 -0.000000081 -0.000000126 35 1 0.000000025 0.000000724 0.000000218 36 1 -0.000000097 -0.000000050 -0.000000109 37 1 -0.000000038 -0.000000680 -0.000000231 38 1 -0.000000157 -0.000001241 -0.000000487 39 1 -0.000000452 -0.000001082 -0.000000783 40 1 -0.000000357 -0.000000503 -0.000000497 41 1 -0.000000148 0.000000239 -0.000000055 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000270 0.000001265 0.000000624 44 1 0.000000437 0.000000352 0.000000550 45 1 0.000000327 -0.000000013 0.000000287 46 1 -0.000000462 0.000000477 -0.000000308 47 1 -0.000000468 0.000000801 -0.000000219 48 1 -0.000000371 0.000000852 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= 1.77D-11 DEPred=-7.06D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00252 0.00308 0.00396 0.00505 Eigenvalues --- 0.00796 0.00937 0.01246 0.01419 0.01630 Eigenvalues --- 0.01796 0.01916 0.02040 0.02068 0.02072 Eigenvalues --- 0.02129 0.02138 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02211 0.02228 0.02232 Eigenvalues --- 0.02240 0.02255 0.02272 0.02300 0.02411 Eigenvalues --- 0.02466 0.02489 0.03092 0.04564 0.04655 Eigenvalues --- 0.04858 0.05079 0.05473 0.05552 0.05577 Eigenvalues --- 0.05798 0.05956 0.06107 0.06689 0.07175 Eigenvalues --- 0.07388 0.08490 0.08596 0.09846 0.12580 Eigenvalues --- 0.15072 0.15504 0.15794 0.15873 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16020 Eigenvalues --- 0.16020 0.16127 0.16155 0.16871 0.18390 Eigenvalues --- 0.18994 0.19235 0.20709 0.21978 0.22066 Eigenvalues --- 0.22096 0.22785 0.22968 0.23352 0.23763 Eigenvalues --- 0.24002 0.24568 0.24672 0.24796 0.24960 Eigenvalues --- 0.25069 0.25107 0.25814 0.26193 0.26475 Eigenvalues --- 0.27261 0.28335 0.29399 0.29523 0.30969 Eigenvalues --- 0.32150 0.33585 0.34435 0.34480 0.34523 Eigenvalues --- 0.34572 0.34684 0.34809 0.35057 0.35349 Eigenvalues --- 0.35416 0.35441 0.35470 0.35490 0.35560 Eigenvalues --- 0.35690 0.35921 0.35976 0.36382 0.36937 Eigenvalues --- 0.39489 0.40501 0.41295 0.41913 0.42322 Eigenvalues --- 0.42870 0.43841 0.45357 0.45558 0.46593 Eigenvalues --- 0.46781 0.46793 0.47009 0.47527 0.47581 Eigenvalues --- 0.47965 0.48656 0.49190 0.50837 0.51481 Eigenvalues --- 0.52189 0.53703 0.54113 0.56100 0.59231 Eigenvalues --- 0.63873 0.67581 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.66190753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08301001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56090 D15 2.57599 -0.00000 0.00000 -0.00002 -0.00002 2.57597 D16 0.53708 -0.00000 0.00000 -0.00002 -0.00002 0.53706 D17 1.54685 -0.00000 0.00000 -0.00002 -0.00002 1.54683 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59949 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63840 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12399 D28 0.01381 0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13049 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 0.00000 0.00000 -0.00000 -0.00000 -1.07957 D48 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D50 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07046 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05744 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04483 0.00000 0.00000 0.00000 0.00000 1.04484 D54 1.00754 0.00000 0.00000 -0.00000 -0.00000 1.00754 D55 3.10268 0.00000 0.00000 -0.00000 -0.00000 3.10268 D56 -1.09009 0.00000 0.00000 -0.00000 -0.00000 -1.09009 D57 -1.13224 -0.00000 0.00000 -0.00000 -0.00000 -1.13224 D58 0.96290 -0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05332 -0.00000 0.00000 -0.00000 -0.00000 3.05332 D60 3.08641 -0.00000 0.00000 -0.00000 -0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 -0.00000 -0.00000 -1.10164 D62 0.98878 0.00000 0.00000 -0.00000 -0.00000 0.98877 D63 2.36211 0.00000 0.00000 0.00001 0.00001 2.36212 D64 -0.80772 0.00000 0.00000 0.00001 0.00001 -0.80772 D65 -1.77013 0.00000 0.00000 0.00001 0.00001 -1.77012 D66 1.34322 0.00000 0.00000 0.00001 0.00001 1.34323 D67 0.30181 0.00000 0.00000 0.00001 0.00001 0.30182 D68 -2.86802 0.00000 0.00000 0.00001 0.00001 -2.86801 D69 -0.01287 -0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.10352 -0.00000 0.00000 0.00000 0.00000 3.10352 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86916 0.00000 0.00000 0.00003 0.00003 2.86920 D74 -0.27376 0.00000 0.00000 0.00003 0.00003 -0.27373 D75 -0.28844 0.00000 0.00000 0.00003 0.00003 -0.28841 D76 2.85182 0.00000 0.00000 0.00003 0.00003 2.85185 D77 3.12998 -0.00000 0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D83 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.571868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978175 6.697038 2 9 0 -1.998397 10.815042 2.790373 3 9 0 2.386527 9.352713 -0.045699 4 8 0 1.084103 8.429514 4.475448 5 7 0 1.111886 11.211060 5.092799 6 7 0 2.119615 10.938332 5.949391 7 7 0 2.690787 12.639378 4.570847 8 7 0 -0.488455 7.380331 6.491854 9 7 0 3.765267 4.201933 11.975032 10 6 0 3.039186 11.819597 5.596148 11 6 0 1.470194 12.222786 4.280600 12 6 0 -0.110303 10.438754 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367111 7.117284 3.454780 16 6 0 -1.474116 7.894583 5.808755 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981023 4.684202 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110097 6.365446 10.063853 22 6 0 0.820320 5.789930 10.913492 23 6 0 2.016643 5.276178 10.391303 24 6 0 2.266356 5.347916 9.013795 25 6 0 1.326216 5.922821 8.172842 26 6 0 0.068951 9.647074 2.728422 27 6 0 1.185567 9.288432 1.971341 28 6 0 1.298751 9.714391 0.656567 29 6 0 0.333098 10.497236 0.042738 30 6 0 -0.785518 10.862266 0.785312 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993495 11.875785 6.102712 33 1 0 0.819253 12.621130 3.514900 34 1 0 0.904848 7.986692 5.328332 35 1 0 -2.211281 8.976494 4.142139 36 1 0 -2.733582 7.069877 8.959576 37 1 0 -1.020166 6.779453 10.485420 38 1 0 0.631314 5.743104 11.980526 39 1 0 3.191626 4.950951 8.610014 40 1 0 1.514973 5.971759 7.106331 41 1 0 1.959743 8.677228 2.417916 42 1 0 0.455421 10.811350 -0.987688 43 1 0 -1.573383 11.472715 0.357953 44 1 0 -0.940693 11.088955 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485823 6.497254 3.634457 47 1 0 -2.261077 6.515260 3.636682 48 1 0 -1.369398 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444980 3.889968 5.610912 2.849367 0.000000 6 N 5.931012 5.191591 6.206975 3.088521 1.350426 7 N 7.631366 5.337296 5.675142 4.507049 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380974 9 N 9.349679 12.700827 13.150264 9.016920 10.175138 10 C 7.212572 5.853097 6.192085 4.070747 2.082826 11 C 6.597625 4.029099 5.271988 3.817845 1.345972 12 C 4.088584 3.016209 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715814 3.809642 5.598240 2.961784 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343733 9.527854 4.980220 5.923950 18 C 2.543405 6.357611 8.778618 4.076004 5.343198 19 C 8.189470 11.583980 12.250046 7.982083 9.174993 20 C 3.983144 7.641964 9.476518 4.753337 6.055170 21 C 4.699785 8.733160 10.833279 6.075917 7.048730 22 C 6.074299 9.959015 11.629716 6.963146 7.959531 23 C 6.765145 10.226128 11.210975 6.768345 8.007219 24 C 6.297211 9.317112 9.905921 5.611646 7.147271 25 C 4.981845 7.997365 8.968436 4.473573 6.123567 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666801 28 C 7.594936 4.078694 1.344339 4.034952 4.685627 29 C 7.842460 3.617508 2.352515 4.948575 5.159377 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928169 6.837485 4.794719 3.124972 33 H 6.782710 3.424331 5.081021 4.308415 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254366 10.607631 6.044067 6.847554 37 H 4.424020 8.743950 11.363612 6.578025 7.298298 38 H 6.770949 10.821222 12.678333 7.984236 8.807399 39 H 7.122509 9.756645 9.743976 5.799715 7.475633 40 H 4.925975 7.377578 7.958768 3.625983 5.627350 41 H 6.561606 4.513961 2.589947 2.249788 3.780763 42 H 8.875955 4.504996 2.596948 5.992849 6.128869 43 H 7.371090 2.555355 4.509793 5.768628 5.449578 44 H 4.153650 2.315875 6.154666 3.361514 2.072642 45 H 3.494997 3.844201 6.773017 2.723601 2.043561 46 H 4.209497 4.652274 5.472439 2.627844 5.186464 47 H 3.464346 4.390144 6.573530 3.944379 5.962189 48 H 4.611209 3.469283 4.882159 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444735 6.438589 0.000000 9 N 9.186707 11.276833 7.632929 0.000000 10 C 1.321749 1.358184 5.740525 9.962237 0.000000 11 C 2.203732 1.321983 5.672329 11.349261 2.086855 12 C 2.433711 3.603048 3.376434 10.050672 3.472778 13 C 3.299763 4.420368 2.971711 10.014504 4.295688 14 C 4.610607 5.902653 2.477978 10.052249 5.731834 15 C 5.742887 6.943030 3.172546 10.365099 6.790630 16 C 4.711591 6.433655 1.304840 8.894368 5.985051 17 C 6.028377 8.039328 2.306679 7.760711 7.344408 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400522 6.487084 1.163107 9.112890 20 C 5.632503 7.872628 2.462875 5.393383 6.856305 21 C 6.543065 8.796607 3.732603 4.832374 7.721796 22 C 7.268872 9.520648 4.877822 3.510173 8.339928 23 C 7.197303 9.410042 5.090056 2.592275 8.176518 24 C 6.376900 8.548997 4.252044 3.511258 7.359364 25 C 5.543335 7.742646 2.871077 4.833950 6.659248 26 C 4.030783 4.384340 4.428572 11.349543 4.665405 27 C 4.406756 4.500217 5.184422 11.515258 4.793946 28 C 5.494165 5.080837 6.533951 12.828818 5.644508 29 C 6.186659 5.536356 7.209795 13.920857 6.317587 30 C 5.925647 5.438115 6.691542 13.794184 6.220047 31 C 4.916591 4.881700 5.366661 12.575043 5.443491 32 H 2.100892 2.150984 6.359907 9.665622 1.081882 33 H 3.232568 2.148952 6.167522 12.293727 3.146768 34 H 3.251700 5.040918 1.913831 8.166090 4.395258 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897803 8.927713 3.350617 7.717067 8.197399 37 H 6.908694 9.115485 4.073370 5.635860 8.110880 38 H 8.098149 10.329733 5.836087 3.492406 9.136843 39 H 6.639040 8.699288 4.891981 3.494773 7.502328 40 H 5.135265 7.229686 2.524951 5.648040 6.229052 41 H 4.196363 4.568169 4.926721 10.706384 4.597917 42 H 7.135036 6.263853 8.282895 14.922185 7.144180 43 H 6.722201 6.106777 7.453148 14.707889 6.988190 44 H 3.261295 3.957249 4.088092 10.981603 4.117854 45 H 2.521027 4.186618 2.766222 9.226174 3.749582 46 H 5.645388 6.978063 2.990744 9.638748 6.678418 47 H 6.640983 7.930854 3.470237 10.544970 7.750374 48 H 6.088573 6.954190 4.179706 11.327558 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389956 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969501 2.522786 1.504290 2.481298 17 C 7.213449 4.789400 4.818327 3.915602 4.672953 18 C 6.677299 4.387647 4.271202 3.671005 4.347085 19 C 10.386740 8.973217 8.930556 8.920801 9.263593 20 C 7.394470 5.368952 5.284209 4.933882 5.478599 21 C 8.381632 6.411738 6.529598 6.146632 6.769431 22 C 9.262787 7.492145 7.596462 7.344972 7.885373 23 C 9.267937 7.684053 7.631082 7.543970 7.934407 24 C 8.384560 6.840127 6.599857 6.599406 6.872802 25 C 7.406742 5.641327 5.344379 5.237344 5.562452 26 C 3.317685 2.518222 1.524997 2.537944 2.998284 27 C 3.744879 3.587160 2.534395 3.622873 3.664784 28 C 4.410789 4.728963 3.809607 4.770380 4.656370 29 C 4.714868 5.089184 4.354289 5.125956 5.094783 30 C 4.376790 4.399717 3.851667 4.424464 4.635644 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641398 33 H 1.081064 2.859775 3.596344 4.874730 5.922510 34 H 4.400210 2.662675 1.923720 2.474488 3.070483 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131237 5.747432 5.877628 4.951776 5.672060 37 H 8.621575 6.564257 6.821453 6.313060 7.047297 38 H 10.098458 8.352999 8.558084 8.275881 8.863996 39 H 8.636361 7.297479 6.941201 7.075223 7.214674 40 H 6.860182 5.154803 4.628375 4.613562 4.790873 41 H 4.034877 3.827193 2.725648 3.862783 3.817915 42 H 5.547682 6.137418 5.438167 6.176641 6.058323 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720723 1.091175 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084835 4.226140 2.787406 2.170061 1.092424 47 H 6.849297 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161563 3.763963 2.486815 3.718795 1.402515 26 C 3.865324 6.248109 5.757350 10.294213 6.764967 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223350 7.968250 12.734350 9.098616 31 C 4.533759 6.861612 6.616154 11.494364 7.770746 32 H 6.769871 7.943544 7.060140 8.909857 7.156908 33 H 5.732500 7.626459 7.224903 11.301357 8.089864 34 H 2.428735 4.179007 3.163878 7.102971 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675918 3.408514 40 H 3.783597 4.034819 2.687434 4.592982 2.152348 41 H 4.888937 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785505 8.671500 13.629896 9.876670 44 H 3.382602 5.142286 5.011117 9.887906 6.132723 45 H 2.554877 3.925608 3.539298 8.134949 4.485704 46 H 2.767096 4.797413 4.188656 8.574386 5.084867 47 H 2.690676 4.482416 4.395243 9.434636 5.581537 48 H 3.436327 5.707071 5.403614 10.242149 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079509 9.034267 7.925735 6.715094 27 C 8.701226 9.609109 9.364006 8.141986 7.057318 28 C 10.084509 10.992488 10.722788 9.478694 8.418501 29 C 10.848541 11.856196 11.712666 10.522968 9.381372 30 C 10.332904 11.440600 11.459997 10.364841 9.134174 31 C 8.979213 10.110799 10.191784 9.149161 7.886780 32 H 7.930570 8.381543 8.115095 7.353264 6.843800 33 H 9.104178 10.069978 10.132471 9.232097 8.174398 34 H 5.107221 6.002243 5.849500 4.732809 3.539541 35 H 6.804355 8.074405 8.403555 7.546447 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044865 8.668637 7.394860 6.411497 42 H 11.925705 12.922303 12.749784 11.539423 10.419756 43 H 11.064804 12.224699 12.326940 11.277427 10.014064 44 H 7.097215 8.256003 8.569516 7.792914 6.556444 45 H 5.425989 6.527326 6.827125 6.108538 4.918083 46 H 6.441714 7.429043 7.308100 6.150834 4.920407 47 H 6.779210 7.935558 8.090681 7.125566 5.813468 48 H 7.832417 8.935365 8.935492 7.822530 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635160 5.625573 6.449323 7.212640 7.220867 33 H 3.166467 3.691021 4.104769 4.099169 3.622091 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043296 5.001402 5.058814 4.105754 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341490 9.146025 10.516539 11.167042 10.526942 38 H 10.057767 10.632983 12.018679 12.853073 12.391370 39 H 8.148484 8.179853 9.462064 10.598616 10.582404 40 H 5.896186 6.121842 7.460128 8.471783 8.316525 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653789 4.733128 5.437916 5.221184 47 H 4.007771 4.726860 5.638076 5.958381 5.404077 48 H 2.666549 3.192117 3.927097 4.233652 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481670 0.000000 33 H 3.117908 4.162706 0.000000 34 H 4.435404 5.026376 4.977337 0.000000 35 H 2.834333 7.123832 4.781311 3.478077 0.000000 36 H 7.859567 8.747113 8.548891 5.221557 5.207273 37 H 9.149690 8.385554 9.278836 5.635482 6.817842 38 H 11.045417 9.135794 10.909142 7.025681 8.942901 39 H 9.444188 7.408298 9.508942 5.021405 8.084449 40 H 7.128735 6.481346 7.589238 2.755628 5.630261 41 H 3.369568 5.286268 4.249525 3.171776 4.523268 42 H 3.390737 7.995296 4.866311 6.933455 6.065734 43 H 2.136404 8.009672 4.124303 6.557336 4.578001 44 H 2.810308 5.155505 2.679653 3.643637 2.559926 45 H 4.108168 4.599312 3.788112 2.557236 3.021666 46 H 4.247580 7.421938 6.262538 2.649831 3.062936 47 H 4.427273 8.598616 6.839950 3.879416 2.513094 48 H 3.063716 7.888865 5.746266 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312649 0.000000 38 H 4.712642 2.456980 0.000000 39 H 6.302391 4.959814 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807157 10.090457 7.331081 5.431263 42 H 11.095784 12.250133 13.924534 11.573547 9.489860 43 H 9.732367 11.175793 13.144327 11.547087 9.237915 44 H 6.033386 7.108851 9.063460 8.307959 6.114504 45 H 4.831151 5.527671 7.345674 6.680128 4.606798 46 H 5.808375 6.877562 8.454207 6.377371 4.041441 47 H 5.372528 6.965262 8.864643 7.544075 5.156784 48 H 6.703188 8.112403 9.924595 8.087637 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494718 6.392307 6.055863 4.767125 4.408844 47 H 4.896409 6.871722 5.983256 4.908322 4.823644 48 H 3.556899 5.129986 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191016789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2274 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000069 0.000000389 0.000000100 2 9 0.000000243 0.000000910 0.000000528 3 9 -0.000000167 0.000000620 0.000000025 4 8 -0.000000026 0.000000057 -0.000000297 5 7 0.000000424 -0.000000020 0.000000251 6 7 0.000000658 -0.000000465 0.000000552 7 7 0.000000522 -0.000000353 0.000000550 8 7 -0.000000273 0.000000055 -0.000000253 9 7 -0.000000502 -0.000001758 -0.000001018 10 6 0.000000595 -0.000000570 0.000000376 11 6 0.000000741 0.000000175 0.000000696 12 6 0.000000325 -0.000000018 0.000000334 13 6 0.000000106 0.000000448 0.000000131 14 6 -0.000000089 0.000000416 0.000000094 15 6 -0.000000353 0.000000650 -0.000000122 16 6 0.000000018 0.000000215 -0.000000051 17 6 -0.000000121 0.000000074 -0.000000134 18 6 -0.000000152 -0.000000272 -0.000000070 19 6 -0.000000379 -0.000001542 -0.000000800 20 6 -0.000000183 -0.000000528 -0.000000314 21 6 -0.000000135 -0.000000734 -0.000000419 22 6 -0.000000061 -0.000001097 -0.000000590 23 6 -0.000000418 -0.000001146 -0.000000660 24 6 -0.000000478 -0.000000975 -0.000000643 25 6 -0.000000274 -0.000000711 -0.000000460 26 6 0.000000106 0.000000520 0.000000252 27 6 -0.000000011 0.000000454 0.000000055 28 6 -0.000000079 0.000000653 0.000000216 29 6 0.000000103 0.000000984 0.000000337 30 6 0.000000205 0.000001032 0.000000436 31 6 0.000000123 0.000000855 0.000000393 32 1 0.000000642 -0.000000789 0.000000384 33 1 0.000000659 0.000000236 0.000000726 34 1 -0.000000159 -0.000000153 0.000000089 35 1 0.000000001 0.000000738 0.000000216 36 1 -0.000000042 -0.000000073 -0.000000060 37 1 -0.000000058 -0.000000606 -0.000000223 38 1 -0.000000145 -0.000001201 -0.000000510 39 1 -0.000000502 -0.000001110 -0.000000779 40 1 -0.000000400 -0.000000531 -0.000000545 41 1 -0.000000142 0.000000251 -0.000000060 42 1 0.000000071 0.000001113 0.000000417 43 1 0.000000254 0.000001259 0.000000635 44 1 0.000000437 0.000000361 0.000000473 45 1 0.000000325 0.000000019 0.000000382 46 1 -0.000000487 0.000000493 -0.000000324 47 1 -0.000000482 0.000000799 -0.000000217 48 1 -0.000000371 0.000000874 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 4.55D-12 DEPred=-1.57D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00265 0.00300 0.00394 0.00458 Eigenvalues --- 0.00806 0.00946 0.01267 0.01413 0.01632 Eigenvalues --- 0.01795 0.01917 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02140 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02272 0.02302 0.02413 Eigenvalues --- 0.02466 0.02491 0.03100 0.04572 0.04652 Eigenvalues --- 0.04887 0.05084 0.05470 0.05553 0.05582 Eigenvalues --- 0.05742 0.06005 0.06116 0.06688 0.07173 Eigenvalues --- 0.07385 0.08497 0.08603 0.09871 0.12576 Eigenvalues --- 0.15055 0.15485 0.15826 0.15885 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16019 Eigenvalues --- 0.16020 0.16132 0.16146 0.16859 0.18482 Eigenvalues --- 0.19030 0.19227 0.20731 0.21964 0.22060 Eigenvalues --- 0.22280 0.22815 0.22968 0.23338 0.23755 Eigenvalues --- 0.23997 0.24597 0.24680 0.24796 0.24960 Eigenvalues --- 0.25067 0.25109 0.25811 0.26205 0.26492 Eigenvalues --- 0.27256 0.28339 0.29402 0.29506 0.30956 Eigenvalues --- 0.32172 0.33578 0.34443 0.34484 0.34529 Eigenvalues --- 0.34597 0.34684 0.34808 0.35050 0.35350 Eigenvalues --- 0.35416 0.35442 0.35470 0.35491 0.35562 Eigenvalues --- 0.35690 0.35917 0.35976 0.36401 0.36953 Eigenvalues --- 0.39520 0.40538 0.41265 0.41892 0.42334 Eigenvalues --- 0.42886 0.43918 0.45360 0.45710 0.46622 Eigenvalues --- 0.46790 0.46795 0.47095 0.47513 0.47577 Eigenvalues --- 0.47965 0.48667 0.49169 0.50925 0.51527 Eigenvalues --- 0.52308 0.53738 0.54123 0.56083 0.59217 Eigenvalues --- 0.63879 0.67625 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.95063614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08789349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00001 0.00001 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.642115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119619 10.938336 5.949373 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765256 4.201910 11.975030 10 6 0 3.039174 11.819619 5.596133 11 6 0 1.470160 12.222812 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684184 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789970 10.913497 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266329 5.347856 9.013788 25 6 0 1.326192 5.922768 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333108 10.497241 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875811 6.102686 33 1 0 0.819203 12.621161 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142132 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020122 6.779541 10.485429 38 1 0 0.631352 5.743181 11.980536 39 1 0 3.191579 4.950851 8.610002 40 1 0 1.514932 5.971671 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261063 6.515248 3.636677 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931010 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380983 9 N 9.349677 12.700829 13.150267 9.016923 10.175157 10 C 7.212566 5.853086 6.192063 4.070754 2.082825 11 C 6.597604 4.029089 5.272005 3.817868 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075901 7.048703 22 C 6.074299 9.959002 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210977 6.768347 8.007233 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997379 8.968453 4.473593 6.123615 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354766 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837452 4.794722 3.124972 33 H 6.782681 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449029 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743920 11.363589 6.577997 7.298240 38 H 6.770951 10.821202 12.678315 7.984216 8.807362 39 H 7.122506 9.756668 9.744005 5.799746 7.475707 40 H 4.925970 7.377604 7.958801 3.626027 5.627432 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315877 6.154669 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186735 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603048 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028379 8.039318 2.306679 7.760709 7.344408 18 C 5.242648 7.370884 1.378628 6.862795 6.549245 19 C 8.252542 10.400561 6.487083 1.163107 9.112929 20 C 5.632518 7.872644 2.462875 5.393382 6.856325 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520635 4.877819 3.510173 8.339919 23 C 7.197327 9.410074 5.090055 2.592275 8.176553 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543396 7.742716 2.871081 4.833950 6.659321 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494139 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220027 31 C 4.916578 4.881691 5.366661 12.575045 5.443477 32 H 2.100892 2.150984 6.359927 9.665675 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251704 5.040940 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908643 9.115422 4.073362 5.635861 8.110825 38 H 8.098118 10.329695 5.836083 3.492405 9.136811 39 H 6.639129 8.699401 4.891986 3.494772 7.502441 40 H 5.135362 7.229796 2.524959 5.648040 6.229164 41 H 4.196340 4.568183 4.926724 10.706387 4.597905 42 H 7.135012 6.263844 8.282896 14.922188 7.144155 43 H 6.722185 6.106760 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749585 46 H 5.645384 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930861 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213434 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262768 7.492121 7.596449 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384619 6.840153 6.599873 6.599408 6.872788 25 C 7.406799 5.641354 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922524 34 H 4.400231 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636452 7.297523 6.941228 7.075228 7.214656 40 H 6.860276 5.154857 4.628411 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943549 7.060157 8.909907 7.156935 33 H 5.732497 7.626436 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142263 5.011104 9.887906 6.132713 45 H 2.554875 3.925592 3.539289 8.134949 4.485698 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395246 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034268 7.925750 6.715111 27 C 8.701212 9.609097 9.364008 8.142002 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418517 29 C 10.848527 11.856185 11.712667 10.522983 9.381387 30 C 10.332888 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886794 32 H 7.930557 8.381541 8.115139 7.353352 6.843881 33 H 9.104145 10.069955 10.132488 9.232150 8.174448 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668639 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419771 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255976 8.569513 7.792934 6.556465 45 H 5.425954 6.527299 6.827123 6.108560 4.918109 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104807 4.099195 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526914 38 H 10.057746 10.632963 12.018660 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598643 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747117 8.548861 5.221554 5.207273 37 H 9.149661 8.385505 9.278767 5.635457 6.817831 38 H 11.045396 9.135767 10.909098 7.025663 8.942895 39 H 9.444214 7.408425 9.509027 5.021432 8.084456 40 H 7.128764 6.481465 7.589325 2.755672 5.630269 41 H 3.369568 5.286248 4.249566 3.171777 4.523268 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331112 5.431301 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144307 11.547112 9.237941 44 H 6.033361 7.108792 9.063420 8.307997 6.114548 45 H 4.831133 5.527613 7.345634 6.680169 4.606850 46 H 5.808383 6.877570 8.454211 6.377347 4.041411 47 H 5.372543 6.965285 8.864657 7.544044 5.156746 48 H 6.703196 8.112408 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188690940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3124 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000037 0.000000337 0.000000178 2 9 0.000000324 0.000000892 0.000000522 3 9 -0.000000114 0.000000583 0.000000020 4 8 -0.000000032 -0.000000014 -0.000000039 5 7 0.000000348 -0.000000162 0.000000623 6 7 0.000000437 -0.000000384 0.000000267 7 7 0.000000923 -0.000000301 0.000000726 8 7 -0.000000059 -0.000000047 -0.000000219 9 7 -0.000000433 -0.000001805 -0.000000946 10 6 0.000000595 -0.000000419 0.000000337 11 6 0.000000584 -0.000000113 0.000000530 12 6 0.000000428 0.000000215 0.000000319 13 6 0.000000015 0.000000294 0.000000160 14 6 -0.000000081 0.000000440 0.000000040 15 6 -0.000000423 0.000000737 -0.000000150 16 6 -0.000000200 0.000000320 0.000000017 17 6 -0.000000129 0.000000045 -0.000000138 18 6 -0.000000183 -0.000000197 -0.000000113 19 6 -0.000000387 -0.000001510 -0.000000826 20 6 -0.000000210 -0.000000525 -0.000000435 21 6 -0.000000182 -0.000000735 -0.000000354 22 6 -0.000000275 -0.000001049 -0.000000481 23 6 -0.000000266 -0.000001235 -0.000000632 24 6 -0.000000360 -0.000000983 -0.000000687 25 6 -0.000000375 -0.000000612 -0.000000560 26 6 0.000000053 0.000000538 0.000000162 27 6 -0.000000035 0.000000436 0.000000102 28 6 -0.000000105 0.000000724 0.000000124 29 6 0.000000103 0.000000940 0.000000352 30 6 0.000000165 0.000001025 0.000000551 31 6 0.000000111 0.000000853 0.000000361 32 1 0.000000634 -0.000000804 0.000000396 33 1 0.000000621 0.000000305 0.000000662 34 1 -0.000000106 -0.000000077 -0.000000115 35 1 0.000000042 0.000000730 0.000000221 36 1 -0.000000099 -0.000000048 -0.000000114 37 1 -0.000000035 -0.000000673 -0.000000233 38 1 -0.000000168 -0.000001221 -0.000000508 39 1 -0.000000481 -0.000001081 -0.000000798 40 1 -0.000000362 -0.000000513 -0.000000504 41 1 -0.000000154 0.000000240 -0.000000045 42 1 0.000000071 0.000001129 0.000000395 43 1 0.000000269 0.000001265 0.000000622 44 1 0.000000445 0.000000348 0.000000565 45 1 0.000000328 -0.000000009 0.000000296 46 1 -0.000000447 0.000000475 -0.000000304 47 1 -0.000000457 0.000000800 -0.000000226 48 1 -0.000000369 0.000000845 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000529 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 0.000000034 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -3.27D-11 DEPred=-1.64D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00306 0.00396 0.00489 Eigenvalues --- 0.00799 0.00940 0.01253 0.01420 0.01631 Eigenvalues --- 0.01796 0.01917 0.02041 0.02068 0.02073 Eigenvalues --- 0.02129 0.02139 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02211 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02272 0.02301 0.02412 Eigenvalues --- 0.02466 0.02490 0.03095 0.04566 0.04654 Eigenvalues --- 0.04867 0.05081 0.05473 0.05552 0.05578 Eigenvalues --- 0.05778 0.05974 0.06112 0.06685 0.07177 Eigenvalues --- 0.07387 0.08492 0.08599 0.09858 0.12576 Eigenvalues --- 0.15055 0.15505 0.15799 0.15876 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16020 0.16130 0.16152 0.16873 0.18433 Eigenvalues --- 0.19008 0.19234 0.20691 0.21980 0.22065 Eigenvalues --- 0.22148 0.22784 0.22970 0.23347 0.23762 Eigenvalues --- 0.23999 0.24570 0.24677 0.24798 0.24963 Eigenvalues --- 0.25069 0.25107 0.25815 0.26204 0.26455 Eigenvalues --- 0.27259 0.28355 0.29403 0.29535 0.30969 Eigenvalues --- 0.32148 0.33587 0.34436 0.34481 0.34525 Eigenvalues --- 0.34577 0.34683 0.34809 0.35056 0.35349 Eigenvalues --- 0.35416 0.35442 0.35471 0.35490 0.35564 Eigenvalues --- 0.35690 0.35927 0.35976 0.36390 0.36936 Eigenvalues --- 0.39517 0.40516 0.41245 0.41900 0.42329 Eigenvalues --- 0.42864 0.43867 0.45355 0.45597 0.46613 Eigenvalues --- 0.46785 0.46793 0.47008 0.47525 0.47596 Eigenvalues --- 0.47966 0.48690 0.49166 0.50858 0.51481 Eigenvalues --- 0.52212 0.53713 0.54111 0.56106 0.59218 Eigenvalues --- 0.63915 0.67571 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.13127720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08679520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.378844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352718 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119616 10.938331 5.949388 7 7 0 2.690779 12.639385 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765266 4.201930 11.975032 10 6 0 3.039183 11.819600 5.596146 11 6 0 1.470186 12.222791 4.280605 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277735 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365459 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266350 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875788 6.102707 33 1 0 0.819242 12.621138 3.514909 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733581 7.069881 8.959577 37 1 0 -1.020154 6.779477 10.485422 38 1 0 0.631325 5.743126 11.980529 39 1 0 3.191614 4.950926 8.610011 40 1 0 1.514962 5.971736 7.106328 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369395 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444976 3.889968 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206968 3.088520 1.350426 7 N 7.631362 5.337295 5.675142 4.507053 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150263 9.016920 10.175140 10 C 7.212570 5.853095 6.192079 4.070748 2.082826 11 C 6.597620 4.029098 5.271991 3.817851 1.345972 12 C 4.088580 3.016210 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.174994 20 C 3.983144 7.641963 9.476518 4.753337 6.055170 21 C 4.699786 8.733156 10.833276 6.075912 7.048721 22 C 6.074299 9.959011 11.629712 6.963142 7.959523 23 C 6.765145 10.226127 11.210975 6.768345 8.007220 24 C 6.297210 9.317115 9.905925 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837475 4.794719 3.124972 33 H 6.782703 3.424330 5.081031 4.308423 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743942 11.363606 6.578017 7.298280 38 H 6.770949 10.821216 12.678328 7.984230 8.807387 39 H 7.122508 9.756650 9.743983 5.799722 7.475650 40 H 4.925973 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153644 2.315876 6.154666 3.361514 2.072642 45 H 3.494993 3.844202 6.773016 2.723601 2.043562 46 H 4.209500 4.652273 5.472441 2.627843 5.186465 47 H 3.464350 4.390144 6.573532 3.944379 5.962189 48 H 4.611211 3.469283 4.882162 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962243 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252518 10.400527 6.487083 1.163107 9.112895 20 C 5.632505 7.872630 2.462875 5.393382 6.856307 21 C 6.543056 8.796597 3.732602 4.832374 7.721788 22 C 7.268865 9.520640 4.877821 3.510173 8.339921 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376913 8.549013 4.252045 3.511258 7.359380 25 C 5.543348 7.742661 2.871078 4.833950 6.659264 26 C 4.030780 4.384340 4.428572 11.349542 4.665403 27 C 4.406750 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533951 12.828817 5.644503 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881699 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665629 1.081882 33 H 3.232569 2.148953 6.167524 12.293730 3.146768 34 H 3.251700 5.040922 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927709 3.350617 7.717067 8.197396 37 H 6.908678 9.115466 4.073368 5.635860 8.110862 38 H 8.098137 10.329718 5.836086 3.492406 9.136830 39 H 6.639059 8.699314 4.891982 3.494773 7.502353 40 H 5.135288 7.229712 2.524953 5.648040 6.229078 41 H 4.196357 4.568171 4.926722 10.706383 4.597913 42 H 7.135030 6.263851 8.282895 14.922185 7.144174 43 H 6.722197 6.106774 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088091 10.981602 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638747 6.678418 47 H 6.640983 7.930856 3.470236 10.544969 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284208 4.933881 5.478599 21 C 8.381622 6.411729 6.529594 6.146631 6.769432 22 C 9.262779 7.492137 7.596458 7.344970 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934406 24 C 8.384573 6.840133 6.599860 6.599407 6.872799 25 C 7.406755 5.641333 5.344383 5.237345 5.562449 26 C 3.317687 2.518222 1.524997 2.537944 2.998285 27 C 3.744883 3.587160 2.534395 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376790 4.399717 3.851667 4.424464 4.635645 31 C 3.681186 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621556 6.564242 6.821445 6.313057 7.047300 38 H 10.098444 8.352988 8.558078 8.275879 8.863998 39 H 8.636382 7.297489 6.941207 7.075224 7.214670 40 H 6.860204 5.154817 4.628384 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817916 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060143 8.909864 7.156912 33 H 5.732500 7.626453 7.224901 11.301359 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767096 4.797415 4.188656 8.574384 5.084867 47 H 2.690677 4.482419 4.395244 9.434634 5.581538 48 H 3.436327 5.707073 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925738 6.715098 27 C 8.701222 9.609105 9.364006 8.141989 7.057322 28 C 10.084505 10.992485 10.722788 9.478697 8.418505 29 C 10.848537 11.856193 11.712666 10.522971 9.381376 30 C 10.332899 11.440596 11.459996 10.364844 9.134177 31 C 8.979208 10.110795 10.191784 9.149164 7.886783 32 H 7.930563 8.381538 8.115101 7.353282 6.843817 33 H 9.104167 10.069969 10.132473 9.232108 8.174409 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252797 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922299 12.749783 11.539426 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556449 45 H 5.425978 6.527317 6.827123 6.108543 4.918089 46 H 6.441716 7.429044 7.308099 6.150830 4.920403 47 H 6.779214 7.935561 8.090680 7.125562 5.813463 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449316 7.212633 7.220861 33 H 3.166473 3.691031 4.104778 4.099175 3.622095 34 H 3.196111 3.611471 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146017 10.516532 11.167035 10.526934 38 H 10.057761 10.632977 12.018673 12.853067 12.391364 39 H 8.148491 8.179859 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666549 3.192118 3.927098 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026377 4.977342 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747112 8.548883 5.221556 5.207273 37 H 9.149682 8.385537 9.278816 5.635475 6.817839 38 H 11.045410 9.135782 10.909128 7.025675 8.942899 39 H 9.444194 7.408326 9.508962 5.021412 8.084450 40 H 7.128743 6.481374 7.589259 2.755639 5.630264 41 H 3.369568 5.286262 4.249534 3.171777 4.523268 42 H 3.390737 7.995288 4.866318 6.933455 6.065734 43 H 2.136404 8.009667 4.124305 6.557336 4.578001 44 H 2.810308 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421938 6.262543 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807151 10.090451 7.331089 5.431273 42 H 11.095784 12.250126 13.924528 11.573553 9.489868 43 H 9.732365 11.175785 13.144321 11.547093 9.237921 44 H 6.033380 7.108835 9.063448 8.307968 6.114515 45 H 4.831146 5.527655 7.345662 6.680138 4.606811 46 H 5.808377 6.877565 8.454209 6.377365 4.041434 47 H 5.372532 6.965269 8.864647 7.544068 5.156774 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908321 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191144100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000090 0.000000411 0.000000069 2 9 0.000000257 0.000000911 0.000000526 3 9 -0.000000160 0.000000610 0.000000029 4 8 -0.000000082 0.000000063 -0.000000175 5 7 0.000000581 0.000000036 0.000000315 6 7 0.000000521 -0.000000458 0.000000427 7 7 0.000000537 -0.000000239 0.000000456 8 7 -0.000000241 0.000000001 -0.000000135 9 7 -0.000000465 -0.000001785 -0.000000979 10 6 0.000000594 -0.000000667 0.000000510 11 6 0.000000597 0.000000052 0.000000653 12 6 0.000000350 0.000000067 0.000000356 13 6 0.000000105 0.000000393 0.000000132 14 6 -0.000000087 0.000000456 0.000000070 15 6 -0.000000358 0.000000650 -0.000000144 16 6 -0.000000032 0.000000233 -0.000000023 17 6 -0.000000046 0.000000033 -0.000000114 18 6 -0.000000118 -0.000000240 -0.000000168 19 6 -0.000000380 -0.000001536 -0.000000809 20 6 -0.000000211 -0.000000518 -0.000000353 21 6 -0.000000122 -0.000000735 -0.000000398 22 6 -0.000000133 -0.000001069 -0.000000555 23 6 -0.000000397 -0.000001153 -0.000000679 24 6 -0.000000459 -0.000000976 -0.000000675 25 6 -0.000000301 -0.000000703 -0.000000470 26 6 0.000000102 0.000000518 0.000000238 27 6 -0.000000045 0.000000463 0.000000087 28 6 -0.000000049 0.000000652 0.000000194 29 6 0.000000083 0.000000978 0.000000334 30 6 0.000000180 0.000001042 0.000000457 31 6 0.000000159 0.000000833 0.000000408 32 1 0.000000695 -0.000000779 0.000000406 33 1 0.000000696 0.000000235 0.000000749 34 1 -0.000000130 -0.000000115 -0.000000030 35 1 0.000000001 0.000000720 0.000000219 36 1 -0.000000067 -0.000000067 -0.000000060 37 1 -0.000000060 -0.000000619 -0.000000228 38 1 -0.000000152 -0.000001207 -0.000000512 39 1 -0.000000498 -0.000001102 -0.000000784 40 1 -0.000000394 -0.000000523 -0.000000525 41 1 -0.000000144 0.000000248 -0.000000065 42 1 0.000000071 0.000001119 0.000000406 43 1 0.000000260 0.000001260 0.000000630 44 1 0.000000443 0.000000344 0.000000501 45 1 0.000000326 0.000000010 0.000000341 46 1 -0.000000487 0.000000488 -0.000000321 47 1 -0.000000481 0.000000800 -0.000000215 48 1 -0.000000371 0.000000866 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000529 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 0.000000032 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 4.32D-11 DEPred=-9.38D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00209 0.00263 0.00300 0.00393 0.00459 Eigenvalues --- 0.00805 0.00946 0.01266 0.01414 0.01631 Eigenvalues --- 0.01796 0.01918 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02140 0.02157 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02272 0.02302 0.02413 Eigenvalues --- 0.02466 0.02491 0.03101 0.04572 0.04653 Eigenvalues --- 0.04887 0.05085 0.05470 0.05554 0.05581 Eigenvalues --- 0.05739 0.06004 0.06115 0.06684 0.07173 Eigenvalues --- 0.07385 0.08497 0.08609 0.09874 0.12575 Eigenvalues --- 0.15059 0.15493 0.15826 0.15887 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16019 Eigenvalues --- 0.16020 0.16133 0.16148 0.16861 0.18491 Eigenvalues --- 0.19037 0.19229 0.20715 0.21968 0.22062 Eigenvalues --- 0.22262 0.22814 0.22972 0.23338 0.23751 Eigenvalues --- 0.23998 0.24587 0.24682 0.24797 0.24961 Eigenvalues --- 0.25068 0.25109 0.25813 0.26210 0.26482 Eigenvalues --- 0.27256 0.28363 0.29404 0.29516 0.30957 Eigenvalues --- 0.32161 0.33583 0.34443 0.34484 0.34528 Eigenvalues --- 0.34599 0.34683 0.34808 0.35056 0.35350 Eigenvalues --- 0.35416 0.35442 0.35471 0.35491 0.35564 Eigenvalues --- 0.35690 0.35918 0.35976 0.36394 0.36970 Eigenvalues --- 0.39525 0.40556 0.41247 0.41883 0.42334 Eigenvalues --- 0.42884 0.43925 0.45361 0.45698 0.46618 Eigenvalues --- 0.46793 0.46802 0.47115 0.47515 0.47583 Eigenvalues --- 0.47962 0.48624 0.49165 0.50933 0.51521 Eigenvalues --- 0.52277 0.53728 0.54116 0.56085 0.59229 Eigenvalues --- 0.63921 0.67602 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.78625167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08541182D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.824553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119619 10.938336 5.949374 7 7 0 2.690753 12.639412 4.570851 8 7 0 -0.488453 7.380321 6.491851 9 7 0 3.765256 4.201911 11.975030 10 6 0 3.039175 11.819618 5.596134 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808752 17 6 0 -2.183379 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365489 10.063858 22 6 0 0.820339 5.789969 10.913497 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266330 5.347859 9.013788 25 6 0 1.326193 5.922770 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875808 6.102687 33 1 0 0.819206 12.621160 3.514928 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211278 8.976483 4.142132 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020124 6.779537 10.485428 38 1 0 0.631351 5.743178 11.980536 39 1 0 3.191581 4.950855 8.610002 40 1 0 1.514933 5.971674 7.106320 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261063 6.515248 3.636677 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206948 3.088516 1.350426 7 N 7.631351 5.337284 5.675147 4.507068 2.192134 8 N 2.556133 5.270496 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150266 9.016922 10.175156 10 C 7.212566 5.853087 6.192064 4.070753 2.082825 11 C 6.597605 4.029090 5.272004 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175009 20 C 3.983144 7.641962 9.476519 4.753337 6.055175 21 C 4.699787 8.733145 10.833268 6.075902 7.048703 22 C 6.074299 9.959002 11.629706 6.963134 7.959512 23 C 6.765144 10.226128 11.210977 6.768346 8.007232 24 C 6.297209 9.317124 9.905937 5.611663 7.147316 25 C 4.981842 7.997378 8.968452 4.473592 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837453 4.794722 3.124972 33 H 6.782682 3.424320 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847540 37 H 4.424022 8.743921 11.363589 6.577998 7.298242 38 H 6.770951 10.821202 12.678316 7.984217 8.807363 39 H 7.122506 9.756667 9.744004 5.799744 7.475703 40 H 4.925970 7.377603 7.958799 3.626025 5.627428 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153625 2.315877 6.154668 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186733 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962277 0.000000 11 C 2.203732 1.321983 5.672340 11.349288 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242647 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400558 6.487083 1.163107 9.112926 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197325 9.410072 5.090055 2.592275 8.176550 24 C 6.376957 8.549068 4.252047 3.511258 7.359437 25 C 5.543392 7.742712 2.871081 4.833950 6.659317 26 C 4.030769 4.384341 4.428573 11.349545 4.665395 27 C 4.406734 4.500223 5.184424 11.515260 4.793932 28 C 5.494141 5.080838 6.533952 12.828820 5.644489 29 C 6.186638 5.536349 7.209795 13.920859 6.317566 30 C 5.925631 5.438104 6.691542 13.794186 6.220029 31 C 4.916578 4.881692 5.366661 12.575045 5.443478 32 H 2.100893 2.150984 6.359926 9.665671 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251704 5.040938 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908645 9.115424 4.073362 5.635861 8.110827 38 H 8.098118 10.329695 5.836083 3.492406 9.136811 39 H 6.639124 8.699395 4.891985 3.494772 7.502435 40 H 5.135357 7.229791 2.524959 5.648040 6.229158 41 H 4.196341 4.568182 4.926724 10.706386 4.597905 42 H 7.135013 6.263845 8.282896 14.922187 7.144156 43 H 6.722186 6.106761 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978077 2.990738 9.638738 6.678421 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789385 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386764 8.973220 8.930557 8.920799 9.263586 20 C 7.394477 5.368948 5.284208 4.933881 5.478596 21 C 8.381604 6.411709 6.529582 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885374 23 C 9.267956 7.684054 7.631082 7.543968 7.934400 24 C 8.384616 6.840151 6.599872 6.599408 6.872789 25 C 7.406796 5.641353 5.344396 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621512 6.564206 6.821424 6.313050 7.047305 38 H 10.098418 8.352963 8.558064 8.275875 8.864000 39 H 8.636447 7.297520 6.941227 7.075228 7.214657 40 H 6.860271 5.154855 4.628409 4.613569 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769879 7.943549 7.060156 8.909904 7.156933 33 H 5.732497 7.626437 7.224897 11.301377 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521051 8.785499 8.671497 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887906 6.132714 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188656 8.574376 5.084864 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034267 7.925749 6.715110 27 C 8.701213 9.609098 9.364008 8.142001 7.057334 28 C 10.084496 10.992477 10.722790 9.478709 8.418516 29 C 10.848528 11.856185 11.712667 10.522982 9.381387 30 C 10.332889 11.440588 11.459997 10.364854 9.134187 31 C 8.979198 10.110786 10.191785 9.149174 7.886794 32 H 7.930557 8.381540 8.115136 7.353347 6.843876 33 H 9.104146 10.069955 10.132487 9.232147 8.174446 34 H 5.107208 6.002232 5.849500 4.732824 3.539560 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668639 7.394877 6.411515 42 H 11.925692 12.922291 12.749785 11.539437 10.419771 43 H 11.064790 12.224686 12.326940 11.277440 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425956 6.527300 6.827123 6.108559 4.918108 46 H 6.441717 7.429042 7.308092 6.150817 4.920390 47 H 6.779221 7.935565 8.090674 7.125547 5.813448 48 H 7.832418 8.935364 8.935485 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449295 7.212612 7.220844 33 H 3.166489 3.691057 4.104805 4.099195 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.145999 10.516514 11.167016 10.526915 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148510 8.179880 9.462091 10.598642 10.582428 40 H 5.896218 6.121875 7.460159 8.471812 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026387 4.977359 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859561 8.747116 8.548863 5.221554 5.207273 37 H 9.149662 8.385506 9.278770 5.635458 6.817832 38 H 11.045397 9.135767 10.909099 7.025664 8.942895 39 H 9.444213 7.408418 9.509023 5.021431 8.084456 40 H 7.128763 6.481459 7.589321 2.755670 5.630269 41 H 3.369568 5.286248 4.249564 3.171777 4.523268 42 H 3.390737 7.995265 4.866336 6.933455 6.065733 43 H 2.136404 8.009649 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247583 7.421939 6.262560 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807134 10.090439 7.331111 5.431299 42 H 11.095783 12.250108 13.924515 11.573572 9.489888 43 H 9.732361 11.175765 13.144307 11.547110 9.237939 44 H 6.033363 7.108795 9.063421 8.307996 6.114546 45 H 4.831134 5.527615 7.345635 6.680167 4.606848 46 H 5.808382 6.877570 8.454211 6.377348 4.041413 47 H 5.372542 6.965284 8.864657 7.544045 5.156748 48 H 6.703195 8.112407 9.924596 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189002450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1350 735. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000021 0.000000348 0.000000145 2 9 0.000000315 0.000000898 0.000000528 3 9 -0.000000123 0.000000584 0.000000023 4 8 -0.000000052 0.000000003 -0.000000035 5 7 0.000000406 -0.000000159 0.000000599 6 7 0.000000412 -0.000000340 0.000000228 7 7 0.000000900 -0.000000241 0.000000643 8 7 -0.000000105 -0.000000029 -0.000000221 9 7 -0.000000402 -0.000001823 -0.000000918 10 6 0.000000590 -0.000000512 0.000000430 11 6 0.000000576 -0.000000136 0.000000581 12 6 0.000000417 0.000000200 0.000000338 13 6 0.000000031 0.000000307 0.000000157 14 6 -0.000000088 0.000000467 0.000000042 15 6 -0.000000398 0.000000715 -0.000000152 16 6 -0.000000152 0.000000302 0.000000014 17 6 -0.000000136 0.000000027 -0.000000102 18 6 -0.000000182 -0.000000175 -0.000000174 19 6 -0.000000631 -0.000001365 -0.000001046 20 6 -0.000000211 -0.000000530 -0.000000414 21 6 -0.000000149 -0.000000763 -0.000000279 22 6 -0.000000095 -0.000001130 -0.000000549 23 6 -0.000000209 -0.000001264 -0.000000575 24 6 -0.000000388 -0.000000998 -0.000000492 25 6 -0.000000300 -0.000000656 -0.000000537 26 6 0.000000050 0.000000531 0.000000181 27 6 -0.000000046 0.000000445 0.000000102 28 6 -0.000000083 0.000000707 0.000000133 29 6 0.000000091 0.000000948 0.000000347 30 6 0.000000162 0.000001031 0.000000533 31 6 0.000000131 0.000000842 0.000000378 32 1 0.000000642 -0.000000789 0.000000387 33 1 0.000000633 0.000000296 0.000000659 34 1 -0.000000100 -0.000000079 -0.000000124 35 1 0.000000031 0.000000722 0.000000221 36 1 -0.000000097 -0.000000052 -0.000000104 37 1 -0.000000062 -0.000000667 -0.000000240 38 1 -0.000000186 -0.000001220 -0.000000547 39 1 -0.000000510 -0.000001050 -0.000000803 40 1 -0.000000370 -0.000000494 -0.000000523 41 1 -0.000000148 0.000000238 -0.000000052 42 1 0.000000071 0.000001127 0.000000397 43 1 0.000000271 0.000001264 0.000000624 44 1 0.000000439 0.000000352 0.000000553 45 1 0.000000327 -0.000000012 0.000000290 46 1 -0.000000461 0.000000477 -0.000000308 47 1 -0.000000465 0.000000801 -0.000000221 48 1 -0.000000371 0.000000850 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000045 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= -1.36D-11 DEPred=-7.82D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00208 0.00252 0.00309 0.00396 0.00508 Eigenvalues --- 0.00796 0.00937 0.01245 0.01423 0.01631 Eigenvalues --- 0.01796 0.01917 0.02041 0.02068 0.02073 Eigenvalues --- 0.02129 0.02138 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02273 0.02300 0.02411 Eigenvalues --- 0.02466 0.02490 0.03092 0.04566 0.04656 Eigenvalues --- 0.04863 0.05080 0.05475 0.05552 0.05577 Eigenvalues --- 0.05799 0.05958 0.06113 0.06683 0.07184 Eigenvalues --- 0.07391 0.08490 0.08596 0.09855 0.12582 Eigenvalues --- 0.15079 0.15511 0.15776 0.15878 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16007 0.16019 Eigenvalues --- 0.16021 0.16130 0.16154 0.16876 0.18396 Eigenvalues --- 0.19000 0.19235 0.20724 0.21974 0.22067 Eigenvalues --- 0.22088 0.22775 0.22974 0.23352 0.23761 Eigenvalues --- 0.23999 0.24549 0.24678 0.24800 0.24962 Eigenvalues --- 0.25069 0.25108 0.25817 0.26202 0.26446 Eigenvalues --- 0.27263 0.28373 0.29406 0.29542 0.30969 Eigenvalues --- 0.32160 0.33581 0.34435 0.34480 0.34522 Eigenvalues --- 0.34570 0.34683 0.34809 0.35067 0.35351 Eigenvalues --- 0.35416 0.35439 0.35470 0.35491 0.35567 Eigenvalues --- 0.35690 0.35932 0.35976 0.36381 0.36933 Eigenvalues --- 0.39507 0.40474 0.41215 0.41871 0.42339 Eigenvalues --- 0.42863 0.43865 0.45350 0.45681 0.46626 Eigenvalues --- 0.46782 0.46797 0.47069 0.47515 0.47580 Eigenvalues --- 0.47958 0.48597 0.49176 0.50867 0.51473 Eigenvalues --- 0.52193 0.53707 0.54104 0.56104 0.59229 Eigenvalues --- 0.63964 0.67577 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.97820454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08166025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00002 -0.00002 -1.56090 D15 2.57599 -0.00000 0.00000 -0.00002 -0.00002 2.57597 D16 0.53708 -0.00000 0.00000 -0.00002 -0.00002 0.53706 D17 1.54685 -0.00000 0.00000 -0.00002 -0.00002 1.54683 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59949 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63840 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12399 D28 0.01381 0.00000 0.00000 -0.00000 -0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.702935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978175 6.697038 2 9 0 -1.998397 10.815042 2.790373 3 9 0 2.386527 9.352712 -0.045699 4 8 0 1.084103 8.429514 4.475448 5 7 0 1.111886 11.211061 5.092799 6 7 0 2.119615 10.938332 5.949391 7 7 0 2.690788 12.639378 4.570846 8 7 0 -0.488455 7.380331 6.491854 9 7 0 3.765267 4.201933 11.975032 10 6 0 3.039186 11.819597 5.596148 11 6 0 1.470195 12.222785 4.280600 12 6 0 -0.110303 10.438754 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367112 7.117285 3.454780 16 6 0 -1.474116 7.894583 5.808755 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981022 4.684202 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110098 6.365444 10.063853 22 6 0 0.820320 5.789929 10.913492 23 6 0 2.016643 5.276178 10.391303 24 6 0 2.266357 5.347917 9.013796 25 6 0 1.326217 5.922823 8.172843 26 6 0 0.068951 9.647074 2.728422 27 6 0 1.185567 9.288432 1.971341 28 6 0 1.298750 9.714390 0.656566 29 6 0 0.333098 10.497236 0.042738 30 6 0 -0.785518 10.862265 0.785312 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993495 11.875785 6.102712 33 1 0 0.819254 12.621130 3.514899 34 1 0 0.904847 7.986692 5.328332 35 1 0 -2.211281 8.976495 4.142139 36 1 0 -2.733582 7.069878 8.959576 37 1 0 -1.020167 6.779450 10.485420 38 1 0 0.631313 5.743101 11.980526 39 1 0 3.191627 4.950954 8.610015 40 1 0 1.514975 5.971762 7.106332 41 1 0 1.959743 8.677228 2.417916 42 1 0 0.455421 10.811350 -0.987689 43 1 0 -1.573383 11.472715 0.357953 44 1 0 -0.940693 11.088955 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485823 6.497254 3.634457 47 1 0 -2.261078 6.515260 3.636682 48 1 0 -1.369399 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444980 3.889969 5.610912 2.849367 0.000000 6 N 5.931012 5.191591 6.206975 3.088521 1.350426 7 N 7.631366 5.337297 5.675142 4.507048 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380974 9 N 9.349678 12.700826 13.150263 9.016920 10.175138 10 C 7.212572 5.853097 6.192086 4.070747 2.082826 11 C 6.597625 4.029100 5.271987 3.817845 1.345972 12 C 4.088584 3.016209 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715814 3.809642 5.598240 2.961784 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343734 9.527854 4.980220 5.923951 18 C 2.543405 6.357612 8.778618 4.076004 5.343198 19 C 8.189469 11.583980 12.250045 7.982083 9.174993 20 C 3.983144 7.641965 9.476518 4.753337 6.055171 21 C 4.699786 8.733161 10.833280 6.075917 7.048732 22 C 6.074299 9.959015 11.629716 6.963146 7.959532 23 C 6.765145 10.226128 11.210974 6.768345 8.007219 24 C 6.297211 9.317112 9.905921 5.611646 7.147270 25 C 4.981845 7.997365 8.968435 4.473572 6.123566 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666801 28 C 7.594936 4.078694 1.344339 4.034952 4.685627 29 C 7.842460 3.617508 2.352515 4.948575 5.159377 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928169 6.837485 4.794719 3.124972 33 H 6.782710 3.424331 5.081020 4.308415 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254366 10.607631 6.044067 6.847554 37 H 4.424020 8.743951 11.363613 6.578026 7.298300 38 H 6.770949 10.821223 12.678334 7.984236 8.807401 39 H 7.122509 9.756644 9.743974 5.799714 7.475631 40 H 4.925975 7.377577 7.958767 3.625982 5.627348 41 H 6.561606 4.513961 2.589947 2.249787 3.780763 42 H 8.875955 4.504996 2.596948 5.992849 6.128869 43 H 7.371091 2.555355 4.509793 5.768628 5.449578 44 H 4.153650 2.315875 6.154666 3.361514 2.072642 45 H 3.494997 3.844201 6.773017 2.723601 2.043561 46 H 4.209497 4.652274 5.472439 2.627844 5.186464 47 H 3.464346 4.390144 6.573530 3.944380 5.962189 48 H 4.611208 3.469283 4.882159 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444735 6.438589 0.000000 9 N 9.186707 11.276832 7.632929 0.000000 10 C 1.321749 1.358184 5.740525 9.962237 0.000000 11 C 2.203732 1.321983 5.672329 11.349261 2.086855 12 C 2.433711 3.603048 3.376434 10.050672 3.472778 13 C 3.299763 4.420368 2.971711 10.014503 4.295688 14 C 4.610607 5.902653 2.477978 10.052248 5.731834 15 C 5.742887 6.943030 3.172546 10.365099 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028377 8.039328 2.306679 7.760711 7.344408 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400521 6.487083 1.163107 9.112889 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543066 8.796608 3.732603 4.832374 7.721798 22 C 7.268873 9.520649 4.877822 3.510173 8.339929 23 C 7.197303 9.410042 5.090056 2.592275 8.176517 24 C 6.376899 8.548996 4.252044 3.511258 7.359363 25 C 5.543334 7.742644 2.871077 4.833950 6.659247 26 C 4.030784 4.384340 4.428572 11.349542 4.665406 27 C 4.406756 4.500217 5.184422 11.515257 4.793947 28 C 5.494165 5.080837 6.533951 12.828817 5.644509 29 C 6.186660 5.536356 7.209795 13.920857 6.317588 30 C 5.925647 5.438115 6.691542 13.794183 6.220047 31 C 4.916591 4.881700 5.366661 12.575043 5.443492 32 H 2.100892 2.150984 6.359906 9.665621 1.081882 33 H 3.232568 2.148952 6.167522 12.293726 3.146768 34 H 3.251700 5.040918 1.913831 8.166090 4.395258 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897803 8.927714 3.350617 7.717067 8.197399 37 H 6.908696 9.115488 4.073370 5.635860 8.110882 38 H 8.098151 10.329735 5.836088 3.492405 9.136845 39 H 6.639038 8.699286 4.891981 3.494773 7.502326 40 H 5.135262 7.229683 2.524951 5.648040 6.229049 41 H 4.196364 4.568169 4.926721 10.706383 4.597917 42 H 7.135036 6.263853 8.282895 14.922185 7.144180 43 H 6.722201 6.106777 7.453148 14.707888 6.988191 44 H 3.261295 3.957250 4.088092 10.981603 4.117854 45 H 2.521027 4.186618 2.766222 9.226174 3.749582 46 H 5.645388 6.978063 2.990744 9.638748 6.678418 47 H 6.640983 7.930854 3.470237 10.544970 7.750374 48 H 6.088574 6.954190 4.179706 11.327557 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389956 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969501 2.522786 1.504290 2.481298 17 C 7.213450 4.789400 4.818327 3.915602 4.672953 18 C 6.677299 4.387648 4.271202 3.671005 4.347085 19 C 10.386739 8.973217 8.930555 8.920800 9.263592 20 C 7.394470 5.368953 5.284209 4.933882 5.478599 21 C 8.381634 6.411739 6.529599 6.146632 6.769431 22 C 9.262788 7.492146 7.596463 7.344972 7.885373 23 C 9.267937 7.684053 7.631082 7.543970 7.934407 24 C 8.384559 6.840127 6.599857 6.599406 6.872802 25 C 7.406741 5.641326 5.344379 5.237344 5.562452 26 C 3.317685 2.518222 1.524997 2.537944 2.998284 27 C 3.744879 3.587160 2.534395 3.622873 3.664784 28 C 4.410789 4.728963 3.809607 4.770380 4.656370 29 C 4.714868 5.089184 4.354289 5.125956 5.094783 30 C 4.376790 4.399717 3.851667 4.424464 4.635644 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641399 33 H 1.081064 2.859775 3.596343 4.874730 5.922510 34 H 4.400210 2.662675 1.923720 2.474488 3.070483 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131237 5.747432 5.877628 4.951776 5.672060 37 H 8.621577 6.564260 6.821455 6.313060 7.047297 38 H 10.098460 8.353000 8.558085 8.275881 8.863996 39 H 8.636359 7.297477 6.941200 7.075222 7.214674 40 H 6.860179 5.154802 4.628374 4.613562 4.790874 41 H 4.034876 3.827193 2.725648 3.862783 3.817915 42 H 5.547682 6.137418 5.438167 6.176641 6.058323 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720723 1.091175 2.189483 2.813676 4.225351 45 H 3.300571 1.091317 2.177498 2.731682 4.177803 46 H 6.084835 4.226140 2.787406 2.170061 1.092424 47 H 6.849297 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429167 2.801109 24 C 5.545172 4.944425 3.764594 2.452724 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865324 6.248110 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992419 8.554671 12.912220 9.548911 30 C 5.875056 8.223350 7.968250 12.734349 9.098616 31 C 4.533759 6.861612 6.616154 11.494363 7.770746 32 H 6.769870 7.943543 7.060140 8.909857 7.156908 33 H 5.732500 7.626459 7.224903 11.301357 8.089865 34 H 2.428735 4.179007 3.163878 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674964 3.408138 39 H 6.187177 5.883435 4.634026 2.675917 3.408514 40 H 3.783597 4.034819 2.687435 4.592981 2.152348 41 H 4.888937 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785505 8.671500 13.629896 9.876670 44 H 3.382602 5.142286 5.011118 9.887906 6.132723 45 H 2.554877 3.925608 3.539298 8.134949 4.485705 46 H 2.767096 4.797413 4.188656 8.574385 5.084867 47 H 2.690676 4.482415 4.395243 9.434635 5.581537 48 H 3.436327 5.707071 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079510 9.034267 7.925734 6.715094 27 C 8.701227 9.609109 9.364006 8.141985 7.057317 28 C 10.084509 10.992489 10.722788 9.478693 8.418500 29 C 10.848542 11.856197 11.712666 10.522967 9.381372 30 C 10.332904 11.440600 11.459997 10.364840 9.134173 31 C 8.979214 10.110799 10.191784 9.149161 7.886779 32 H 7.930571 8.381545 8.115095 7.353263 6.843798 33 H 9.104180 10.069979 10.132471 9.232096 8.174397 34 H 5.107222 6.002243 5.849499 4.732809 3.539541 35 H 6.804356 8.074406 8.403555 7.546447 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251602 9.044865 8.668637 7.394859 6.411496 42 H 11.925706 12.922303 12.749783 11.539422 10.419756 43 H 11.064805 12.224699 12.326940 11.277427 10.014064 44 H 7.097216 8.256004 8.569516 7.792914 6.556444 45 H 5.425990 6.527327 6.827125 6.108537 4.918083 46 H 6.441714 7.429042 7.308100 6.150834 4.920407 47 H 6.779209 7.935557 8.090680 7.125567 5.813468 48 H 7.832417 8.935365 8.935492 7.822531 6.540331 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635160 5.625574 6.449324 7.212641 7.220867 33 H 3.166466 3.691021 4.104768 4.099168 3.622091 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341491 9.146026 10.516540 11.167043 10.526943 38 H 10.057767 10.632984 12.018680 12.853073 12.391370 39 H 8.148483 8.179851 9.462063 10.598615 10.582403 40 H 5.896185 6.121841 7.460127 8.471782 8.316524 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653789 4.733128 5.437916 5.221184 47 H 4.007771 4.726860 5.638076 5.958381 5.404077 48 H 2.666549 3.192117 3.927097 4.233652 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481671 0.000000 33 H 3.117907 4.162706 0.000000 34 H 4.435404 5.026376 4.977336 0.000000 35 H 2.834333 7.123832 4.781311 3.478077 0.000000 36 H 7.859567 8.747113 8.548892 5.221557 5.207273 37 H 9.149691 8.385556 9.278838 5.635483 6.817842 38 H 11.045417 9.135796 10.909144 7.025682 8.942901 39 H 9.444188 7.408296 9.508940 5.021405 8.084448 40 H 7.128734 6.481342 7.589236 2.755627 5.630261 41 H 3.369568 5.286269 4.249524 3.171776 4.523268 42 H 3.390737 7.995297 4.866310 6.933455 6.065734 43 H 2.136404 8.009672 4.124303 6.557336 4.578001 44 H 2.810308 5.155504 2.679653 3.643637 2.559926 45 H 4.108168 4.599312 3.788112 2.557236 3.021666 46 H 4.247580 7.421939 6.262537 2.649831 3.062936 47 H 4.427273 8.598616 6.839950 3.879416 2.513094 48 H 3.063716 7.888865 5.746266 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312648 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302391 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807158 10.090457 7.331080 5.431262 42 H 11.095785 12.250134 13.924535 11.573546 9.489859 43 H 9.732367 11.175794 13.144328 11.547086 9.237914 44 H 6.033387 7.108853 9.063462 8.307958 6.114502 45 H 4.831151 5.527674 7.345676 6.680127 4.606796 46 H 5.808375 6.877562 8.454206 6.377371 4.041442 47 H 5.372528 6.965261 8.864642 7.544075 5.156785 48 H 6.703188 8.112403 9.924594 8.087637 5.702790 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494718 6.392307 6.055863 4.767125 4.408844 47 H 4.896409 6.871722 5.983256 4.908323 4.823644 48 H 3.556899 5.129985 4.541113 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191269356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000023 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2631 2515. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000083 0.000000391 0.000000103 2 9 0.000000248 0.000000907 0.000000526 3 9 -0.000000163 0.000000620 0.000000020 4 8 -0.000000025 0.000000048 -0.000000297 5 7 0.000000429 -0.000000001 0.000000241 6 7 0.000000657 -0.000000465 0.000000556 7 7 0.000000511 -0.000000337 0.000000527 8 7 -0.000000278 0.000000042 -0.000000225 9 7 -0.000000525 -0.000001745 -0.000001039 10 6 0.000000594 -0.000000594 0.000000393 11 6 0.000000720 0.000000158 0.000000705 12 6 0.000000335 -0.000000025 0.000000329 13 6 0.000000112 0.000000470 0.000000127 14 6 -0.000000085 0.000000406 0.000000096 15 6 -0.000000357 0.000000655 -0.000000120 16 6 0.000000016 0.000000213 -0.000000045 17 6 -0.000000092 0.000000073 -0.000000152 18 6 -0.000000132 -0.000000287 -0.000000044 19 6 -0.000000168 -0.000001668 -0.000000609 20 6 -0.000000198 -0.000000519 -0.000000328 21 6 -0.000000170 -0.000000707 -0.000000474 22 6 -0.000000211 -0.000001027 -0.000000548 23 6 -0.000000447 -0.000001132 -0.000000679 24 6 -0.000000477 -0.000000951 -0.000000824 25 6 -0.000000319 -0.000000688 -0.000000486 26 6 0.000000112 0.000000517 0.000000244 27 6 -0.000000010 0.000000452 0.000000056 28 6 -0.000000088 0.000000653 0.000000225 29 6 0.000000109 0.000000984 0.000000330 30 6 0.000000205 0.000001032 0.000000441 31 6 0.000000115 0.000000858 0.000000394 32 1 0.000000649 -0.000000786 0.000000385 33 1 0.000000669 0.000000238 0.000000733 34 1 -0.000000157 -0.000000156 0.000000096 35 1 0.000000001 0.000000743 0.000000212 36 1 -0.000000038 -0.000000074 -0.000000060 37 1 -0.000000044 -0.000000612 -0.000000226 38 1 -0.000000143 -0.000001207 -0.000000477 39 1 -0.000000472 -0.000001125 -0.000000782 40 1 -0.000000400 -0.000000533 -0.000000527 41 1 -0.000000146 0.000000254 -0.000000061 42 1 0.000000071 0.000001113 0.000000416 43 1 0.000000251 0.000001260 0.000000634 44 1 0.000000438 0.000000361 0.000000472 45 1 0.000000323 0.000000023 0.000000384 46 1 -0.000000485 0.000000495 -0.000000323 47 1 -0.000000482 0.000000797 -0.000000218 48 1 -0.000000370 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000532 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 0.000000050 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= 1.05D-11 DEPred=-1.70D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00300 0.00394 0.00459 Eigenvalues --- 0.00806 0.00946 0.01267 0.01416 0.01632 Eigenvalues --- 0.01796 0.01918 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02140 0.02157 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02244 0.02255 0.02273 0.02302 0.02413 Eigenvalues --- 0.02467 0.02491 0.03100 0.04574 0.04653 Eigenvalues --- 0.04892 0.05085 0.05472 0.05554 0.05582 Eigenvalues --- 0.05740 0.06009 0.06122 0.06682 0.07181 Eigenvalues --- 0.07388 0.08497 0.08607 0.09881 0.12577 Eigenvalues --- 0.15060 0.15493 0.15812 0.15890 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16019 Eigenvalues --- 0.16022 0.16133 0.16148 0.16863 0.18487 Eigenvalues --- 0.19039 0.19230 0.20749 0.21960 0.22062 Eigenvalues --- 0.22274 0.22813 0.22977 0.23339 0.23754 Eigenvalues --- 0.23997 0.24585 0.24687 0.24801 0.24960 Eigenvalues --- 0.25068 0.25110 0.25814 0.26223 0.26472 Eigenvalues --- 0.27257 0.28379 0.29409 0.29525 0.30954 Eigenvalues --- 0.32172 0.33572 0.34444 0.34485 0.34529 Eigenvalues --- 0.34598 0.34683 0.34808 0.35057 0.35350 Eigenvalues --- 0.35416 0.35439 0.35470 0.35491 0.35568 Eigenvalues --- 0.35690 0.35924 0.35976 0.36402 0.36961 Eigenvalues --- 0.39526 0.40517 0.41294 0.41894 0.42335 Eigenvalues --- 0.42892 0.43940 0.45362 0.45679 0.46610 Eigenvalues --- 0.46794 0.46803 0.47129 0.47497 0.47577 Eigenvalues --- 0.47959 0.48598 0.49154 0.50992 0.51522 Eigenvalues --- 0.52310 0.53741 0.54115 0.56086 0.59217 Eigenvalues --- 0.63965 0.67622 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.36004668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08760137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.795256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119619 10.938337 5.949373 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765255 4.201909 11.975030 10 6 0 3.039174 11.819620 5.596133 11 6 0 1.470159 12.222812 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684183 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789971 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266329 5.347855 9.013788 25 6 0 1.326192 5.922767 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875811 6.102685 33 1 0 0.819203 12.621162 3.514929 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211277 8.976482 4.142131 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020121 6.779542 10.485429 38 1 0 0.631353 5.743182 11.980537 39 1 0 3.191578 4.950850 8.610002 40 1 0 1.514931 5.971669 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255086 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261062 6.515248 3.636676 48 1 0 -1.369380 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931010 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380983 9 N 9.349677 12.700828 13.150267 9.016923 10.175158 10 C 7.212566 5.853086 6.192063 4.070754 2.082825 11 C 6.597604 4.029088 5.272005 3.817868 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250049 7.982085 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075901 7.048702 22 C 6.074299 9.959001 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210977 6.768347 8.007234 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997379 8.968453 4.473594 6.123616 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354766 4.068523 3.687353 3.687191 32 H 7.998005 6.928158 6.837451 4.794722 3.124972 33 H 6.782680 3.424319 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449029 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363588 6.577997 7.298239 38 H 6.770951 10.821201 12.678315 7.984216 8.807361 39 H 7.122506 9.756669 9.744006 5.799746 7.475708 40 H 4.925969 7.377604 7.958801 3.626028 5.627433 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315877 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773014 2.723599 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469287 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186736 11.276876 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962281 0.000000 11 C 2.203732 1.321983 5.672341 11.349291 2.086854 12 C 2.433713 3.603048 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742883 6.943038 3.172542 10.365090 6.790631 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028379 8.039318 2.306679 7.760709 7.344408 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632519 7.872645 2.462875 5.393382 6.856326 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520635 4.877819 3.510173 8.339920 23 C 7.197327 9.410075 5.090055 2.592275 8.176553 24 C 6.376962 8.549073 4.252047 3.511258 7.359442 25 C 5.543397 7.742717 2.871081 4.833950 6.659322 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494139 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220027 31 C 4.916577 4.881691 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251705 5.040940 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897803 8.927699 3.350617 7.717063 8.197396 37 H 6.908643 9.115422 4.073362 5.635861 8.110825 38 H 8.098117 10.329695 5.836083 3.492405 9.136811 39 H 6.639130 8.699402 4.891986 3.494772 7.502442 40 H 5.135363 7.229798 2.524959 5.648040 6.229165 41 H 4.196340 4.568183 4.926724 10.706387 4.597905 42 H 7.135012 6.263844 8.282896 14.922188 7.144155 43 H 6.722185 6.106760 7.453148 14.707891 6.988170 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645384 6.978078 2.990738 9.638737 6.678422 47 H 6.640982 7.930861 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213434 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262768 7.492121 7.596449 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384620 6.840153 6.599873 6.599408 6.872788 25 C 7.406800 5.641355 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376787 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400232 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621509 6.564203 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636453 7.297523 6.941229 7.075228 7.214656 40 H 6.860277 5.154858 4.628411 4.613569 4.790851 41 H 4.034900 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127441 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943550 7.060158 8.909908 7.156936 33 H 5.732497 7.626436 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729839 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142263 5.011103 9.887906 6.132713 45 H 2.554875 3.925592 3.539289 8.134949 4.485698 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395246 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079496 9.034268 7.925750 6.715111 27 C 8.701212 9.609097 9.364008 8.142003 7.057336 28 C 10.084495 10.992477 10.722790 9.478710 8.418518 29 C 10.848527 11.856184 11.712668 10.522983 9.381388 30 C 10.332888 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886795 32 H 7.930558 8.381542 8.115140 7.353353 6.843882 33 H 9.104144 10.069955 10.132488 9.232151 8.174449 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668640 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255976 8.569513 7.792934 6.556465 45 H 5.425954 6.527298 6.827123 6.108561 4.918110 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935484 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212610 7.220843 33 H 3.166490 3.691059 4.104807 4.099196 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632963 12.018660 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896220 6.121877 7.460161 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834332 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747117 8.548861 5.221554 5.207273 37 H 9.149660 8.385504 9.278766 5.635457 6.817831 38 H 11.045396 9.135767 10.909097 7.025663 8.942895 39 H 9.444214 7.408427 9.509028 5.021432 8.084456 40 H 7.128765 6.481467 7.589326 2.755673 5.630269 41 H 3.369568 5.286248 4.249567 3.171777 4.523268 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155505 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649826 3.062937 47 H 4.427274 8.598619 6.839959 3.879413 2.513093 48 H 3.063720 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331113 5.431302 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547112 9.237941 44 H 6.033361 7.108792 9.063419 8.307998 6.114548 45 H 4.831133 5.527612 7.345633 6.680169 4.606851 46 H 5.808383 6.877570 8.454211 6.377346 4.041411 47 H 5.372543 6.965285 8.864657 7.544044 5.156745 48 H 6.703196 8.112408 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188639952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 237. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000331 0.000000185 2 9 0.000000320 0.000000895 0.000000521 3 9 -0.000000117 0.000000583 0.000000023 4 8 -0.000000026 -0.000000009 -0.000000055 5 7 0.000000326 -0.000000162 0.000000618 6 7 0.000000456 -0.000000392 0.000000289 7 7 0.000000913 -0.000000318 0.000000736 8 7 -0.000000047 -0.000000041 -0.000000237 9 7 -0.000000430 -0.000001805 -0.000000945 10 6 0.000000593 -0.000000400 0.000000317 11 6 0.000000613 -0.000000096 0.000000526 12 6 0.000000425 0.000000208 0.000000315 13 6 0.000000013 0.000000289 0.000000165 14 6 -0.000000080 0.000000433 0.000000039 15 6 -0.000000426 0.000000738 -0.000000149 16 6 -0.000000219 0.000000327 0.000000005 17 6 -0.000000143 0.000000053 -0.000000139 18 6 -0.000000197 -0.000000201 -0.000000099 19 6 -0.000000466 -0.000001463 -0.000000897 20 6 -0.000000206 -0.000000524 -0.000000440 21 6 -0.000000165 -0.000000749 -0.000000331 22 6 -0.000000201 -0.000001082 -0.000000512 23 6 -0.000000261 -0.000001236 -0.000000630 24 6 -0.000000373 -0.000000989 -0.000000598 25 6 -0.000000353 -0.000000621 -0.000000545 26 6 0.000000058 0.000000537 0.000000165 27 6 -0.000000032 0.000000435 0.000000099 28 6 -0.000000107 0.000000728 0.000000116 29 6 0.000000106 0.000000938 0.000000357 30 6 0.000000166 0.000001024 0.000000550 31 6 0.000000106 0.000000858 0.000000351 32 1 0.000000627 -0.000000807 0.000000395 33 1 0.000000618 0.000000304 0.000000663 34 1 -0.000000111 -0.000000079 -0.000000104 35 1 0.000000044 0.000000731 0.000000225 36 1 -0.000000101 -0.000000048 -0.000000113 37 1 -0.000000041 -0.000000671 -0.000000230 38 1 -0.000000170 -0.000001218 -0.000000519 39 1 -0.000000490 -0.000001076 -0.000000799 40 1 -0.000000361 -0.000000515 -0.000000512 41 1 -0.000000153 0.000000238 -0.000000041 42 1 0.000000071 0.000001128 0.000000397 43 1 0.000000270 0.000001264 0.000000622 44 1 0.000000444 0.000000349 0.000000567 45 1 0.000000328 -0.000000010 0.000000300 46 1 -0.000000445 0.000000475 -0.000000304 47 1 -0.000000456 0.000000800 -0.000000227 48 1 -0.000000369 0.000000845 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000529 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 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 7.28D-12 DEPred=-1.80D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00306 0.00396 0.00491 Eigenvalues --- 0.00799 0.00941 0.01252 0.01424 0.01631 Eigenvalues --- 0.01796 0.01918 0.02041 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02211 0.02228 0.02233 Eigenvalues --- 0.02243 0.02255 0.02273 0.02301 0.02412 Eigenvalues --- 0.02466 0.02490 0.03096 0.04569 0.04656 Eigenvalues --- 0.04872 0.05081 0.05475 0.05553 0.05579 Eigenvalues --- 0.05777 0.05978 0.06118 0.06678 0.07186 Eigenvalues --- 0.07390 0.08492 0.08600 0.09867 0.12577 Eigenvalues --- 0.15061 0.15511 0.15784 0.15882 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16019 Eigenvalues --- 0.16022 0.16132 0.16155 0.16877 0.18444 Eigenvalues --- 0.19019 0.19239 0.20708 0.21977 0.22067 Eigenvalues --- 0.22149 0.22775 0.22976 0.23348 0.23762 Eigenvalues --- 0.23997 0.24558 0.24682 0.24803 0.24964 Eigenvalues --- 0.25069 0.25108 0.25817 0.26221 0.26434 Eigenvalues --- 0.27261 0.28393 0.29410 0.29557 0.30968 Eigenvalues --- 0.32149 0.33583 0.34437 0.34481 0.34525 Eigenvalues --- 0.34579 0.34683 0.34809 0.35062 0.35350 Eigenvalues --- 0.35416 0.35439 0.35470 0.35491 0.35570 Eigenvalues --- 0.35689 0.35936 0.35977 0.36393 0.36936 Eigenvalues --- 0.39519 0.40483 0.41255 0.41892 0.42336 Eigenvalues --- 0.42862 0.43893 0.45351 0.45629 0.46614 Eigenvalues --- 0.46792 0.46795 0.47045 0.47516 0.47598 Eigenvalues --- 0.47961 0.48629 0.49154 0.50906 0.51482 Eigenvalues --- 0.52222 0.53718 0.54102 0.56109 0.59216 Eigenvalues --- 0.63991 0.67571 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.21674290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08571868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.811992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352718 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119616 10.938331 5.949387 7 7 0 2.690779 12.639385 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975031 10 6 0 3.039183 11.819601 5.596145 11 6 0 1.470186 12.222791 4.280604 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266350 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875789 6.102706 33 1 0 0.819241 12.621138 3.514909 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020154 6.779476 10.485422 38 1 0 0.631325 5.743125 11.980529 39 1 0 3.191614 4.950926 8.610011 40 1 0 1.514962 5.971736 7.106328 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455425 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369395 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444976 3.889968 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088520 1.350426 7 N 7.631362 5.337294 5.675142 4.507054 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016920 10.175140 10 C 7.212570 5.853095 6.192079 4.070749 2.082826 11 C 6.597620 4.029098 5.271991 3.817851 1.345972 12 C 4.088580 3.016210 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583979 12.250045 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753337 6.055170 21 C 4.699786 8.733156 10.833276 6.075912 7.048722 22 C 6.074299 9.959011 11.629712 6.963142 7.959524 23 C 6.765145 10.226127 11.210974 6.768345 8.007220 24 C 6.297210 9.317115 9.905925 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928167 6.837475 4.794719 3.124972 33 H 6.782703 3.424329 5.081031 4.308423 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743942 11.363606 6.578018 7.298281 38 H 6.770949 10.821216 12.678328 7.984230 8.807387 39 H 7.122508 9.756650 9.743982 5.799722 7.475650 40 H 4.925973 7.377584 7.958776 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153643 2.315876 6.154666 3.361514 2.072642 45 H 3.494993 3.844202 6.773016 2.723601 2.043562 46 H 4.209500 4.652274 5.472442 2.627843 5.186465 47 H 3.464350 4.390144 6.573532 3.944379 5.962190 48 H 4.611211 3.469283 4.882162 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186711 11.276839 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962244 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028377 8.039325 2.306679 7.760711 7.344407 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252518 10.400528 6.487083 1.163107 9.112896 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543058 8.796598 3.732602 4.832374 7.721789 22 C 7.268866 9.520641 4.877821 3.510173 8.339923 23 C 7.197306 9.410047 5.090056 2.592275 8.176523 24 C 6.376913 8.549014 4.252045 3.511258 7.359381 25 C 5.543348 7.742661 2.871078 4.833950 6.659264 26 C 4.030780 4.384340 4.428572 11.349542 4.665403 27 C 4.406750 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533951 12.828817 5.644502 29 C 6.186654 5.536354 7.209795 13.920856 6.317581 30 C 5.925643 5.438112 6.691542 13.794183 6.220042 31 C 4.916588 4.881699 5.366661 12.575042 5.443488 32 H 2.100892 2.150984 6.359911 9.665630 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251701 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927709 3.350617 7.717066 8.197397 37 H 6.908679 9.115467 4.073368 5.635860 8.110864 38 H 8.098138 10.329720 5.836086 3.492405 9.136832 39 H 6.639060 8.699314 4.891982 3.494773 7.502354 40 H 5.135288 7.229712 2.524953 5.648040 6.229079 41 H 4.196357 4.568171 4.926722 10.706383 4.597913 42 H 7.135030 6.263851 8.282895 14.922184 7.144173 43 H 6.722197 6.106773 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645387 6.978067 2.990743 9.638746 6.678418 47 H 6.640983 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677298 4.387645 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930555 8.920800 9.263591 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381623 6.411729 6.529594 6.146631 6.769432 22 C 9.262780 7.492138 7.596458 7.344970 7.885374 23 C 9.267940 7.684052 7.631081 7.543969 7.934406 24 C 8.384573 6.840133 6.599860 6.599407 6.872799 25 C 7.406755 5.641333 5.344383 5.237345 5.562449 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587160 2.534395 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714869 5.089184 4.354289 5.125956 5.094784 30 C 4.376790 4.399717 3.851667 4.424464 4.635645 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621557 6.564243 6.821445 6.313057 7.047300 38 H 10.098445 8.352988 8.558078 8.275879 8.863998 39 H 8.636382 7.297489 6.941207 7.075224 7.214670 40 H 6.860204 5.154816 4.628384 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817916 42 H 5.547683 6.137418 5.438167 6.176641 6.058324 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943544 7.060143 8.909865 7.156913 33 H 5.732500 7.626453 7.224901 11.301360 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767096 4.797415 4.188656 8.574384 5.084867 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925738 6.715098 27 C 8.701222 9.609105 9.364006 8.141989 7.057322 28 C 10.084505 10.992485 10.722788 9.478697 8.418504 29 C 10.848537 11.856193 11.712666 10.522971 9.381376 30 C 10.332899 11.440596 11.459996 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930564 8.381539 8.115102 7.353283 6.843818 33 H 9.104168 10.069970 10.132473 9.232108 8.174409 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922299 12.749783 11.539426 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556449 45 H 5.425979 6.527318 6.827123 6.108543 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779214 7.935560 8.090679 7.125562 5.813463 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212632 7.220861 33 H 3.166473 3.691031 4.104778 4.099175 3.622095 34 H 3.196111 3.611471 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146018 10.516532 11.167035 10.526934 38 H 10.057761 10.632977 12.018673 12.853067 12.391364 39 H 8.148490 8.179859 9.462071 10.598622 10.582409 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666549 3.192118 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977342 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747113 8.548883 5.221556 5.207273 37 H 9.149682 8.385539 9.278817 5.635475 6.817839 38 H 11.045411 9.135783 10.909129 7.025676 8.942899 39 H 9.444194 7.408327 9.508962 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755639 5.630263 41 H 3.369568 5.286262 4.249534 3.171777 4.523268 42 H 3.390737 7.995287 4.866317 6.933455 6.065734 43 H 2.136404 8.009666 4.124305 6.557336 4.578001 44 H 2.810309 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421938 6.262543 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807151 10.090451 7.331088 5.431272 42 H 11.095784 12.250126 13.924528 11.573553 9.489867 43 H 9.732365 11.175785 13.144321 11.547093 9.237921 44 H 6.033380 7.108836 9.063449 8.307968 6.114515 45 H 4.831146 5.527656 7.345663 6.680138 4.606811 46 H 5.808377 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864647 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908321 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191183152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000411 0.000000071 2 9 0.000000263 0.000000908 0.000000525 3 9 -0.000000156 0.000000609 0.000000026 4 8 -0.000000085 0.000000058 -0.000000166 5 7 0.000000590 0.000000030 0.000000330 6 7 0.000000508 -0.000000449 0.000000408 7 7 0.000000552 -0.000000224 0.000000450 8 7 -0.000000246 -0.000000003 -0.000000130 9 7 -0.000000470 -0.000001783 -0.000000983 10 6 0.000000590 -0.000000683 0.000000522 11 6 0.000000574 0.000000034 0.000000656 12 6 0.000000361 0.000000074 0.000000355 13 6 0.000000108 0.000000400 0.000000131 14 6 -0.000000087 0.000000454 0.000000071 15 6 -0.000000358 0.000000652 -0.000000144 16 6 -0.000000025 0.000000227 -0.000000011 17 6 -0.000000042 0.000000031 -0.000000118 18 6 -0.000000111 -0.000000237 -0.000000175 19 6 -0.000000324 -0.000001568 -0.000000759 20 6 -0.000000214 -0.000000517 -0.000000353 21 6 -0.000000130 -0.000000728 -0.000000412 22 6 -0.000000183 -0.000001047 -0.000000535 23 6 -0.000000403 -0.000001150 -0.000000683 24 6 -0.000000452 -0.000000972 -0.000000736 25 6 -0.000000315 -0.000000697 -0.000000478 26 6 0.000000099 0.000000518 0.000000232 27 6 -0.000000046 0.000000462 0.000000090 28 6 -0.000000050 0.000000652 0.000000197 29 6 0.000000083 0.000000979 0.000000331 30 6 0.000000178 0.000001042 0.000000463 31 6 0.000000157 0.000000832 0.000000411 32 1 0.000000700 -0.000000776 0.000000407 33 1 0.000000696 0.000000239 0.000000745 34 1 -0.000000127 -0.000000115 -0.000000034 35 1 0.000000001 0.000000722 0.000000217 36 1 -0.000000067 -0.000000067 -0.000000060 37 1 -0.000000056 -0.000000621 -0.000000229 38 1 -0.000000149 -0.000001210 -0.000000506 39 1 -0.000000492 -0.000001105 -0.000000782 40 1 -0.000000393 -0.000000523 -0.000000519 41 1 -0.000000146 0.000000250 -0.000000066 42 1 0.000000072 0.000001119 0.000000404 43 1 0.000000259 0.000001261 0.000000630 44 1 0.000000443 0.000000344 0.000000501 45 1 0.000000325 0.000000012 0.000000336 46 1 -0.000000487 0.000000489 -0.000000320 47 1 -0.000000481 0.000000799 -0.000000215 48 1 -0.000000371 0.000000866 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000529 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 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 1.82D-12 DEPred=-9.81D-12 R=-1.85D-01 Trust test=-1.85D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00263 0.00300 0.00393 0.00461 Eigenvalues --- 0.00805 0.00946 0.01266 0.01418 0.01632 Eigenvalues --- 0.01796 0.01919 0.02042 0.02068 0.02075 Eigenvalues --- 0.02128 0.02140 0.02157 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02232 Eigenvalues --- 0.02244 0.02255 0.02273 0.02301 0.02413 Eigenvalues --- 0.02467 0.02491 0.03101 0.04573 0.04655 Eigenvalues --- 0.04891 0.05085 0.05472 0.05555 0.05582 Eigenvalues --- 0.05737 0.06008 0.06120 0.06678 0.07182 Eigenvalues --- 0.07388 0.08498 0.08613 0.09883 0.12577 Eigenvalues --- 0.15065 0.15500 0.15813 0.15892 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16022 0.16135 0.16153 0.16866 0.18498 Eigenvalues --- 0.19049 0.19234 0.20732 0.21966 0.22064 Eigenvalues --- 0.22258 0.22810 0.22976 0.23338 0.23750 Eigenvalues --- 0.23996 0.24574 0.24688 0.24802 0.24962 Eigenvalues --- 0.25068 0.25110 0.25814 0.26227 0.26466 Eigenvalues --- 0.27257 0.28403 0.29411 0.29535 0.30956 Eigenvalues --- 0.32159 0.33580 0.34444 0.34485 0.34528 Eigenvalues --- 0.34600 0.34682 0.34809 0.35061 0.35350 Eigenvalues --- 0.35416 0.35439 0.35470 0.35490 0.35570 Eigenvalues --- 0.35689 0.35926 0.35977 0.36395 0.36973 Eigenvalues --- 0.39521 0.40529 0.41291 0.41901 0.42337 Eigenvalues --- 0.42887 0.43948 0.45361 0.45692 0.46605 Eigenvalues --- 0.46792 0.46809 0.47145 0.47503 0.47585 Eigenvalues --- 0.47957 0.48571 0.49148 0.50992 0.51521 Eigenvalues --- 0.52274 0.53728 0.54108 0.56087 0.59231 Eigenvalues --- 0.64006 0.67599 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.76990086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08552543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D30 0.92354 0.00000 0.00000 0.00001 0.00001 0.92355 D31 3.03864 0.00000 0.00000 0.00001 0.00001 3.03865 D32 -1.13049 0.00000 0.00000 0.00001 0.00001 -1.13049 D33 3.05285 0.00000 0.00000 0.00001 0.00001 3.05286 D34 -1.11523 0.00000 0.00000 0.00000 0.00000 -1.11522 D35 0.99882 0.00000 0.00000 0.00000 0.00000 0.99883 D36 -1.14330 0.00000 0.00000 0.00000 0.00000 -1.14329 D37 0.97181 -0.00000 0.00000 0.00000 0.00000 0.97181 D38 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D39 -1.05583 -0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D50 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07045 D51 -1.05744 0.00000 0.00000 -0.00000 -0.00000 -1.05744 D52 -2.11046 -0.00000 0.00000 -0.00000 -0.00000 -2.11046 D53 1.04484 -0.00000 0.00000 -0.00000 -0.00000 1.04483 D54 1.00754 -0.00000 0.00000 0.00000 0.00000 1.00754 D55 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D56 -1.09009 0.00000 0.00000 0.00000 0.00000 -1.09009 D57 -1.13224 0.00000 0.00000 0.00000 0.00000 -1.13224 D58 0.96290 0.00000 0.00000 0.00000 0.00000 0.96290 D59 3.05332 0.00000 0.00000 0.00000 0.00000 3.05332 D60 3.08641 -0.00000 0.00000 0.00000 0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 0.00000 0.00000 -1.10164 D62 0.98877 -0.00000 0.00000 0.00000 0.00000 0.98878 D63 2.36212 -0.00000 0.00000 -0.00001 -0.00001 2.36211 D64 -0.80772 -0.00000 0.00000 -0.00001 -0.00001 -0.80772 D65 -1.77012 -0.00000 0.00000 -0.00001 -0.00001 -1.77013 D66 1.34323 -0.00000 0.00000 -0.00001 -0.00001 1.34322 D67 0.30182 -0.00000 0.00000 -0.00001 -0.00001 0.30181 D68 -2.86802 0.00000 0.00000 -0.00001 -0.00001 -2.86802 D69 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13923 D71 3.10352 0.00000 0.00000 -0.00000 -0.00000 3.10352 D72 -0.02284 -0.00000 0.00000 -0.00000 -0.00000 -0.02284 D73 2.86919 -0.00000 0.00000 -0.00002 -0.00002 2.86916 D74 -0.27374 -0.00000 0.00000 -0.00002 -0.00002 -0.27376 D75 -0.28842 -0.00000 0.00000 -0.00003 -0.00003 -0.28844 D76 2.85184 -0.00000 0.00000 -0.00003 -0.00003 2.85182 D77 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D78 -0.03049 -0.00000 0.00000 -0.00000 -0.00000 -0.03049 D79 -0.01030 0.00000 0.00000 -0.00000 -0.00000 -0.01030 D80 3.11242 -0.00000 0.00000 -0.00000 -0.00000 3.11242 D81 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D82 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D83 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.816126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119619 10.938335 5.949374 7 7 0 2.690753 12.639411 4.570851 8 7 0 -0.488453 7.380321 6.491851 9 7 0 3.765256 4.201912 11.975030 10 6 0 3.039175 11.819617 5.596134 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808752 17 6 0 -2.183379 7.277744 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365489 10.063858 22 6 0 0.820339 5.789969 10.913497 23 6 0 2.016637 5.276167 10.391301 24 6 0 2.266330 5.347859 9.013788 25 6 0 1.326193 5.922770 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875808 6.102687 33 1 0 0.819206 12.621160 3.514928 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211278 8.976483 4.142132 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020124 6.779537 10.485428 38 1 0 0.631351 5.743177 11.980536 39 1 0 3.191581 4.950856 8.610003 40 1 0 1.514934 5.971675 7.106320 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261063 6.515249 3.636677 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206948 3.088516 1.350426 7 N 7.631351 5.337284 5.675147 4.507068 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150266 9.016922 10.175155 10 C 7.212566 5.853087 6.192064 4.070753 2.082825 11 C 6.597605 4.029090 5.272004 3.817867 1.345972 12 C 4.088569 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175009 20 C 3.983144 7.641962 9.476519 4.753337 6.055175 21 C 4.699787 8.733145 10.833268 6.075902 7.048703 22 C 6.074299 9.959002 11.629706 6.963134 7.959512 23 C 6.765144 10.226127 11.210977 6.768346 8.007232 24 C 6.297209 9.317124 9.905937 5.611663 7.147315 25 C 4.981842 7.997378 8.968452 4.473592 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837453 4.794722 3.124972 33 H 6.782682 3.424320 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847540 37 H 4.424022 8.743921 11.363590 6.577999 7.298242 38 H 6.770950 10.821202 12.678316 7.984217 8.807363 39 H 7.122506 9.756667 9.744003 5.799744 7.475702 40 H 4.925970 7.377602 7.958799 3.626025 5.627428 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153625 2.315877 6.154668 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349287 2.086854 12 C 2.433712 3.603047 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400557 6.487083 1.163107 9.112926 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197324 9.410072 5.090055 2.592275 8.176549 24 C 6.376957 8.549067 4.252047 3.511258 7.359436 25 C 5.543392 7.742711 2.871081 4.833950 6.659316 26 C 4.030769 4.384341 4.428573 11.349544 4.665395 27 C 4.406734 4.500223 5.184424 11.515260 4.793932 28 C 5.494141 5.080838 6.533952 12.828820 5.644489 29 C 6.186638 5.536349 7.209795 13.920859 6.317566 30 C 5.925631 5.438104 6.691542 13.794186 6.220029 31 C 4.916579 4.881692 5.366661 12.575044 5.443478 32 H 2.100893 2.150984 6.359925 9.665670 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251704 5.040938 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908645 9.115425 4.073362 5.635861 8.110827 38 H 8.098118 10.329695 5.836083 3.492405 9.136811 39 H 6.639123 8.699394 4.891985 3.494772 7.502434 40 H 5.135356 7.229790 2.524959 5.648040 6.229157 41 H 4.196341 4.568182 4.926724 10.706386 4.597905 42 H 7.135014 6.263845 8.282896 14.922187 7.144157 43 H 6.722186 6.106762 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978077 2.990738 9.638738 6.678421 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386763 8.973219 8.930557 8.920799 9.263585 20 C 7.394477 5.368948 5.284208 4.933881 5.478596 21 C 8.381604 6.411709 6.529582 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885374 23 C 9.267956 7.684054 7.631082 7.543968 7.934400 24 C 8.384615 6.840151 6.599872 6.599408 6.872789 25 C 7.406795 5.641353 5.344396 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621513 6.564206 6.821425 6.313050 7.047305 38 H 10.098418 8.352963 8.558064 8.275875 8.864000 39 H 8.636447 7.297520 6.941227 7.075227 7.214657 40 H 6.860271 5.154854 4.628409 4.613569 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861607 6.616151 11.494365 7.770744 32 H 6.769879 7.943549 7.060156 8.909903 7.156933 33 H 5.732497 7.626437 7.224897 11.301377 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521051 8.785499 8.671497 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887905 6.132714 45 H 2.554875 3.925593 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188656 8.574376 5.084864 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034267 7.925749 6.715110 27 C 8.701213 9.609098 9.364008 8.142001 7.057334 28 C 10.084496 10.992477 10.722790 9.478709 8.418516 29 C 10.848528 11.856185 11.712667 10.522982 9.381387 30 C 10.332889 11.440588 11.459997 10.364854 9.134187 31 C 8.979198 10.110786 10.191784 9.149174 7.886794 32 H 7.930557 8.381540 8.115135 7.353346 6.843876 33 H 9.104146 10.069955 10.132486 9.232146 8.174445 34 H 5.107208 6.002232 5.849500 4.732824 3.539559 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668639 7.394877 6.411514 42 H 11.925692 12.922291 12.749785 11.539437 10.419771 43 H 11.064790 12.224686 12.326940 11.277440 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425956 6.527300 6.827123 6.108559 4.918108 46 H 6.441717 7.429043 7.308092 6.150817 4.920390 47 H 6.779221 7.935565 8.090674 7.125547 5.813448 48 H 7.832418 8.935364 8.935485 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449295 7.212612 7.220844 33 H 3.166489 3.691058 4.104805 4.099195 3.622104 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.146000 10.516514 11.167016 10.526915 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148510 8.179880 9.462091 10.598642 10.582428 40 H 5.896217 6.121875 7.460158 8.471811 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026387 4.977359 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859561 8.747116 8.548863 5.221554 5.207273 37 H 9.149662 8.385506 9.278770 5.635458 6.817832 38 H 11.045397 9.135767 10.909099 7.025664 8.942895 39 H 9.444212 7.408417 9.509022 5.021431 8.084455 40 H 7.128763 6.481458 7.589320 2.755670 5.630269 41 H 3.369568 5.286249 4.249564 3.171777 4.523268 42 H 3.390737 7.995265 4.866336 6.933455 6.065733 43 H 2.136404 8.009650 4.124306 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247583 7.421939 6.262560 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807134 10.090439 7.331110 5.431299 42 H 11.095783 12.250108 13.924515 11.573572 9.489887 43 H 9.732361 11.175765 13.144307 11.547110 9.237939 44 H 6.033363 7.108795 9.063421 8.307995 6.114546 45 H 4.831134 5.527615 7.345636 6.680166 4.606848 46 H 5.808382 6.877570 8.454211 6.377348 4.041413 47 H 5.372542 6.965284 8.864657 7.544046 5.156748 48 H 6.703195 8.112407 9.924596 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189120043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2435. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3149 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2435. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000002 0.000000352 0.000000147 2 9 0.000000309 0.000000901 0.000000528 3 9 -0.000000126 0.000000585 0.000000025 4 8 -0.000000049 0.000000009 -0.000000045 5 7 0.000000396 -0.000000164 0.000000596 6 7 0.000000419 -0.000000346 0.000000240 7 7 0.000000897 -0.000000255 0.000000655 8 7 -0.000000116 -0.000000041 -0.000000174 9 7 -0.000000485 -0.000001770 -0.000000994 10 6 0.000000591 -0.000000494 0.000000412 11 6 0.000000595 -0.000000120 0.000000577 12 6 0.000000413 0.000000197 0.000000338 13 6 0.000000032 0.000000301 0.000000160 14 6 -0.000000088 0.000000468 0.000000032 15 6 -0.000000398 0.000000715 -0.000000153 16 6 -0.000000138 0.000000300 0.000000012 17 6 -0.000000098 0.000000017 -0.000000096 18 6 -0.000000162 -0.000000182 -0.000000182 19 6 -0.000000183 -0.000001642 -0.000000641 20 6 -0.000000218 -0.000000531 -0.000000402 21 6 -0.000000170 -0.000000736 -0.000000397 22 6 -0.000000368 -0.000001007 -0.000000459 23 6 -0.000000364 -0.000001170 -0.000000715 24 6 -0.000000356 -0.000000971 -0.000000798 25 6 -0.000000407 -0.000000603 -0.000000541 26 6 0.000000052 0.000000530 0.000000185 27 6 -0.000000043 0.000000444 0.000000099 28 6 -0.000000083 0.000000708 0.000000129 29 6 0.000000091 0.000000947 0.000000351 30 6 0.000000164 0.000001031 0.000000529 31 6 0.000000132 0.000000845 0.000000372 32 1 0.000000637 -0.000000791 0.000000386 33 1 0.000000630 0.000000294 0.000000659 34 1 -0.000000106 -0.000000080 -0.000000120 35 1 0.000000029 0.000000723 0.000000222 36 1 -0.000000096 -0.000000048 -0.000000115 37 1 -0.000000037 -0.000000681 -0.000000231 38 1 -0.000000157 -0.000001241 -0.000000486 39 1 -0.000000450 -0.000001083 -0.000000784 40 1 -0.000000356 -0.000000504 -0.000000499 41 1 -0.000000145 0.000000236 -0.000000050 42 1 0.000000071 0.000001127 0.000000398 43 1 0.000000272 0.000001264 0.000000624 44 1 0.000000438 0.000000352 0.000000553 45 1 0.000000327 -0.000000013 0.000000294 46 1 -0.000000460 0.000000476 -0.000000308 47 1 -0.000000467 0.000000801 -0.000000220 48 1 -0.000000371 0.000000851 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000043 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= -2.68D-11 DEPred=-7.82D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00252 0.00309 0.00396 0.00508 Eigenvalues --- 0.00796 0.00938 0.01246 0.01426 0.01631 Eigenvalues --- 0.01796 0.01919 0.02041 0.02068 0.02074 Eigenvalues --- 0.02129 0.02138 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02244 0.02255 0.02274 0.02300 0.02412 Eigenvalues --- 0.02467 0.02490 0.03093 0.04568 0.04658 Eigenvalues --- 0.04868 0.05080 0.05477 0.05553 0.05577 Eigenvalues --- 0.05796 0.05963 0.06118 0.06676 0.07192 Eigenvalues --- 0.07393 0.08491 0.08600 0.09865 0.12584 Eigenvalues --- 0.15084 0.15513 0.15788 0.15885 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16021 0.16132 0.16160 0.16881 0.18411 Eigenvalues --- 0.19012 0.19239 0.20739 0.21974 0.22067 Eigenvalues --- 0.22082 0.22766 0.22975 0.23354 0.23760 Eigenvalues --- 0.23996 0.24541 0.24683 0.24805 0.24962 Eigenvalues --- 0.25069 0.25109 0.25818 0.26225 0.26438 Eigenvalues --- 0.27267 0.28410 0.29411 0.29561 0.30967 Eigenvalues --- 0.32160 0.33579 0.34437 0.34481 0.34522 Eigenvalues --- 0.34573 0.34683 0.34810 0.35069 0.35349 Eigenvalues --- 0.35416 0.35440 0.35472 0.35490 0.35571 Eigenvalues --- 0.35689 0.35939 0.35977 0.36386 0.36963 Eigenvalues --- 0.39494 0.40550 0.41318 0.41940 0.42327 Eigenvalues --- 0.42869 0.43880 0.45351 0.45548 0.46591 Eigenvalues --- 0.46782 0.46797 0.47039 0.47508 0.47580 Eigenvalues --- 0.47954 0.48554 0.49150 0.50946 0.51466 Eigenvalues --- 0.52198 0.53713 0.54097 0.56105 0.59226 Eigenvalues --- 0.64049 0.67571 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.74693221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08240337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 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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=-1.627399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815042 2.790373 3 9 0 2.386528 9.352712 -0.045699 4 8 0 1.084103 8.429514 4.475448 5 7 0 1.111886 11.211061 5.092799 6 7 0 2.119615 10.938332 5.949391 7 7 0 2.690787 12.639378 4.570846 8 7 0 -0.488455 7.380331 6.491854 9 7 0 3.765267 4.201933 11.975032 10 6 0 3.039186 11.819598 5.596148 11 6 0 1.470194 12.222786 4.280600 12 6 0 -0.110304 10.438754 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367111 7.117284 3.454780 16 6 0 -1.474116 7.894583 5.808755 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981023 4.684202 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110097 6.365445 10.063853 22 6 0 0.820320 5.789930 10.913492 23 6 0 2.016643 5.276178 10.391303 24 6 0 2.266357 5.347916 9.013795 25 6 0 1.326216 5.922822 8.172842 26 6 0 0.068951 9.647074 2.728422 27 6 0 1.185567 9.288432 1.971341 28 6 0 1.298751 9.714390 0.656567 29 6 0 0.333098 10.497236 0.042738 30 6 0 -0.785518 10.862266 0.785312 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993494 11.875786 6.102712 33 1 0 0.819253 12.621130 3.514900 34 1 0 0.904847 7.986692 5.328332 35 1 0 -2.211281 8.976494 4.142139 36 1 0 -2.733582 7.069878 8.959576 37 1 0 -1.020166 6.779452 10.485420 38 1 0 0.631314 5.743102 11.980526 39 1 0 3.191626 4.950952 8.610014 40 1 0 1.514974 5.971761 7.106332 41 1 0 1.959743 8.677228 2.417916 42 1 0 0.455422 10.811350 -0.987688 43 1 0 -1.573382 11.472715 0.357953 44 1 0 -0.940693 11.088955 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485823 6.497254 3.634457 47 1 0 -2.261077 6.515260 3.636682 48 1 0 -1.369398 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444980 3.889969 5.610911 2.849367 0.000000 6 N 5.931012 5.191591 6.206975 3.088521 1.350426 7 N 7.631366 5.337297 5.675142 4.507049 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380974 9 N 9.349679 12.700827 13.150264 9.016920 10.175139 10 C 7.212572 5.853097 6.192085 4.070747 2.082826 11 C 6.597625 4.029100 5.271987 3.817845 1.345972 12 C 4.088584 3.016210 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715814 3.809642 5.598241 2.961784 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343734 9.527854 4.980220 5.923950 18 C 2.543405 6.357612 8.778618 4.076004 5.343198 19 C 8.189470 11.583981 12.250045 7.982083 9.174993 20 C 3.983144 7.641965 9.476518 4.753337 6.055171 21 C 4.699785 8.733161 10.833279 6.075917 7.048731 22 C 6.074299 9.959015 11.629716 6.963146 7.959532 23 C 6.765145 10.226128 11.210975 6.768345 8.007219 24 C 6.297211 9.317112 9.905921 5.611646 7.147271 25 C 4.981845 7.997365 8.968435 4.473573 6.123567 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685626 29 C 7.842460 3.617508 2.352515 4.948575 5.159376 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928169 6.837485 4.794719 3.124972 33 H 6.782710 3.424331 5.081020 4.308415 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254366 10.607631 6.044067 6.847553 37 H 4.424020 8.743951 11.363613 6.578026 7.298299 38 H 6.770949 10.821223 12.678334 7.984236 8.807400 39 H 7.122509 9.756645 9.743975 5.799714 7.475632 40 H 4.925975 7.377577 7.958768 3.625983 5.627349 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875956 4.504996 2.596948 5.992849 6.128869 43 H 7.371091 2.555355 4.509793 5.768628 5.449578 44 H 4.153649 2.315875 6.154666 3.361514 2.072642 45 H 3.494997 3.844201 6.773017 2.723601 2.043561 46 H 4.209497 4.652274 5.472439 2.627844 5.186464 47 H 3.464346 4.390144 6.573530 3.944379 5.962189 48 H 4.611209 3.469283 4.882160 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444735 6.438589 0.000000 9 N 9.186708 11.276833 7.632929 0.000000 10 C 1.321749 1.358184 5.740525 9.962238 0.000000 11 C 2.203732 1.321983 5.672329 11.349261 2.086855 12 C 2.433711 3.603048 3.376434 10.050672 3.472778 13 C 3.299763 4.420368 2.971711 10.014504 4.295688 14 C 4.610607 5.902653 2.477978 10.052249 5.731834 15 C 5.742887 6.943030 3.172546 10.365099 6.790630 16 C 4.711591 6.433655 1.304840 8.894368 5.985051 17 C 6.028377 8.039328 2.306679 7.760711 7.344408 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400522 6.487084 1.163107 9.112890 20 C 5.632504 7.872628 2.462875 5.393383 6.856305 21 C 6.543066 8.796608 3.732603 4.832374 7.721797 22 C 7.268873 9.520648 4.877822 3.510173 8.339929 23 C 7.197303 9.410042 5.090056 2.592275 8.176518 24 C 6.376900 8.548997 4.252044 3.511258 7.359364 25 C 5.543335 7.742645 2.871077 4.833950 6.659248 26 C 4.030784 4.384340 4.428572 11.349543 4.665405 27 C 4.406756 4.500217 5.184422 11.515258 4.793946 28 C 5.494165 5.080837 6.533951 12.828818 5.644508 29 C 6.186660 5.536355 7.209795 13.920857 6.317587 30 C 5.925647 5.438115 6.691542 13.794184 6.220047 31 C 4.916591 4.881700 5.366661 12.575043 5.443491 32 H 2.100892 2.150984 6.359907 9.665622 1.081882 33 H 3.232568 2.148952 6.167522 12.293727 3.146768 34 H 3.251701 5.040918 1.913831 8.166090 4.395258 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897802 8.927713 3.350617 7.717067 8.197398 37 H 6.908695 9.115486 4.073370 5.635860 8.110881 38 H 8.098150 10.329734 5.836088 3.492406 9.136845 39 H 6.639039 8.699288 4.891981 3.494773 7.502327 40 H 5.135264 7.229685 2.524951 5.648040 6.229051 41 H 4.196363 4.568169 4.926721 10.706384 4.597917 42 H 7.135036 6.263853 8.282895 14.922185 7.144179 43 H 6.722201 6.106776 7.453148 14.707889 6.988190 44 H 3.261295 3.957250 4.088092 10.981603 4.117854 45 H 2.521027 4.186618 2.766222 9.226174 3.749582 46 H 5.645388 6.978063 2.990744 9.638748 6.678418 47 H 6.640983 7.930854 3.470237 10.544970 7.750374 48 H 6.088574 6.954190 4.179706 11.327558 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389956 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969501 2.522786 1.504290 2.481298 17 C 7.213449 4.789400 4.818327 3.915602 4.672953 18 C 6.677299 4.387647 4.271202 3.671005 4.347085 19 C 10.386740 8.973217 8.930556 8.920801 9.263593 20 C 7.394470 5.368952 5.284209 4.933882 5.478599 21 C 8.381633 6.411739 6.529599 6.146632 6.769431 22 C 9.262788 7.492145 7.596462 7.344972 7.885373 23 C 9.267937 7.684053 7.631082 7.543970 7.934407 24 C 8.384560 6.840127 6.599857 6.599406 6.872802 25 C 7.406742 5.641327 5.344379 5.237344 5.562452 26 C 3.317685 2.518222 1.524997 2.537944 2.998284 27 C 3.744879 3.587160 2.534395 3.622873 3.664784 28 C 4.410789 4.728963 3.809607 4.770380 4.656370 29 C 4.714868 5.089184 4.354289 5.125956 5.094783 30 C 4.376790 4.399717 3.851667 4.424464 4.635644 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641399 33 H 1.081064 2.859775 3.596344 4.874730 5.922510 34 H 4.400210 2.662675 1.923720 2.474488 3.070483 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131237 5.747432 5.877628 4.951776 5.672061 37 H 8.621576 6.564258 6.821454 6.313060 7.047297 38 H 10.098459 8.352999 8.558084 8.275881 8.863996 39 H 8.636360 7.297478 6.941201 7.075223 7.214674 40 H 6.860181 5.154802 4.628374 4.613562 4.790874 41 H 4.034876 3.827193 2.725648 3.862783 3.817915 42 H 5.547682 6.137418 5.438167 6.176641 6.058323 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720723 1.091175 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084835 4.226140 2.787406 2.170061 1.092424 47 H 6.849297 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028854 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161563 3.763963 2.486815 3.718795 1.402515 26 C 3.865324 6.248109 5.757350 10.294213 6.764967 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223350 7.968250 12.734350 9.098616 31 C 4.533759 6.861612 6.616154 11.494364 7.770746 32 H 6.769871 7.943543 7.060141 8.909858 7.156909 33 H 5.732500 7.626459 7.224903 11.301357 8.089864 34 H 2.428735 4.179006 3.163878 7.102971 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675918 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888937 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521053 8.785505 8.671500 13.629897 9.876670 44 H 3.382602 5.142286 5.011117 9.887907 6.132723 45 H 2.554877 3.925608 3.539298 8.134949 4.485705 46 H 2.767096 4.797413 4.188656 8.574386 5.084867 47 H 2.690676 4.482416 4.395243 9.434636 5.581537 48 H 3.436327 5.707071 5.403614 10.242149 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079510 9.034267 7.925735 6.715094 27 C 8.701226 9.609109 9.364006 8.141985 7.057317 28 C 10.084509 10.992489 10.722788 9.478694 8.418500 29 C 10.848542 11.856197 11.712666 10.522967 9.381372 30 C 10.332904 11.440600 11.459997 10.364841 9.134174 31 C 8.979213 10.110799 10.191785 9.149161 7.886780 32 H 7.930571 8.381544 8.115095 7.353264 6.843799 33 H 9.104179 10.069978 10.132472 9.232096 8.174397 34 H 5.107222 6.002243 5.849500 4.732809 3.539541 35 H 6.804355 8.074405 8.403555 7.546447 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044865 8.668637 7.394860 6.411496 42 H 11.925705 12.922303 12.749784 11.539423 10.419756 43 H 11.064805 12.224699 12.326941 11.277427 10.014064 44 H 7.097215 8.256004 8.569516 7.792914 6.556444 45 H 5.425989 6.527326 6.827125 6.108537 4.918083 46 H 6.441714 7.429042 7.308100 6.150834 4.920407 47 H 6.779210 7.935557 8.090681 7.125566 5.813468 48 H 7.832417 8.935365 8.935492 7.822531 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635160 5.625573 6.449323 7.212640 7.220867 33 H 3.166467 3.691021 4.104768 4.099168 3.622091 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341490 9.146025 10.516539 11.167043 10.526942 38 H 10.057767 10.632983 12.018679 12.853073 12.391370 39 H 8.148484 8.179852 9.462064 10.598616 10.582403 40 H 5.896186 6.121841 7.460127 8.471783 8.316525 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933698 4.991261 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653789 4.733128 5.437916 5.221185 47 H 4.007771 4.726860 5.638076 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233652 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481671 0.000000 33 H 3.117907 4.162706 0.000000 34 H 4.435404 5.026376 4.977337 0.000000 35 H 2.834333 7.123832 4.781311 3.478077 0.000000 36 H 7.859567 8.747113 8.548891 5.221557 5.207273 37 H 9.149691 8.385555 9.278837 5.635482 6.817842 38 H 11.045417 9.135796 10.909143 7.025681 8.942901 39 H 9.444188 7.408298 9.508942 5.021405 8.084449 40 H 7.128735 6.481344 7.589237 2.755628 5.630261 41 H 3.369568 5.286268 4.249524 3.171776 4.523268 42 H 3.390737 7.995296 4.866310 6.933455 6.065734 43 H 2.136404 8.009672 4.124303 6.557336 4.578001 44 H 2.810308 5.155504 2.679653 3.643637 2.559926 45 H 4.108168 4.599312 3.788112 2.557236 3.021666 46 H 4.247580 7.421939 6.262538 2.649831 3.062936 47 H 4.427273 8.598616 6.839950 3.879416 2.513094 48 H 3.063716 7.888865 5.746266 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312648 0.000000 38 H 4.712642 2.456980 0.000000 39 H 6.302391 4.959814 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807158 10.090457 7.331081 5.431262 42 H 11.095785 12.250134 13.924534 11.573546 9.489860 43 H 9.732367 11.175793 13.144328 11.547087 9.237914 44 H 6.033386 7.108852 9.063461 8.307959 6.114503 45 H 4.831151 5.527672 7.345675 6.680128 4.606797 46 H 5.808375 6.877562 8.454207 6.377371 4.041441 47 H 5.372529 6.965261 8.864642 7.544075 5.156784 48 H 6.703188 8.112403 9.924594 8.087637 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494718 6.392307 6.055863 4.767125 4.408844 47 H 4.896409 6.871722 5.983256 4.908322 4.823644 48 H 3.556900 5.129986 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190920868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000023 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3527 3449. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000080 0.000000392 0.000000099 2 9 0.000000253 0.000000905 0.000000530 3 9 -0.000000163 0.000000619 0.000000020 4 8 -0.000000031 0.000000045 -0.000000281 5 7 0.000000452 0.000000005 0.000000248 6 7 0.000000640 -0.000000461 0.000000533 7 7 0.000000515 -0.000000322 0.000000516 8 7 -0.000000274 0.000000040 -0.000000236 9 7 -0.000000494 -0.000001766 -0.000001010 10 6 0.000000600 -0.000000609 0.000000418 11 6 0.000000695 0.000000141 0.000000700 12 6 0.000000335 -0.000000011 0.000000329 13 6 0.000000114 0.000000460 0.000000126 14 6 -0.000000088 0.000000412 0.000000092 15 6 -0.000000353 0.000000655 -0.000000120 16 6 0.000000017 0.000000218 -0.000000050 17 6 -0.000000111 0.000000071 -0.000000142 18 6 -0.000000135 -0.000000269 -0.000000067 19 6 -0.000000399 -0.000001523 -0.000000820 20 6 -0.000000186 -0.000000526 -0.000000323 21 6 -0.000000133 -0.000000730 -0.000000430 22 6 -0.000000052 -0.000001103 -0.000000590 23 6 -0.000000414 -0.000001151 -0.000000656 24 6 -0.000000484 -0.000000972 -0.000000640 25 6 -0.000000281 -0.000000713 -0.000000453 26 6 0.000000106 0.000000522 0.000000243 27 6 -0.000000016 0.000000455 0.000000060 28 6 -0.000000081 0.000000651 0.000000224 29 6 0.000000108 0.000000984 0.000000328 30 6 0.000000201 0.000001033 0.000000442 31 6 0.000000119 0.000000849 0.000000405 32 1 0.000000656 -0.000000784 0.000000387 33 1 0.000000672 0.000000238 0.000000735 34 1 -0.000000150 -0.000000153 0.000000083 35 1 -0.000000002 0.000000741 0.000000213 36 1 -0.000000045 -0.000000076 -0.000000055 37 1 -0.000000059 -0.000000605 -0.000000221 38 1 -0.000000146 -0.000001200 -0.000000511 39 1 -0.000000504 -0.000001110 -0.000000779 40 1 -0.000000399 -0.000000530 -0.000000543 41 1 -0.000000147 0.000000255 -0.000000063 42 1 0.000000071 0.000001114 0.000000414 43 1 0.000000252 0.000001260 0.000000634 44 1 0.000000435 0.000000360 0.000000472 45 1 0.000000322 0.000000020 0.000000377 46 1 -0.000000486 0.000000494 -0.000000323 47 1 -0.000000482 0.000000799 -0.000000216 48 1 -0.000000370 0.000000874 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 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= 1.27D-11 DEPred=-1.63D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00300 0.00393 0.00460 Eigenvalues --- 0.00806 0.00946 0.01266 0.01420 0.01633 Eigenvalues --- 0.01796 0.01919 0.02043 0.02068 0.02075 Eigenvalues --- 0.02128 0.02140 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02246 0.02255 0.02274 0.02301 0.02414 Eigenvalues --- 0.02467 0.02491 0.03100 0.04575 0.04655 Eigenvalues --- 0.04894 0.05086 0.05474 0.05555 0.05582 Eigenvalues --- 0.05737 0.06014 0.06128 0.06675 0.07189 Eigenvalues --- 0.07390 0.08498 0.08610 0.09888 0.12580 Eigenvalues --- 0.15068 0.15499 0.15821 0.15895 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16018 Eigenvalues --- 0.16020 0.16131 0.16155 0.16870 0.18492 Eigenvalues --- 0.19048 0.19232 0.20762 0.21958 0.22064 Eigenvalues --- 0.22263 0.22808 0.22977 0.23340 0.23752 Eigenvalues --- 0.23992 0.24569 0.24690 0.24806 0.24962 Eigenvalues --- 0.25069 0.25111 0.25815 0.26236 0.26454 Eigenvalues --- 0.27259 0.28417 0.29413 0.29546 0.30954 Eigenvalues --- 0.32181 0.33570 0.34443 0.34485 0.34528 Eigenvalues --- 0.34599 0.34682 0.34809 0.35066 0.35350 Eigenvalues --- 0.35416 0.35442 0.35472 0.35491 0.35574 Eigenvalues --- 0.35689 0.35933 0.35977 0.36401 0.36984 Eigenvalues --- 0.39522 0.40583 0.41285 0.41914 0.42339 Eigenvalues --- 0.42891 0.43948 0.45358 0.45722 0.46621 Eigenvalues --- 0.46791 0.46804 0.47132 0.47485 0.47573 Eigenvalues --- 0.47954 0.48538 0.49167 0.51035 0.51521 Eigenvalues --- 0.52303 0.53741 0.54108 0.56087 0.59220 Eigenvalues --- 0.64044 0.67615 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.02029057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08839063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -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 0.000031 0.000004 NO Predicted change in Energy=-1.713308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092798 6 7 0 2.119619 10.938336 5.949373 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765255 4.201909 11.975030 10 6 0 3.039174 11.819620 5.596133 11 6 0 1.470160 12.222812 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684183 11.264260 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789970 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266329 5.347856 9.013788 25 6 0 1.326192 5.922767 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875811 6.102685 33 1 0 0.819203 12.621162 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142131 36 1 0 -2.733574 7.069894 8.959581 37 1 0 -1.020122 6.779542 10.485429 38 1 0 0.631353 5.743181 11.980537 39 1 0 3.191578 4.950850 8.610002 40 1 0 1.514931 5.971670 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255086 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261062 6.515248 3.636677 48 1 0 -1.369380 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931010 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675147 4.507069 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380983 9 N 9.349677 12.700828 13.150267 9.016923 10.175158 10 C 7.212566 5.853086 6.192064 4.070754 2.082825 11 C 6.597604 4.029088 5.272005 3.817868 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076003 5.343197 19 C 8.189468 11.583981 12.250049 7.982085 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075901 7.048703 22 C 6.074299 9.959001 11.629706 6.963133 7.959511 23 C 6.765144 10.226127 11.210977 6.768347 8.007234 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997379 8.968453 4.473594 6.123616 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354766 4.068523 3.687353 3.687191 32 H 7.998005 6.928158 6.837452 4.794722 3.124972 33 H 6.782681 3.424319 5.081065 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291907 6.230519 3.357059 4.115881 36 H 2.449029 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363589 6.577997 7.298239 38 H 6.770951 10.821201 12.678315 7.984216 8.807362 39 H 7.122506 9.756668 9.744006 5.799746 7.475707 40 H 4.925970 7.377604 7.958801 3.626028 5.627433 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315877 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469287 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186736 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603048 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731837 15 C 5.742883 6.943038 3.172542 10.365090 6.790631 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028379 8.039318 2.306679 7.760709 7.344408 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632519 7.872644 2.462875 5.393382 6.856325 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520635 4.877819 3.510173 8.339920 23 C 7.197327 9.410075 5.090055 2.592275 8.176553 24 C 6.376961 8.549073 4.252047 3.511258 7.359442 25 C 5.543396 7.742716 2.871081 4.833950 6.659322 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494139 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536348 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220027 31 C 4.916577 4.881691 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251704 5.040940 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897803 8.927699 3.350617 7.717063 8.197396 37 H 6.908643 9.115422 4.073362 5.635861 8.110825 38 H 8.098117 10.329695 5.836083 3.492405 9.136811 39 H 6.639129 8.699402 4.891986 3.494772 7.502441 40 H 5.135362 7.229797 2.524959 5.648040 6.229165 41 H 4.196340 4.568183 4.926724 10.706387 4.597905 42 H 7.135012 6.263845 8.282896 14.922188 7.144155 43 H 6.722185 6.106760 7.453148 14.707891 6.988170 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645383 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930861 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213434 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262768 7.492121 7.596449 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384620 6.840153 6.599873 6.599408 6.872788 25 C 7.406799 5.641355 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923721 2.474487 3.070479 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636453 7.297523 6.941229 7.075228 7.214656 40 H 6.860276 5.154857 4.628411 4.613569 4.790851 41 H 4.034900 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021260 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368944 28 C 6.127441 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548911 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943550 7.060158 8.909908 7.156936 33 H 5.732497 7.626436 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729839 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142263 5.011104 9.887906 6.132714 45 H 2.554875 3.925592 3.539289 8.134949 4.485698 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034268 7.925750 6.715111 27 C 8.701212 9.609098 9.364008 8.142003 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418518 29 C 10.848527 11.856185 11.712668 10.522983 9.381388 30 C 10.332888 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886794 32 H 7.930557 8.381541 8.115140 7.353353 6.843882 33 H 9.104144 10.069955 10.132488 9.232150 8.174449 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668640 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097180 8.255976 8.569513 7.792934 6.556465 45 H 5.425954 6.527299 6.827123 6.108561 4.918110 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935484 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632964 12.018660 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896219 6.121877 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834331 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747117 8.548862 5.221554 5.207273 37 H 9.149660 8.385505 9.278767 5.635457 6.817831 38 H 11.045396 9.135767 10.909098 7.025663 8.942895 39 H 9.444214 7.408426 9.509028 5.021432 8.084456 40 H 7.128764 6.481466 7.589325 2.755672 5.630269 41 H 3.369568 5.286248 4.249567 3.171777 4.523268 42 H 3.390737 7.995263 4.866337 6.933455 6.065732 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421940 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331113 5.431302 42 H 11.095782 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547112 9.237941 44 H 6.033362 7.108792 9.063419 8.307998 6.114548 45 H 4.831134 5.527612 7.345634 6.680169 4.606851 46 H 5.808382 6.877570 8.454211 6.377346 4.041411 47 H 5.372543 6.965285 8.864657 7.544044 5.156746 48 H 6.703196 8.112408 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188647348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3537 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000052 0.000000333 0.000000181 2 9 0.000000314 0.000000898 0.000000518 3 9 -0.000000119 0.000000584 0.000000024 4 8 -0.000000029 -0.000000001 -0.000000061 5 7 0.000000330 -0.000000165 0.000000616 6 7 0.000000452 -0.000000392 0.000000289 7 7 0.000000913 -0.000000316 0.000000733 8 7 -0.000000052 -0.000000037 -0.000000229 9 7 -0.000000434 -0.000001801 -0.000000949 10 6 0.000000592 -0.000000400 0.000000315 11 6 0.000000618 -0.000000093 0.000000532 12 6 0.000000423 0.000000206 0.000000320 13 6 0.000000012 0.000000288 0.000000164 14 6 -0.000000079 0.000000436 0.000000042 15 6 -0.000000427 0.000000733 -0.000000150 16 6 -0.000000219 0.000000322 0.000000007 17 6 -0.000000133 0.000000050 -0.000000136 18 6 -0.000000196 -0.000000207 -0.000000100 19 6 -0.000000383 -0.000001517 -0.000000820 20 6 -0.000000208 -0.000000524 -0.000000437 21 6 -0.000000183 -0.000000739 -0.000000349 22 6 -0.000000280 -0.000001045 -0.000000481 23 6 -0.000000264 -0.000001234 -0.000000632 24 6 -0.000000359 -0.000000984 -0.000000689 25 6 -0.000000371 -0.000000609 -0.000000561 26 6 0.000000063 0.000000533 0.000000168 27 6 -0.000000034 0.000000436 0.000000100 28 6 -0.000000106 0.000000726 0.000000116 29 6 0.000000103 0.000000938 0.000000358 30 6 0.000000166 0.000001025 0.000000548 31 6 0.000000112 0.000000859 0.000000348 32 1 0.000000625 -0.000000806 0.000000393 33 1 0.000000618 0.000000302 0.000000662 34 1 -0.000000114 -0.000000079 -0.000000103 35 1 0.000000046 0.000000728 0.000000226 36 1 -0.000000098 -0.000000046 -0.000000116 37 1 -0.000000034 -0.000000674 -0.000000233 38 1 -0.000000167 -0.000001221 -0.000000508 39 1 -0.000000480 -0.000001081 -0.000000798 40 1 -0.000000362 -0.000000516 -0.000000505 41 1 -0.000000151 0.000000238 -0.000000041 42 1 0.000000070 0.000001128 0.000000398 43 1 0.000000270 0.000001264 0.000000622 44 1 0.000000447 0.000000348 0.000000568 45 1 0.000000329 -0.000000009 0.000000301 46 1 -0.000000447 0.000000475 -0.000000305 47 1 -0.000000456 0.000000800 -0.000000228 48 1 -0.000000369 0.000000845 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000529 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 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= -1.46D-11 DEPred=-1.71D-11 R= 8.49D-01 Trust test= 8.49D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00255 0.00306 0.00395 0.00491 Eigenvalues --- 0.00799 0.00941 0.01253 0.01427 0.01631 Eigenvalues --- 0.01796 0.01919 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02245 0.02255 0.02274 0.02300 0.02412 Eigenvalues --- 0.02467 0.02490 0.03097 0.04571 0.04658 Eigenvalues --- 0.04876 0.05082 0.05477 0.05554 0.05579 Eigenvalues --- 0.05775 0.05982 0.06122 0.06672 0.07193 Eigenvalues --- 0.07392 0.08493 0.08603 0.09876 0.12580 Eigenvalues --- 0.15066 0.15514 0.15796 0.15889 0.15948 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16018 Eigenvalues --- 0.16020 0.16131 0.16160 0.16884 0.18453 Eigenvalues --- 0.19030 0.19239 0.20723 0.21975 0.22068 Eigenvalues --- 0.22144 0.22767 0.22977 0.23349 0.23762 Eigenvalues --- 0.23993 0.24546 0.24686 0.24808 0.24965 Eigenvalues --- 0.25069 0.25110 0.25818 0.26231 0.26423 Eigenvalues --- 0.27265 0.28428 0.29412 0.29576 0.30966 Eigenvalues --- 0.32155 0.33581 0.34438 0.34482 0.34524 Eigenvalues --- 0.34580 0.34682 0.34810 0.35068 0.35349 Eigenvalues --- 0.35416 0.35441 0.35473 0.35490 0.35574 Eigenvalues --- 0.35688 0.35945 0.35977 0.36393 0.36967 Eigenvalues --- 0.39520 0.40556 0.41268 0.41925 0.42333 Eigenvalues --- 0.42866 0.43909 0.45351 0.45592 0.46610 Eigenvalues --- 0.46789 0.46799 0.47041 0.47509 0.47591 Eigenvalues --- 0.47956 0.48571 0.49157 0.50950 0.51482 Eigenvalues --- 0.52221 0.53718 0.54095 0.56109 0.59215 Eigenvalues --- 0.64071 0.67565 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.12473391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08688543D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.402187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386532 9.352718 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119616 10.938331 5.949387 7 7 0 2.690779 12.639386 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765266 4.201930 11.975032 10 6 0 3.039183 11.819601 5.596145 11 6 0 1.470186 12.222792 4.280605 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684199 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365459 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922807 8.172840 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656569 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993493 11.875789 6.102706 33 1 0 0.819241 12.621138 3.514909 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020154 6.779477 10.485422 38 1 0 0.631326 5.743126 11.980529 39 1 0 3.191613 4.950925 8.610011 40 1 0 1.514962 5.971735 7.106328 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369395 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444976 3.889968 5.610909 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088520 1.350426 7 N 7.631362 5.337294 5.675142 4.507054 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016920 10.175140 10 C 7.212570 5.853095 6.192078 4.070749 2.082826 11 C 6.597620 4.029098 5.271991 3.817851 1.345972 12 C 4.088580 3.016210 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923947 18 C 2.543405 6.357610 8.778618 4.076003 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.174995 20 C 3.983144 7.641963 9.476518 4.753337 6.055170 21 C 4.699786 8.733156 10.833275 6.075912 7.048721 22 C 6.074299 9.959011 11.629712 6.963142 7.959523 23 C 6.765145 10.226127 11.210974 6.768345 8.007220 24 C 6.297210 9.317115 9.905925 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473578 6.123578 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928167 6.837474 4.794719 3.124972 33 H 6.782702 3.424329 5.081031 4.308423 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424021 8.743942 11.363606 6.578017 7.298280 38 H 6.770949 10.821216 12.678328 7.984230 8.807387 39 H 7.122508 9.756651 9.743983 5.799722 7.475651 40 H 4.925973 7.377584 7.958777 3.625995 5.627371 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153643 2.315876 6.154666 3.361514 2.072642 45 H 3.494993 3.844203 6.773016 2.723601 2.043562 46 H 4.209500 4.652274 5.472442 2.627843 5.186465 47 H 3.464350 4.390144 6.573532 3.944379 5.962190 48 H 4.611211 3.469283 4.882162 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186711 11.276839 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962244 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365098 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028377 8.039324 2.306679 7.760711 7.344407 18 C 5.242639 7.370878 1.378628 6.862796 6.549236 19 C 8.252519 10.400528 6.487083 1.163107 9.112896 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543057 8.796598 3.732602 4.832374 7.721789 22 C 7.268866 9.520641 4.877821 3.510173 8.339922 23 C 7.197306 9.410047 5.090056 2.592275 8.176523 24 C 6.376914 8.549014 4.252045 3.511258 7.359381 25 C 5.543349 7.742662 2.871078 4.833950 6.659265 26 C 4.030780 4.384340 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080836 6.533951 12.828817 5.644502 29 C 6.186653 5.536353 7.209795 13.920856 6.317581 30 C 5.925643 5.438112 6.691542 13.794183 6.220042 31 C 4.916588 4.881699 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359911 9.665631 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251701 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927709 3.350617 7.717067 8.197397 37 H 6.908678 9.115466 4.073368 5.635860 8.110863 38 H 8.098138 10.329719 5.836086 3.492406 9.136831 39 H 6.639061 8.699315 4.891982 3.494773 7.502355 40 H 5.135289 7.229713 2.524953 5.648040 6.229080 41 H 4.196356 4.568171 4.926722 10.706383 4.597912 42 H 7.135030 6.263850 8.282895 14.922184 7.144173 43 H 6.722197 6.106773 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678418 47 H 6.640983 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213445 4.789396 4.818325 3.915602 4.672955 18 C 6.677298 4.387645 4.271201 3.671005 4.347086 19 C 10.386744 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284208 4.933881 5.478599 21 C 8.381623 6.411729 6.529593 6.146631 6.769432 22 C 9.262779 7.492137 7.596458 7.344970 7.885374 23 C 9.267940 7.684052 7.631081 7.543969 7.934406 24 C 8.384573 6.840133 6.599860 6.599407 6.872799 25 C 7.406755 5.641333 5.344383 5.237345 5.562449 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587160 2.534395 3.622873 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094784 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621556 6.564242 6.821445 6.313057 7.047300 38 H 10.098444 8.352987 8.558077 8.275879 8.863998 39 H 8.636383 7.297489 6.941208 7.075224 7.214670 40 H 6.860205 5.154817 4.628384 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176641 6.058324 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943544 7.060143 8.909866 7.156913 33 H 5.732499 7.626452 7.224900 11.301360 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011113 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767096 4.797415 4.188656 8.574384 5.084867 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079505 9.034266 7.925738 6.715098 27 C 8.701222 9.609105 9.364006 8.141989 7.057322 28 C 10.084505 10.992485 10.722788 9.478697 8.418505 29 C 10.848537 11.856193 11.712666 10.522971 9.381376 30 C 10.332899 11.440596 11.459996 10.364844 9.134177 31 C 8.979208 10.110795 10.191784 9.149164 7.886783 32 H 7.930563 8.381539 8.115103 7.353284 6.843818 33 H 9.104167 10.069969 10.132473 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539546 35 H 6.804354 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252797 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394864 6.411501 42 H 11.925701 12.922299 12.749783 11.539426 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556449 45 H 5.425978 6.527317 6.827123 6.108543 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779214 7.935561 8.090680 7.125562 5.813463 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212632 7.220861 33 H 3.166473 3.691031 4.104778 4.099175 3.622095 34 H 3.196111 3.611470 4.996549 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146017 10.516531 11.167035 10.526934 38 H 10.057761 10.632977 12.018673 12.853067 12.391364 39 H 8.148491 8.179860 9.462071 10.598623 10.582410 40 H 5.896195 6.121851 7.460136 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666550 3.192118 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747113 8.548883 5.221556 5.207273 37 H 9.149682 8.385538 9.278816 5.635475 6.817839 38 H 11.045410 9.135783 10.909128 7.025675 8.942899 39 H 9.444195 7.408328 9.508963 5.021412 8.084451 40 H 7.128743 6.481375 7.589260 2.755640 5.630264 41 H 3.369568 5.286261 4.249535 3.171777 4.523268 42 H 3.390737 7.995287 4.866318 6.933455 6.065734 43 H 2.136404 8.009666 4.124305 6.557336 4.578001 44 H 2.810309 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421938 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807150 10.090451 7.331089 5.431273 42 H 11.095784 12.250126 13.924528 11.573553 9.489868 43 H 9.732365 11.175785 13.144321 11.547093 9.237921 44 H 6.033380 7.108835 9.063448 8.307969 6.114515 45 H 4.831146 5.527655 7.345662 6.680138 4.606812 46 H 5.808377 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965269 8.864647 7.544067 5.156774 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983256 4.908321 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191052626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1443 954. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000097 0.000000412 0.000000070 2 9 0.000000267 0.000000906 0.000000529 3 9 -0.000000155 0.000000609 0.000000026 4 8 -0.000000084 0.000000052 -0.000000156 5 7 0.000000586 0.000000028 0.000000331 6 7 0.000000511 -0.000000449 0.000000408 7 7 0.000000552 -0.000000229 0.000000456 8 7 -0.000000241 -0.000000009 -0.000000132 9 7 -0.000000465 -0.000001787 -0.000000978 10 6 0.000000592 -0.000000677 0.000000520 11 6 0.000000577 0.000000037 0.000000650 12 6 0.000000357 0.000000075 0.000000353 13 6 0.000000108 0.000000394 0.000000131 14 6 -0.000000086 0.000000457 0.000000069 15 6 -0.000000358 0.000000655 -0.000000144 16 6 -0.000000025 0.000000232 -0.000000012 17 6 -0.000000047 0.000000029 -0.000000116 18 6 -0.000000111 -0.000000229 -0.000000180 19 6 -0.000000383 -0.000001529 -0.000000814 20 6 -0.000000213 -0.000000518 -0.000000354 21 6 -0.000000122 -0.000000734 -0.000000396 22 6 -0.000000129 -0.000001073 -0.000000556 23 6 -0.000000396 -0.000001155 -0.000000678 24 6 -0.000000459 -0.000000977 -0.000000670 25 6 -0.000000302 -0.000000705 -0.000000472 26 6 0.000000092 0.000000522 0.000000230 27 6 -0.000000044 0.000000461 0.000000088 28 6 -0.000000049 0.000000652 0.000000196 29 6 0.000000083 0.000000980 0.000000330 30 6 0.000000179 0.000001041 0.000000463 31 6 0.000000153 0.000000830 0.000000414 32 1 0.000000698 -0.000000777 0.000000407 33 1 0.000000695 0.000000240 0.000000744 34 1 -0.000000124 -0.000000112 -0.000000040 35 1 -0.000000000 0.000000723 0.000000215 36 1 -0.000000069 -0.000000068 -0.000000059 37 1 -0.000000061 -0.000000618 -0.000000229 38 1 -0.000000152 -0.000001207 -0.000000513 39 1 -0.000000499 -0.000001101 -0.000000785 40 1 -0.000000394 -0.000000521 -0.000000524 41 1 -0.000000146 0.000000250 -0.000000067 42 1 0.000000072 0.000001119 0.000000404 43 1 0.000000259 0.000001261 0.000000630 44 1 0.000000441 0.000000346 0.000000500 45 1 0.000000325 0.000000010 0.000000337 46 1 -0.000000486 0.000000489 -0.000000320 47 1 -0.000000481 0.000000800 -0.000000215 48 1 -0.000000371 0.000000866 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 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= 1.77D-11 DEPred=-9.40D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00263 0.00300 0.00393 0.00462 Eigenvalues --- 0.00805 0.00946 0.01265 0.01422 0.01632 Eigenvalues --- 0.01796 0.01920 0.02042 0.02068 0.02075 Eigenvalues --- 0.02128 0.02140 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02246 0.02255 0.02274 0.02301 0.02413 Eigenvalues --- 0.02467 0.02491 0.03101 0.04574 0.04657 Eigenvalues --- 0.04893 0.05086 0.05475 0.05555 0.05582 Eigenvalues --- 0.05734 0.06013 0.06126 0.06671 0.07189 Eigenvalues --- 0.07390 0.08499 0.08616 0.09890 0.12580 Eigenvalues --- 0.15071 0.15506 0.15821 0.15898 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16021 0.16132 0.16158 0.16874 0.18502 Eigenvalues --- 0.19059 0.19233 0.20745 0.21965 0.22066 Eigenvalues --- 0.22249 0.22807 0.22980 0.23340 0.23751 Eigenvalues --- 0.23993 0.24560 0.24691 0.24808 0.24963 Eigenvalues --- 0.25069 0.25111 0.25816 0.26236 0.26448 Eigenvalues --- 0.27261 0.28437 0.29414 0.29555 0.30955 Eigenvalues --- 0.32168 0.33578 0.34444 0.34486 0.34527 Eigenvalues --- 0.34601 0.34682 0.34810 0.35070 0.35350 Eigenvalues --- 0.35416 0.35441 0.35473 0.35490 0.35575 Eigenvalues --- 0.35688 0.35935 0.35977 0.36395 0.37002 Eigenvalues --- 0.39526 0.40595 0.41271 0.41905 0.42338 Eigenvalues --- 0.42885 0.43957 0.45359 0.45700 0.46616 Eigenvalues --- 0.46793 0.46811 0.47153 0.47493 0.47578 Eigenvalues --- 0.47952 0.48521 0.49165 0.51029 0.51520 Eigenvalues --- 0.52272 0.53725 0.54102 0.56087 0.59230 Eigenvalues --- 0.64078 0.67593 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.68917056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08622747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.502564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211066 5.092798 6 7 0 2.119619 10.938335 5.949375 7 7 0 2.690754 12.639411 4.570851 8 7 0 -0.488453 7.380322 6.491851 9 7 0 3.765257 4.201912 11.975030 10 6 0 3.039175 11.819617 5.596134 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808752 17 6 0 -2.183379 7.277743 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264260 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365489 10.063858 22 6 0 0.820339 5.789969 10.913497 23 6 0 2.016637 5.276167 10.391301 24 6 0 2.266330 5.347860 9.013788 25 6 0 1.326194 5.922771 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288438 1.971346 28 6 0 1.298761 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875808 6.102688 33 1 0 0.819206 12.621160 3.514928 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976483 4.142132 36 1 0 -2.733575 7.069893 8.959581 37 1 0 -1.020124 6.779536 10.485428 38 1 0 0.631351 5.743177 11.980536 39 1 0 3.191581 4.950856 8.610003 40 1 0 1.514934 5.971675 7.106320 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261063 6.515249 3.636677 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206949 3.088516 1.350426 7 N 7.631351 5.337284 5.675147 4.507068 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150267 9.016922 10.175155 10 C 7.212566 5.853087 6.192065 4.070753 2.082825 11 C 6.597605 4.029090 5.272004 3.817867 1.345972 12 C 4.088569 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250048 7.982085 9.175009 20 C 3.983144 7.641962 9.476519 4.753337 6.055175 21 C 4.699787 8.733145 10.833268 6.075902 7.048703 22 C 6.074299 9.959002 11.629706 6.963134 7.959512 23 C 6.765144 10.226127 11.210977 6.768346 8.007232 24 C 6.297209 9.317124 9.905937 5.611663 7.147315 25 C 4.981842 7.997378 8.968452 4.473592 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837453 4.794722 3.124972 33 H 6.782682 3.424320 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847541 37 H 4.424022 8.743921 11.363590 6.577999 7.298242 38 H 6.770951 10.821202 12.678316 7.984217 8.807363 39 H 7.122506 9.756667 9.744004 5.799744 7.475702 40 H 4.925970 7.377602 7.958799 3.626025 5.627428 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153626 2.315877 6.154668 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186733 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349287 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400557 6.487083 1.163107 9.112926 20 C 5.632517 7.872642 2.462875 5.393382 6.856323 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339918 23 C 7.197324 9.410071 5.090055 2.592275 8.176549 24 C 6.376956 8.549067 4.252047 3.511258 7.359436 25 C 5.543392 7.742711 2.871081 4.833950 6.659316 26 C 4.030769 4.384341 4.428573 11.349544 4.665395 27 C 4.406734 4.500223 5.184424 11.515260 4.793932 28 C 5.494141 5.080838 6.533952 12.828820 5.644489 29 C 6.186638 5.536349 7.209795 13.920859 6.317566 30 C 5.925631 5.438104 6.691542 13.794186 6.220029 31 C 4.916579 4.881692 5.366661 12.575045 5.443478 32 H 2.100893 2.150984 6.359925 9.665670 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251703 5.040938 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908645 9.115425 4.073362 5.635861 8.110827 38 H 8.098118 10.329695 5.836083 3.492406 9.136811 39 H 6.639123 8.699394 4.891985 3.494772 7.502433 40 H 5.135356 7.229790 2.524958 5.648040 6.229157 41 H 4.196341 4.568182 4.926724 10.706386 4.597905 42 H 7.135014 6.263845 8.282896 14.922187 7.144157 43 H 6.722186 6.106762 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978077 2.990739 9.638738 6.678421 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386763 8.973219 8.930557 8.920799 9.263586 20 C 7.394477 5.368948 5.284208 4.933881 5.478596 21 C 8.381604 6.411709 6.529582 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885374 23 C 9.267956 7.684054 7.631082 7.543968 7.934400 24 C 8.384615 6.840151 6.599872 6.599408 6.872789 25 C 7.406795 5.641353 5.344395 5.237347 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672068 37 H 8.621513 6.564207 6.821425 6.313050 7.047305 38 H 10.098418 8.352964 8.558064 8.275875 8.864000 39 H 8.636446 7.297520 6.941227 7.075228 7.214657 40 H 6.860270 5.154854 4.628409 4.613569 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769879 7.943549 7.060156 8.909903 7.156933 33 H 5.732497 7.626437 7.224897 11.301377 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887906 6.132714 45 H 2.554875 3.925593 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188656 8.574376 5.084864 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034267 7.925749 6.715110 27 C 8.701213 9.609098 9.364008 8.142001 7.057334 28 C 10.084496 10.992477 10.722790 9.478709 8.418516 29 C 10.848528 11.856185 11.712667 10.522982 9.381387 30 C 10.332889 11.440588 11.459997 10.364854 9.134187 31 C 8.979198 10.110786 10.191784 9.149174 7.886793 32 H 7.930557 8.381540 8.115135 7.353346 6.843875 33 H 9.104146 10.069955 10.132486 9.232146 8.174445 34 H 5.107208 6.002232 5.849500 4.732824 3.539559 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044855 8.668639 7.394877 6.411515 42 H 11.925692 12.922291 12.749785 11.539437 10.419771 43 H 11.064790 12.224686 12.326940 11.277440 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425956 6.527300 6.827123 6.108559 4.918108 46 H 6.441717 7.429043 7.308092 6.150817 4.920391 47 H 6.779221 7.935565 8.090674 7.125547 5.813448 48 H 7.832418 8.935364 8.935485 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212613 7.220845 33 H 3.166489 3.691057 4.104805 4.099195 3.622104 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.146000 10.516514 11.167016 10.526915 38 H 10.057747 10.632964 12.018661 12.853054 12.391350 39 H 8.148510 8.179880 9.462091 10.598642 10.582428 40 H 5.896217 6.121875 7.460158 8.471812 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026386 4.977359 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747116 8.548863 5.221554 5.207273 37 H 9.149662 8.385506 9.278770 5.635458 6.817832 38 H 11.045397 9.135767 10.909099 7.025664 8.942895 39 H 9.444212 7.408417 9.509022 5.021431 8.084455 40 H 7.128763 6.481458 7.589320 2.755670 5.630269 41 H 3.369568 5.286249 4.249564 3.171777 4.523268 42 H 3.390737 7.995266 4.866336 6.933455 6.065733 43 H 2.136404 8.009650 4.124306 6.557336 4.577999 44 H 2.810311 5.155505 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247583 7.421939 6.262560 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807134 10.090439 7.331111 5.431299 42 H 11.095783 12.250108 13.924515 11.573572 9.489888 43 H 9.732361 11.175765 13.144307 11.547110 9.237939 44 H 6.033363 7.108796 9.063421 8.307995 6.114546 45 H 4.831134 5.527616 7.345636 6.680166 4.606848 46 H 5.808382 6.877570 8.454211 6.377348 4.041413 47 H 5.372542 6.965284 8.864657 7.544046 5.156748 48 H 6.703195 8.112407 9.924596 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189036020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2949 2751. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000029 0.000000348 0.000000143 2 9 0.000000305 0.000000903 0.000000524 3 9 -0.000000127 0.000000586 0.000000026 4 8 -0.000000051 0.000000015 -0.000000051 5 7 0.000000401 -0.000000165 0.000000596 6 7 0.000000415 -0.000000345 0.000000238 7 7 0.000000898 -0.000000253 0.000000653 8 7 -0.000000106 -0.000000019 -0.000000228 9 7 -0.000000403 -0.000001820 -0.000000920 10 6 0.000000591 -0.000000495 0.000000412 11 6 0.000000592 -0.000000120 0.000000580 12 6 0.000000413 0.000000199 0.000000342 13 6 0.000000027 0.000000302 0.000000158 14 6 -0.000000091 0.000000466 0.000000045 15 6 -0.000000399 0.000000711 -0.000000152 16 6 -0.000000157 0.000000300 0.000000006 17 6 -0.000000138 0.000000030 -0.000000097 18 6 -0.000000189 -0.000000183 -0.000000171 19 6 -0.000000625 -0.000001373 -0.000001039 20 6 -0.000000208 -0.000000532 -0.000000409 21 6 -0.000000150 -0.000000763 -0.000000277 22 6 -0.000000102 -0.000001125 -0.000000548 23 6 -0.000000209 -0.000001263 -0.000000577 24 6 -0.000000386 -0.000000999 -0.000000497 25 6 -0.000000298 -0.000000655 -0.000000539 26 6 0.000000058 0.000000528 0.000000187 27 6 -0.000000048 0.000000446 0.000000102 28 6 -0.000000081 0.000000707 0.000000129 29 6 0.000000089 0.000000947 0.000000352 30 6 0.000000163 0.000001032 0.000000529 31 6 0.000000138 0.000000844 0.000000371 32 1 0.000000637 -0.000000791 0.000000386 33 1 0.000000631 0.000000293 0.000000660 34 1 -0.000000104 -0.000000081 -0.000000117 35 1 0.000000033 0.000000718 0.000000225 36 1 -0.000000095 -0.000000051 -0.000000106 37 1 -0.000000060 -0.000000667 -0.000000240 38 1 -0.000000185 -0.000001219 -0.000000545 39 1 -0.000000509 -0.000001052 -0.000000804 40 1 -0.000000370 -0.000000496 -0.000000523 41 1 -0.000000145 0.000000236 -0.000000050 42 1 0.000000071 0.000001127 0.000000398 43 1 0.000000272 0.000001264 0.000000624 44 1 0.000000441 0.000000349 0.000000555 45 1 0.000000328 -0.000000012 0.000000293 46 1 -0.000000461 0.000000476 -0.000000309 47 1 -0.000000465 0.000000801 -0.000000222 48 1 -0.000000371 0.000000850 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000043 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -4.09D-12 DEPred=-7.50D-12 R= 5.46D-01 Trust test= 5.46D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00252 0.00309 0.00396 0.00509 Eigenvalues --- 0.00796 0.00938 0.01246 0.01429 0.01632 Eigenvalues --- 0.01796 0.01919 0.02041 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02246 0.02255 0.02275 0.02299 0.02412 Eigenvalues --- 0.02467 0.02490 0.03093 0.04569 0.04660 Eigenvalues --- 0.04871 0.05081 0.05479 0.05554 0.05578 Eigenvalues --- 0.05794 0.05967 0.06122 0.06669 0.07200 Eigenvalues --- 0.07394 0.08491 0.08600 0.09872 0.12586 Eigenvalues --- 0.15089 0.15517 0.15774 0.15891 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16007 0.16018 Eigenvalues --- 0.16022 0.16131 0.16162 0.16889 0.18421 Eigenvalues --- 0.19019 0.19240 0.20753 0.21972 0.22069 Eigenvalues --- 0.22091 0.22760 0.22981 0.23354 0.23761 Eigenvalues --- 0.23994 0.24526 0.24687 0.24811 0.24964 Eigenvalues --- 0.25070 0.25111 0.25819 0.26227 0.26419 Eigenvalues --- 0.27271 0.28442 0.29414 0.29582 0.30967 Eigenvalues --- 0.32167 0.33578 0.34437 0.34482 0.34521 Eigenvalues --- 0.34572 0.34683 0.34810 0.35078 0.35351 Eigenvalues --- 0.35416 0.35439 0.35471 0.35491 0.35576 Eigenvalues --- 0.35688 0.35950 0.35978 0.36385 0.36964 Eigenvalues --- 0.39510 0.40513 0.41241 0.41889 0.42343 Eigenvalues --- 0.42866 0.43908 0.45347 0.45673 0.46624 Eigenvalues --- 0.46793 0.46800 0.47109 0.47494 0.47578 Eigenvalues --- 0.47949 0.48513 0.49165 0.50943 0.51481 Eigenvalues --- 0.52199 0.53706 0.54090 0.56104 0.59226 Eigenvalues --- 0.64115 0.67568 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.70590968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08234454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.601224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815042 2.790373 3 9 0 2.386528 9.352713 -0.045699 4 8 0 1.084103 8.429514 4.475448 5 7 0 1.111886 11.211061 5.092799 6 7 0 2.119615 10.938332 5.949391 7 7 0 2.690787 12.639378 4.570846 8 7 0 -0.488455 7.380331 6.491854 9 7 0 3.765267 4.201933 11.975032 10 6 0 3.039186 11.819598 5.596148 11 6 0 1.470194 12.222786 4.280600 12 6 0 -0.110304 10.438754 5.112232 13 6 0 -0.053786 9.196371 4.180117 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367111 7.117284 3.454780 16 6 0 -1.474116 7.894583 5.808755 17 6 0 -2.183384 7.277734 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981022 4.684202 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110097 6.365445 10.063853 22 6 0 0.820320 5.789930 10.913492 23 6 0 2.016643 5.276178 10.391302 24 6 0 2.266357 5.347916 9.013795 25 6 0 1.326216 5.922822 8.172842 26 6 0 0.068951 9.647074 2.728422 27 6 0 1.185568 9.288432 1.971342 28 6 0 1.298751 9.714390 0.656567 29 6 0 0.333099 10.497236 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993494 11.875786 6.102712 33 1 0 0.819252 12.621130 3.514900 34 1 0 0.904847 7.986692 5.328332 35 1 0 -2.211281 8.976494 4.142139 36 1 0 -2.733582 7.069879 8.959576 37 1 0 -1.020166 6.779452 10.485420 38 1 0 0.631314 5.743103 11.980526 39 1 0 3.191626 4.950952 8.610014 40 1 0 1.514974 5.971760 7.106332 41 1 0 1.959743 8.677228 2.417917 42 1 0 0.455422 10.811350 -0.987688 43 1 0 -1.573382 11.472715 0.357953 44 1 0 -0.940693 11.088955 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485823 6.497254 3.634457 47 1 0 -2.261077 6.515260 3.636682 48 1 0 -1.369398 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444979 3.889969 5.610911 2.849367 0.000000 6 N 5.931012 5.191591 6.206974 3.088521 1.350426 7 N 7.631366 5.337296 5.675142 4.507049 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700827 13.150263 9.016920 10.175138 10 C 7.212572 5.853097 6.192085 4.070747 2.082826 11 C 6.597625 4.029100 5.271987 3.817845 1.345972 12 C 4.088584 3.016210 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715814 3.809642 5.598241 2.961784 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343734 9.527854 4.980220 5.923950 18 C 2.543405 6.357612 8.778618 4.076003 5.343198 19 C 8.189469 11.583980 12.250045 7.982083 9.174993 20 C 3.983144 7.641965 9.476518 4.753337 6.055171 21 C 4.699786 8.733161 10.833279 6.075917 7.048731 22 C 6.074299 9.959015 11.629716 6.963146 7.959531 23 C 6.765145 10.226128 11.210974 6.768345 8.007219 24 C 6.297211 9.317112 9.905921 5.611646 7.147271 25 C 4.981845 7.997365 8.968435 4.473573 6.123567 26 C 5.266996 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034951 4.685626 29 C 7.842460 3.617508 2.352515 4.948575 5.159376 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928169 6.837484 4.794719 3.124972 33 H 6.782709 3.424331 5.081021 4.308415 2.136281 34 H 4.104965 4.782220 5.739477 0.977566 3.239582 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254366 10.607631 6.044066 6.847553 37 H 4.424020 8.743951 11.363613 6.578025 7.298299 38 H 6.770949 10.821223 12.678333 7.984236 8.807400 39 H 7.122509 9.756645 9.743975 5.799714 7.475632 40 H 4.925975 7.377578 7.958767 3.625983 5.627349 41 H 6.561606 4.513961 2.589947 2.249787 3.780762 42 H 8.875956 4.504996 2.596948 5.992849 6.128869 43 H 7.371091 2.555355 4.509793 5.768628 5.449578 44 H 4.153649 2.315875 6.154666 3.361514 2.072642 45 H 3.494996 3.844201 6.773017 2.723601 2.043561 46 H 4.209497 4.652274 5.472439 2.627844 5.186464 47 H 3.464346 4.390144 6.573530 3.944380 5.962189 48 H 4.611209 3.469283 4.882160 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444735 6.438589 0.000000 9 N 9.186707 11.276833 7.632929 0.000000 10 C 1.321749 1.358184 5.740525 9.962237 0.000000 11 C 2.203732 1.321983 5.672329 11.349261 2.086855 12 C 2.433711 3.603048 3.376434 10.050672 3.472778 13 C 3.299763 4.420368 2.971711 10.014503 4.295688 14 C 4.610607 5.902653 2.477978 10.052248 5.731834 15 C 5.742887 6.943030 3.172546 10.365099 6.790631 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028377 8.039328 2.306679 7.760711 7.344408 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252515 10.400522 6.487083 1.163107 9.112890 20 C 5.632504 7.872628 2.462875 5.393382 6.856305 21 C 6.543066 8.796608 3.732603 4.832374 7.721797 22 C 7.268873 9.520648 4.877822 3.510173 8.339929 23 C 7.197303 9.410042 5.090056 2.592275 8.176518 24 C 6.376901 8.548997 4.252045 3.511258 7.359364 25 C 5.543335 7.742645 2.871077 4.833950 6.659248 26 C 4.030783 4.384340 4.428572 11.349542 4.665405 27 C 4.406755 4.500217 5.184422 11.515257 4.793946 28 C 5.494164 5.080837 6.533951 12.828817 5.644508 29 C 6.186659 5.536355 7.209795 13.920856 6.317587 30 C 5.925647 5.438115 6.691542 13.794183 6.220046 31 C 4.916591 4.881700 5.366661 12.575043 5.443491 32 H 2.100892 2.150984 6.359907 9.665622 1.081882 33 H 3.232568 2.148952 6.167522 12.293727 3.146768 34 H 3.251701 5.040918 1.913831 8.166089 4.395258 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897802 8.927713 3.350617 7.717067 8.197398 37 H 6.908695 9.115486 4.073370 5.635860 8.110881 38 H 8.098150 10.329733 5.836087 3.492405 9.136844 39 H 6.639039 8.699288 4.891981 3.494773 7.502328 40 H 5.135264 7.229685 2.524951 5.648040 6.229051 41 H 4.196363 4.568169 4.926721 10.706383 4.597916 42 H 7.135036 6.263853 8.282895 14.922184 7.144179 43 H 6.722201 6.106776 7.453148 14.707888 6.988190 44 H 3.261295 3.957249 4.088092 10.981602 4.117854 45 H 2.521027 4.186618 2.766222 9.226174 3.749582 46 H 5.645388 6.978064 2.990744 9.638748 6.678418 47 H 6.640983 7.930854 3.470237 10.544969 7.750374 48 H 6.088574 6.954190 4.179706 11.327557 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389956 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969501 2.522786 1.504290 2.481298 17 C 7.213449 4.789400 4.818326 3.915602 4.672953 18 C 6.677299 4.387647 4.271202 3.671005 4.347085 19 C 10.386740 8.973217 8.930555 8.920800 9.263592 20 C 7.394470 5.368952 5.284209 4.933882 5.478599 21 C 8.381633 6.411739 6.529599 6.146632 6.769431 22 C 9.262787 7.492145 7.596462 7.344972 7.885373 23 C 9.267937 7.684053 7.631082 7.543970 7.934407 24 C 8.384560 6.840127 6.599857 6.599406 6.872802 25 C 7.406742 5.641327 5.344379 5.237344 5.562452 26 C 3.317685 2.518222 1.524997 2.537944 2.998284 27 C 3.744879 3.587160 2.534395 3.622873 3.664784 28 C 4.410789 4.728963 3.809607 4.770380 4.656370 29 C 4.714868 5.089184 4.354289 5.125956 5.094783 30 C 4.376790 4.399717 3.851667 4.424464 4.635644 31 C 3.681186 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641399 33 H 1.081064 2.859775 3.596344 4.874730 5.922510 34 H 4.400211 2.662675 1.923720 2.474488 3.070483 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131237 5.747432 5.877628 4.951776 5.672061 37 H 8.621576 6.564258 6.821454 6.313060 7.047297 38 H 10.098459 8.352999 8.558084 8.275881 8.863996 39 H 8.636361 7.297478 6.941201 7.075223 7.214674 40 H 6.860181 5.154803 4.628375 4.613562 4.790873 41 H 4.034877 3.827193 2.725648 3.862783 3.817915 42 H 5.547682 6.137418 5.438167 6.176641 6.058323 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720723 1.091175 2.189483 2.813676 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084835 4.226140 2.787406 2.170061 1.092424 47 H 6.849297 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429167 2.801109 24 C 5.545172 4.944425 3.764594 2.452724 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992419 8.554671 12.912220 9.548911 30 C 5.875056 8.223350 7.968250 12.734349 9.098616 31 C 4.533759 6.861612 6.616154 11.494363 7.770746 32 H 6.769871 7.943543 7.060141 8.909858 7.156909 33 H 5.732500 7.626459 7.224903 11.301357 8.089864 34 H 2.428735 4.179006 3.163878 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674964 3.408138 39 H 6.187177 5.883435 4.634026 2.675917 3.408514 40 H 3.783597 4.034819 2.687435 4.592981 2.152348 41 H 4.888937 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521053 8.785505 8.671500 13.629896 9.876670 44 H 3.382602 5.142285 5.011117 9.887906 6.132723 45 H 2.554877 3.925608 3.539298 8.134949 4.485705 46 H 2.767096 4.797413 4.188656 8.574385 5.084867 47 H 2.690676 4.482416 4.395243 9.434635 5.581537 48 H 3.436327 5.707072 5.403614 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079509 9.034267 7.925735 6.715094 27 C 8.701226 9.609109 9.364006 8.141985 7.057317 28 C 10.084509 10.992488 10.722788 9.478693 8.418500 29 C 10.848541 11.856196 11.712666 10.522967 9.381372 30 C 10.332904 11.440600 11.459997 10.364841 9.134174 31 C 8.979214 10.110799 10.191784 9.149161 7.886780 32 H 7.930571 8.381544 8.115096 7.353264 6.843799 33 H 9.104179 10.069978 10.132471 9.232096 8.174398 34 H 5.107221 6.002243 5.849499 4.732809 3.539541 35 H 6.804355 8.074405 8.403555 7.546447 6.171335 36 H 2.932291 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044865 8.668637 7.394859 6.411496 42 H 11.925705 12.922303 12.749783 11.539423 10.419756 43 H 11.064805 12.224699 12.326940 11.277427 10.014064 44 H 7.097215 8.256004 8.569516 7.792914 6.556444 45 H 5.425989 6.527326 6.827125 6.108537 4.918083 46 H 6.441714 7.429042 7.308100 6.150834 4.920407 47 H 6.779210 7.935557 8.090680 7.125566 5.813468 48 H 7.832417 8.935365 8.935492 7.822531 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635160 5.625573 6.449323 7.212640 7.220867 33 H 3.166467 3.691021 4.104769 4.099168 3.622091 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302289 8.313672 9.601725 10.033011 9.219314 37 H 8.341490 9.146025 10.516539 11.167043 10.526943 38 H 10.057767 10.632983 12.018679 12.853073 12.391370 39 H 8.148484 8.179852 9.462064 10.598616 10.582403 40 H 5.896186 6.121841 7.460127 8.471783 8.316525 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653789 4.733128 5.437916 5.221185 47 H 4.007771 4.726860 5.638076 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233652 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481670 0.000000 33 H 3.117907 4.162706 0.000000 34 H 4.435404 5.026376 4.977337 0.000000 35 H 2.834333 7.123832 4.781311 3.478077 0.000000 36 H 7.859567 8.747113 8.548891 5.221556 5.207273 37 H 9.149691 8.385555 9.278837 5.635482 6.817842 38 H 11.045417 9.135795 10.909143 7.025681 8.942901 39 H 9.444188 7.408298 9.508942 5.021405 8.084449 40 H 7.128735 6.481345 7.589238 2.755628 5.630261 41 H 3.369568 5.286268 4.249524 3.171776 4.523268 42 H 3.390737 7.995296 4.866311 6.933455 6.065734 43 H 2.136404 8.009672 4.124303 6.557336 4.578001 44 H 2.810308 5.155505 2.679653 3.643637 2.559926 45 H 4.108168 4.599312 3.788112 2.557236 3.021666 46 H 4.247580 7.421939 6.262538 2.649831 3.062936 47 H 4.427273 8.598616 6.839950 3.879416 2.513094 48 H 3.063716 7.888865 5.746266 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312648 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302391 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807158 10.090456 7.331080 5.431262 42 H 11.095785 12.250134 13.924534 11.573546 9.489860 43 H 9.732367 11.175794 13.144328 11.547087 9.237914 44 H 6.033386 7.108852 9.063461 8.307959 6.114503 45 H 4.831151 5.527672 7.345675 6.680128 4.606797 46 H 5.808375 6.877562 8.454207 6.377371 4.041441 47 H 5.372529 6.965262 8.864642 7.544075 5.156784 48 H 6.703188 8.112403 9.924594 8.087637 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494718 6.392308 6.055863 4.767125 4.408844 47 H 4.896409 6.871722 5.983256 4.908322 4.823644 48 H 3.556900 5.129986 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191305935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2875 33. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000091 0.000000394 0.000000100 2 9 0.000000257 0.000000903 0.000000531 3 9 -0.000000161 0.000000618 0.000000020 4 8 -0.000000032 0.000000037 -0.000000265 5 7 0.000000443 0.000000005 0.000000248 6 7 0.000000645 -0.000000462 0.000000538 7 7 0.000000515 -0.000000324 0.000000519 8 7 -0.000000270 0.000000025 -0.000000206 9 7 -0.000000521 -0.000001750 -0.000001034 10 6 0.000000598 -0.000000607 0.000000412 11 6 0.000000698 0.000000142 0.000000697 12 6 0.000000335 -0.000000015 0.000000329 13 6 0.000000117 0.000000463 0.000000127 14 6 -0.000000083 0.000000413 0.000000092 15 6 -0.000000355 0.000000659 -0.000000122 16 6 0.000000015 0.000000220 -0.000000040 17 6 -0.000000086 0.000000065 -0.000000150 18 6 -0.000000125 -0.000000275 -0.000000057 19 6 -0.000000173 -0.000001660 -0.000000616 20 6 -0.000000202 -0.000000519 -0.000000332 21 6 -0.000000169 -0.000000704 -0.000000475 22 6 -0.000000212 -0.000001030 -0.000000544 23 6 -0.000000445 -0.000001134 -0.000000681 24 6 -0.000000474 -0.000000952 -0.000000822 25 6 -0.000000325 -0.000000688 -0.000000487 26 6 0.000000102 0.000000522 0.000000237 27 6 -0.000000011 0.000000452 0.000000057 28 6 -0.000000085 0.000000653 0.000000225 29 6 0.000000108 0.000000983 0.000000326 30 6 0.000000203 0.000001032 0.000000444 31 6 0.000000114 0.000000853 0.000000404 32 1 0.000000655 -0.000000784 0.000000387 33 1 0.000000673 0.000000239 0.000000734 34 1 -0.000000149 -0.000000149 0.000000072 35 1 -0.000000002 0.000000745 0.000000208 36 1 -0.000000041 -0.000000075 -0.000000060 37 1 -0.000000045 -0.000000612 -0.000000226 38 1 -0.000000143 -0.000001207 -0.000000477 39 1 -0.000000472 -0.000001124 -0.000000782 40 1 -0.000000399 -0.000000531 -0.000000526 41 1 -0.000000148 0.000000256 -0.000000063 42 1 0.000000071 0.000001114 0.000000414 43 1 0.000000251 0.000001261 0.000000635 44 1 0.000000436 0.000000362 0.000000471 45 1 0.000000322 0.000000021 0.000000379 46 1 -0.000000484 0.000000495 -0.000000322 47 1 -0.000000482 0.000000799 -0.000000216 48 1 -0.000000370 0.000000873 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000532 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 0.000000048 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= 1.46D-11 DEPred=-1.60D-11 R=-9.09D-01 Trust test=-9.09D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00300 0.00393 0.00462 Eigenvalues --- 0.00806 0.00947 0.01266 0.01423 0.01633 Eigenvalues --- 0.01796 0.01920 0.02043 0.02068 0.02075 Eigenvalues --- 0.02128 0.02140 0.02156 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02248 0.02255 0.02275 0.02301 0.02414 Eigenvalues --- 0.02468 0.02492 0.03101 0.04577 0.04657 Eigenvalues --- 0.04897 0.05086 0.05476 0.05555 0.05582 Eigenvalues --- 0.05735 0.06018 0.06133 0.06668 0.07197 Eigenvalues --- 0.07391 0.08499 0.08613 0.09896 0.12582 Eigenvalues --- 0.15073 0.15505 0.15808 0.15899 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16022 0.16131 0.16158 0.16879 0.18497 Eigenvalues --- 0.19059 0.19235 0.20776 0.21960 0.22066 Eigenvalues --- 0.22260 0.22807 0.22986 0.23341 0.23754 Eigenvalues --- 0.23992 0.24560 0.24694 0.24812 0.24963 Eigenvalues --- 0.25070 0.25113 0.25816 0.26248 0.26441 Eigenvalues --- 0.27263 0.28448 0.29417 0.29567 0.30953 Eigenvalues --- 0.32178 0.33569 0.34444 0.34487 0.34528 Eigenvalues --- 0.34600 0.34683 0.34810 0.35071 0.35350 Eigenvalues --- 0.35416 0.35439 0.35472 0.35491 0.35578 Eigenvalues --- 0.35688 0.35941 0.35978 0.36404 0.36994 Eigenvalues --- 0.39527 0.40555 0.41315 0.41920 0.42338 Eigenvalues --- 0.42893 0.43971 0.45360 0.45683 0.46606 Eigenvalues --- 0.46794 0.46818 0.47160 0.47471 0.47574 Eigenvalues --- 0.47949 0.48503 0.49167 0.51069 0.51529 Eigenvalues --- 0.52303 0.53732 0.54102 0.56086 0.59220 Eigenvalues --- 0.64109 0.67610 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.99882775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08859813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 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2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.682282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386543 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211067 5.092798 6 7 0 2.119619 10.938336 5.949373 7 7 0 2.690751 12.639414 4.570851 8 7 0 -0.488453 7.380321 6.491851 9 7 0 3.765255 4.201910 11.975030 10 6 0 3.039174 11.819619 5.596133 11 6 0 1.470160 12.222812 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342814 4.378001 15 6 0 -1.367097 7.117275 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684184 11.264260 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063859 22 6 0 0.820340 5.789970 10.913498 23 6 0 2.016637 5.276165 10.391302 24 6 0 2.266329 5.347856 9.013788 25 6 0 1.326192 5.922768 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875811 6.102685 33 1 0 0.819203 12.621161 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142131 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020122 6.779541 10.485429 38 1 0 0.631352 5.743181 11.980536 39 1 0 3.191579 4.950851 8.610002 40 1 0 1.514932 5.971671 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261062 6.515248 3.636677 48 1 0 -1.369380 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931010 5.191585 6.206947 3.088516 1.350426 7 N 7.631350 5.337283 5.675148 4.507069 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380983 9 N 9.349677 12.700828 13.150267 9.016923 10.175157 10 C 7.212566 5.853086 6.192064 4.070754 2.082825 11 C 6.597604 4.029088 5.272005 3.817868 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076003 5.343197 19 C 8.189468 11.583981 12.250049 7.982085 9.175011 20 C 3.983144 7.641962 9.476520 4.753337 6.055176 21 C 4.699787 8.733144 10.833267 6.075902 7.048703 22 C 6.074299 9.959001 11.629706 6.963133 7.959512 23 C 6.765144 10.226127 11.210978 6.768347 8.007233 24 C 6.297209 9.317125 9.905938 5.611664 7.147319 25 C 4.981842 7.997378 8.968453 4.473593 6.123616 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354766 4.068523 3.687353 3.687191 32 H 7.998005 6.928158 6.837452 4.794722 3.124972 33 H 6.782681 3.424319 5.081065 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449029 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363589 6.577997 7.298240 38 H 6.770951 10.821201 12.678315 7.984216 8.807362 39 H 7.122506 9.756668 9.744005 5.799746 7.475707 40 H 4.925970 7.377604 7.958801 3.626027 5.627432 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315877 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469287 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186735 11.276875 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962280 0.000000 11 C 2.203732 1.321983 5.672341 11.349290 2.086854 12 C 2.433712 3.603048 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943038 3.172542 10.365090 6.790631 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028379 8.039319 2.306679 7.760709 7.344408 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632519 7.872644 2.462875 5.393382 6.856325 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520635 4.877819 3.510173 8.339920 23 C 7.197327 9.410075 5.090055 2.592275 8.176553 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543396 7.742716 2.871081 4.833950 6.659321 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494140 5.080838 6.533952 12.828820 5.644488 29 C 6.186637 5.536349 7.209795 13.920860 6.317565 30 C 5.925630 5.438103 6.691542 13.794186 6.220028 31 C 4.916578 4.881692 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359927 9.665675 1.081882 33 H 3.232569 2.148952 6.167531 12.293752 3.146768 34 H 3.251704 5.040940 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897803 8.927699 3.350617 7.717063 8.197396 37 H 6.908643 9.115422 4.073362 5.635861 8.110825 38 H 8.098118 10.329695 5.836083 3.492405 9.136811 39 H 6.639129 8.699401 4.891986 3.494772 7.502441 40 H 5.135362 7.229796 2.524959 5.648040 6.229164 41 H 4.196340 4.568183 4.926724 10.706387 4.597905 42 H 7.135012 6.263845 8.282896 14.922188 7.144156 43 H 6.722185 6.106760 7.453148 14.707890 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645383 6.978078 2.990738 9.638737 6.678421 47 H 6.640982 7.930860 3.470233 10.544960 7.750376 48 H 6.088565 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213434 4.789385 4.818321 3.915602 4.672959 18 C 6.677298 4.387639 4.271199 3.671004 4.347086 19 C 10.386766 8.973220 8.930557 8.920799 9.263585 20 C 7.394478 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411708 6.529582 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885374 23 C 9.267958 7.684054 7.631083 7.543968 7.934400 24 C 8.384619 6.840153 6.599873 6.599408 6.872788 25 C 7.406799 5.641354 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923721 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747415 5.877623 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098417 8.352962 8.558063 8.275874 8.864000 39 H 8.636452 7.297523 6.941228 7.075228 7.214656 40 H 6.860276 5.154857 4.628411 4.613569 4.790851 41 H 4.034900 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021260 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368944 28 C 6.127441 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548911 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769880 7.943550 7.060158 8.909908 7.156935 33 H 5.732497 7.626436 7.224897 11.301379 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729839 4.583250 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382591 5.142263 5.011104 9.887906 6.132714 45 H 2.554875 3.925592 3.539289 8.134949 4.485698 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034268 7.925750 6.715111 27 C 8.701213 9.609098 9.364008 8.142003 7.057335 28 C 10.084496 10.992477 10.722790 9.478710 8.418518 29 C 10.848527 11.856185 11.712668 10.522983 9.381388 30 C 10.332888 11.440587 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886794 32 H 7.930558 8.381542 8.115139 7.353352 6.843881 33 H 9.104145 10.069955 10.132488 9.232150 8.174448 34 H 5.107207 6.002231 5.849500 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668640 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097181 8.255976 8.569513 7.792934 6.556465 45 H 5.425954 6.527299 6.827123 6.108561 4.918110 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779222 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632964 12.018660 12.853053 12.391349 39 H 8.148512 8.179882 9.462093 10.598644 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192119 3.927100 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834331 7.123833 4.781305 3.478078 0.000000 36 H 7.859561 8.747117 8.548862 5.221554 5.207273 37 H 9.149661 8.385505 9.278767 5.635457 6.817831 38 H 11.045396 9.135767 10.909098 7.025663 8.942895 39 H 9.444214 7.408425 9.509027 5.021432 8.084456 40 H 7.128764 6.481466 7.589325 2.755672 5.630269 41 H 3.369568 5.286248 4.249566 3.171777 4.523268 42 H 3.390737 7.995264 4.866337 6.933455 6.065732 43 H 2.136404 8.009648 4.124305 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421939 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807133 10.090438 7.331113 5.431301 42 H 11.095782 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547112 9.237941 44 H 6.033362 7.108793 9.063420 8.307997 6.114548 45 H 4.831134 5.527613 7.345634 6.680169 4.606851 46 H 5.808382 6.877570 8.454210 6.377346 4.041411 47 H 5.372543 6.965285 8.864657 7.544044 5.156746 48 H 6.703196 8.112408 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188669076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2039 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1316. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000355 0.000000166 2 9 0.000000325 0.000000898 0.000000508 3 9 -0.000000102 0.000000577 0.000000008 4 8 -0.000000067 0.000000010 -0.000000046 5 7 0.000000562 -0.000000191 0.000000761 6 7 0.000000248 -0.000000265 0.000000053 7 7 0.000001053 -0.000000103 0.000000582 8 7 -0.000000160 -0.000000018 -0.000000171 9 7 -0.000000479 -0.000001774 -0.000000989 10 6 0.000000549 -0.000000641 0.000000543 11 6 0.000000342 -0.000000313 0.000000586 12 6 0.000000517 0.000000301 0.000000342 13 6 0.000000023 0.000000333 0.000000150 14 6 -0.000000091 0.000000446 0.000000012 15 6 -0.000000416 0.000000723 -0.000000156 16 6 -0.000000058 0.000000249 0.000000090 17 6 -0.000000095 0.000000027 -0.000000094 18 6 -0.000000119 -0.000000171 -0.000000285 19 6 -0.000000260 -0.000001595 -0.000000709 20 6 -0.000000227 -0.000000522 -0.000000432 21 6 -0.000000163 -0.000000753 -0.000000361 22 6 -0.000000313 -0.000001034 -0.000000475 23 6 -0.000000339 -0.000001184 -0.000000697 24 6 -0.000000366 -0.000000968 -0.000000730 25 6 -0.000000384 -0.000000601 -0.000000549 26 6 0.000000063 0.000000523 0.000000161 27 6 -0.000000084 0.000000445 0.000000149 28 6 -0.000000090 0.000000710 0.000000131 29 6 0.000000091 0.000000952 0.000000337 30 6 0.000000136 0.000001032 0.000000576 31 6 0.000000154 0.000000824 0.000000368 32 1 0.000000687 -0.000000769 0.000000399 33 1 0.000000640 0.000000330 0.000000636 34 1 -0.000000103 -0.000000077 -0.000000117 35 1 0.000000038 0.000000724 0.000000228 36 1 -0.000000119 -0.000000050 -0.000000103 37 1 -0.000000046 -0.000000691 -0.000000228 38 1 -0.000000166 -0.000001244 -0.000000502 39 1 -0.000000460 -0.000001070 -0.000000787 40 1 -0.000000352 -0.000000504 -0.000000485 41 1 -0.000000151 0.000000238 -0.000000051 42 1 0.000000074 0.000001130 0.000000388 43 1 0.000000272 0.000001267 0.000000617 44 1 0.000000449 0.000000329 0.000000576 45 1 0.000000326 -0.000000001 0.000000247 46 1 -0.000000457 0.000000480 -0.000000306 47 1 -0.000000464 0.000000794 -0.000000227 48 1 -0.000000372 0.000000843 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000532 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 0.000000059 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= -5.46D-12 DEPred=-1.68D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00249 0.00310 0.00395 0.00529 Eigenvalues --- 0.00793 0.00937 0.01238 0.01434 0.01632 Eigenvalues --- 0.01796 0.01920 0.02041 0.02068 0.02074 Eigenvalues --- 0.02129 0.02138 0.02155 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02248 0.02255 0.02276 0.02299 0.02412 Eigenvalues --- 0.02468 0.02490 0.03092 0.04567 0.04661 Eigenvalues --- 0.04869 0.05077 0.05480 0.05552 0.05576 Eigenvalues --- 0.05815 0.05960 0.06126 0.06666 0.07210 Eigenvalues --- 0.07397 0.08491 0.08607 0.09868 0.12590 Eigenvalues --- 0.15090 0.15525 0.15771 0.15896 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16021 0.16129 0.16166 0.16898 0.18384 Eigenvalues --- 0.19008 0.19236 0.20771 0.21960 0.22020 Eigenvalues --- 0.22078 0.22756 0.22984 0.23356 0.23760 Eigenvalues --- 0.23993 0.24499 0.24691 0.24814 0.24962 Eigenvalues --- 0.25070 0.25111 0.25820 0.26240 0.26426 Eigenvalues --- 0.27274 0.28458 0.29415 0.29611 0.30973 Eigenvalues --- 0.32170 0.33559 0.34437 0.34483 0.34516 Eigenvalues --- 0.34566 0.34683 0.34811 0.35076 0.35350 Eigenvalues --- 0.35416 0.35440 0.35473 0.35490 0.35577 Eigenvalues --- 0.35687 0.35952 0.35978 0.36384 0.36968 Eigenvalues --- 0.39496 0.40566 0.41304 0.41936 0.42332 Eigenvalues --- 0.42865 0.43872 0.45348 0.45553 0.46589 Eigenvalues --- 0.46789 0.46804 0.47075 0.47472 0.47568 Eigenvalues --- 0.47941 0.48448 0.49146 0.50976 0.51447 Eigenvalues --- 0.52190 0.53705 0.54089 0.56114 0.59248 Eigenvalues --- 0.64210 0.67567 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.71347838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08127359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14114 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00002 -0.00002 -1.56090 D15 2.57599 -0.00000 0.00000 -0.00002 -0.00002 2.57596 D16 0.53708 -0.00000 0.00000 -0.00002 -0.00002 0.53705 D17 1.54685 -0.00000 0.00000 -0.00003 -0.00003 1.54682 D18 -0.59947 -0.00000 0.00000 -0.00003 -0.00003 -0.59950 D19 -2.63837 -0.00000 0.00000 -0.00003 -0.00003 -2.63840 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00001 0.00001 -3.12399 D28 0.01381 0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92353 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13050 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97180 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08585 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 -0.00000 -0.00000 -1.07957 D48 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D50 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07046 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05743 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04483 0.00000 0.00000 0.00000 0.00000 1.04484 D54 1.00754 0.00000 0.00000 -0.00000 -0.00000 1.00754 D55 3.10268 0.00000 0.00000 -0.00000 -0.00000 3.10268 D56 -1.09009 0.00000 0.00000 -0.00000 -0.00000 -1.09009 D57 -1.13224 -0.00000 0.00000 -0.00000 -0.00000 -1.13224 D58 0.96290 -0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05332 -0.00000 0.00000 -0.00000 -0.00000 3.05332 D60 3.08641 0.00000 0.00000 -0.00000 -0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 -0.00000 -0.00000 -1.10164 D62 0.98878 0.00000 0.00000 -0.00000 -0.00000 0.98878 D63 2.36211 0.00000 0.00000 0.00002 0.00002 2.36213 D64 -0.80772 0.00000 0.00000 0.00001 0.00001 -0.80771 D65 -1.77013 0.00000 0.00000 0.00002 0.00002 -1.77011 D66 1.34322 0.00000 0.00000 0.00001 0.00001 1.34323 D67 0.30181 0.00000 0.00000 0.00002 0.00002 0.30183 D68 -2.86802 0.00000 0.00000 0.00001 0.00001 -2.86801 D69 -0.01287 -0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.10352 -0.00000 0.00000 0.00000 0.00000 3.10353 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86916 0.00000 0.00000 0.00004 0.00004 2.86920 D74 -0.27376 0.00000 0.00000 0.00004 0.00004 -0.27372 D75 -0.28844 0.00000 0.00000 0.00005 0.00005 -0.28840 D76 2.85182 0.00000 0.00000 0.00005 0.00005 2.85186 D77 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D83 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.827978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978174 6.697038 2 9 0 -1.998397 10.815045 2.790373 3 9 0 2.386523 9.352708 -0.045701 4 8 0 1.084102 8.429516 4.475448 5 7 0 1.111889 11.211060 5.092799 6 7 0 2.119613 10.938333 5.949397 7 7 0 2.690796 12.639370 4.570846 8 7 0 -0.488454 7.380333 6.491855 9 7 0 3.765269 4.201936 11.975033 10 6 0 3.039188 11.819594 5.596153 11 6 0 1.470203 12.222780 4.280596 12 6 0 -0.110303 10.438756 5.112231 13 6 0 -0.053787 9.196372 4.180117 14 6 0 -1.351952 8.342824 4.378006 15 6 0 -1.367114 7.117286 3.454781 16 6 0 -1.474116 7.894584 5.808756 17 6 0 -2.183384 7.277731 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981024 4.684205 11.264261 20 6 0 0.124250 6.435525 8.682216 21 6 0 -0.110102 6.365435 10.063852 22 6 0 0.820315 5.789920 10.913491 23 6 0 2.016644 5.276180 10.391303 24 6 0 2.266363 5.347929 9.013797 25 6 0 1.326222 5.922834 8.172844 26 6 0 0.068950 9.647074 2.728421 27 6 0 1.185565 9.288430 1.971340 28 6 0 1.298748 9.714388 0.656565 29 6 0 0.333096 10.497234 0.042737 30 6 0 -0.785519 10.862265 0.785311 31 6 0 -0.896478 10.436323 2.099190 32 1 0 3.993494 11.875781 6.102721 33 1 0 0.819266 12.621122 3.514891 34 1 0 0.904847 7.986693 5.328332 35 1 0 -2.211282 8.976497 4.142140 36 1 0 -2.733583 7.069875 8.959575 37 1 0 -1.020176 6.779432 10.485418 38 1 0 0.631305 5.743084 11.980524 39 1 0 3.191637 4.950975 8.610017 40 1 0 1.514984 5.971781 7.106335 41 1 0 1.959740 8.677226 2.417915 42 1 0 0.455418 10.811347 -0.987690 43 1 0 -1.573384 11.472716 0.357952 44 1 0 -0.940691 11.088959 4.832309 45 1 0 -0.255090 10.114684 6.144213 46 1 0 -0.485826 6.497255 3.634457 47 1 0 -2.261080 6.515263 3.636684 48 1 0 -1.369402 7.424946 2.406284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923879 0.000000 3 F 8.717504 5.423032 0.000000 4 O 4.640697 4.246413 4.794723 0.000000 5 N 5.444982 3.889970 5.610913 2.849365 0.000000 6 N 5.931011 5.191593 6.206984 3.088522 1.350425 7 N 7.631369 5.337300 5.675142 4.507043 2.192134 8 N 2.556132 5.270497 7.409143 2.763986 4.380973 9 N 9.349679 12.700828 13.150264 9.016921 10.175136 10 C 7.212572 5.853100 6.192093 4.070745 2.082826 11 C 6.597630 4.029102 5.271983 3.817838 1.345972 12 C 4.088587 3.016209 5.832488 2.422632 1.445885 13 C 4.036739 2.886693 4.882324 1.403595 2.500151 14 C 2.848415 3.008379 5.879221 2.439543 3.848144 15 C 3.715812 3.809642 5.598239 2.961785 5.058412 16 C 1.737637 4.232563 7.162773 2.933998 4.266031 17 C 1.714858 6.343736 9.527853 4.980220 5.923952 18 C 2.543405 6.357613 8.778617 4.076004 5.343198 19 C 8.189470 11.583981 12.250045 7.982084 9.174991 20 C 3.983144 7.641966 9.476517 4.753338 6.055170 21 C 4.699785 8.733165 10.833282 6.075921 7.048738 22 C 6.074298 9.959019 11.629718 6.963149 7.959537 23 C 6.765146 10.226129 11.210974 6.768346 8.007217 24 C 6.297212 9.317110 9.905917 5.611643 7.147261 25 C 4.981845 7.997363 8.968431 4.473569 6.123557 26 C 5.266996 2.375272 3.626783 2.359043 3.020605 27 C 6.424787 3.624773 2.348380 2.649261 3.666802 28 C 7.594936 4.078694 1.344339 4.034951 4.685628 29 C 7.842460 3.617508 2.352515 4.948575 5.159379 30 C 6.929468 2.343837 3.609875 4.799048 4.719773 31 C 5.609130 1.354765 4.068523 3.687353 3.687200 32 H 7.998003 6.928172 6.837496 4.794719 3.124972 33 H 6.782717 3.424334 5.081009 4.308407 2.136281 34 H 4.104965 4.782220 5.739476 0.977566 3.239580 35 H 2.844741 2.291911 6.230519 3.357058 4.115882 36 H 2.449027 7.254368 10.607630 6.044067 6.847556 37 H 4.424019 8.743958 11.363618 6.578032 7.298312 38 H 6.770948 10.821228 12.678338 7.984241 8.807410 39 H 7.122510 9.756640 9.743969 5.799709 7.475617 40 H 4.925976 7.377572 7.958760 3.625974 5.627331 41 H 6.561605 4.513961 2.589947 2.249787 3.780763 42 H 8.875956 4.504996 2.596948 5.992849 6.128872 43 H 7.371092 2.555355 4.509793 5.768628 5.449580 44 H 4.153655 2.315874 6.154666 3.361514 2.072642 45 H 3.494999 3.844199 6.773018 2.723601 2.043561 46 H 4.209495 4.652274 5.472437 2.627846 5.186464 47 H 3.464343 4.390145 6.573528 3.944380 5.962189 48 H 4.611207 3.469284 4.882158 3.363076 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444731 6.438585 0.000000 9 N 9.186703 11.276824 7.632929 0.000000 10 C 1.321749 1.358184 5.740521 9.962229 0.000000 11 C 2.203731 1.321983 5.672327 11.349256 2.086855 12 C 2.433711 3.603048 3.376435 10.050673 3.472778 13 C 3.299764 4.420366 2.971711 10.014504 4.295689 14 C 4.610607 5.902652 2.477978 10.052250 5.731834 15 C 5.742888 6.943028 3.172547 10.365101 6.790631 16 C 4.711589 6.433654 1.304840 8.894368 5.985049 17 C 6.028375 8.039329 2.306679 7.760711 7.344406 18 C 5.242635 7.370876 1.378628 6.862796 6.549230 19 C 8.252511 10.400514 6.487084 1.163107 9.112881 20 C 5.632500 7.872625 2.462875 5.393383 6.856300 21 C 6.543070 8.796613 3.732604 4.832374 7.721801 22 C 7.268876 9.520652 4.877823 3.510173 8.339931 23 C 7.197299 9.410035 5.090056 2.592275 8.176510 24 C 6.376888 8.548981 4.252044 3.511258 7.359347 25 C 5.543321 7.742629 2.871076 4.833950 6.659231 26 C 4.030788 4.384341 4.428572 11.349543 4.665409 27 C 4.406763 4.500216 5.184422 11.515258 4.793952 28 C 5.494172 5.080838 6.533950 12.828818 5.644516 29 C 6.186666 5.536359 7.209794 13.920857 6.317595 30 C 5.925652 5.438119 6.691542 13.794184 6.220053 31 C 4.916595 4.881703 5.366662 12.575044 5.443496 32 H 2.100893 2.150984 6.359901 9.665611 1.081882 33 H 3.232568 2.148953 6.167521 12.293723 3.146768 34 H 3.251700 5.040912 1.913830 8.166091 4.395255 35 H 5.086416 6.134395 3.322203 10.948507 6.145306 36 H 6.897801 8.927716 3.350617 7.717068 8.197397 37 H 6.908706 9.115500 4.073372 5.635860 8.110892 38 H 8.098158 10.329743 5.836089 3.492405 9.136851 39 H 6.639021 8.699263 4.891980 3.494774 7.502303 40 H 5.135242 7.229660 2.524949 5.648040 6.229025 41 H 4.196371 4.568166 4.926720 10.706384 4.597921 42 H 7.135043 6.263857 8.282895 14.922185 7.144188 43 H 6.722205 6.106782 7.453149 14.707889 6.988197 44 H 3.261293 3.957251 4.088094 10.981605 4.117854 45 H 2.521024 4.186617 2.766223 9.226176 3.749580 46 H 5.645390 6.978061 2.990745 9.638750 6.678418 47 H 6.640983 7.930853 3.470238 10.544972 7.750373 48 H 6.088576 6.954189 4.179707 11.327559 6.994559 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389953 1.554204 0.000000 14 C 4.798760 2.544349 1.566185 0.000000 15 C 5.899017 3.919040 2.563891 1.534444 0.000000 16 C 5.453215 2.969502 2.522786 1.504290 2.481298 17 C 7.213453 4.789404 4.818328 3.915602 4.672951 18 C 6.677299 4.387650 4.271202 3.671005 4.347085 19 C 10.386735 8.973218 8.930557 8.920801 9.263594 20 C 7.394469 5.368954 5.284210 4.933882 5.478599 21 C 8.381640 6.411747 6.529603 6.146634 6.769430 22 C 9.262793 7.492152 7.596466 7.344973 7.885373 23 C 9.267933 7.684055 7.631083 7.543970 7.934408 24 C 8.384547 6.840123 6.599854 6.599406 6.872805 25 C 7.406729 5.641322 5.344376 5.237344 5.562454 26 C 3.317683 2.518222 1.524997 2.537944 2.998284 27 C 3.744875 3.587160 2.534395 3.622872 3.664783 28 C 4.410786 4.728964 3.809607 4.770379 4.656368 29 C 4.714867 5.089184 4.354289 5.125956 5.094782 30 C 4.376791 4.399717 3.851666 4.424464 4.635643 31 C 3.681187 3.113919 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220740 6.635527 7.641399 33 H 1.081064 2.859775 3.596339 4.874729 5.922506 34 H 4.400205 2.662676 1.923720 2.474487 3.070483 35 H 4.910281 2.737406 2.169003 1.093445 2.154471 36 H 8.131241 5.747436 5.877629 4.951776 5.672059 37 H 8.621591 6.564271 6.821461 6.313062 7.047295 38 H 10.098469 8.353009 8.558090 8.275883 8.863995 39 H 8.636340 7.297470 6.941196 7.075222 7.214678 40 H 6.860159 5.154791 4.628367 4.613561 4.790878 41 H 4.034871 3.827194 2.725649 3.862782 3.817913 42 H 5.547682 6.137419 5.438167 6.176641 6.058322 43 H 5.021270 5.080634 4.701048 5.099616 5.348145 44 H 2.720725 1.091175 2.189484 2.813678 4.225353 45 H 3.300571 1.091317 2.177497 2.731681 4.177803 46 H 6.084832 4.226141 2.787407 2.170061 1.092424 47 H 6.849295 4.711357 3.515083 2.171648 1.093022 48 H 5.881803 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722783 3.028853 2.502932 3.717873 1.403121 22 C 5.979327 4.406551 3.774475 2.452409 2.424850 23 C 6.327811 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944426 3.764594 2.452725 2.425172 25 C 4.161563 3.763964 2.486815 3.718794 1.402515 26 C 3.865325 6.248110 5.757351 10.294213 6.764968 27 C 4.872624 7.237430 6.552720 10.525253 7.368943 28 C 6.127440 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223351 7.968251 12.734350 9.098616 31 C 4.533759 6.861613 6.616155 11.494364 7.770747 32 H 6.769867 7.943540 7.060135 8.909847 7.156901 33 H 5.732501 7.626465 7.224904 11.301353 8.089864 34 H 2.428735 4.179007 3.163878 7.102972 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607552 2.940500 37 H 4.829161 2.741821 2.729840 4.583249 2.163219 38 H 6.866766 5.069750 4.648399 2.674965 3.408139 39 H 6.187177 5.883436 4.634026 2.675918 3.408514 40 H 3.783596 4.034821 2.687435 4.592982 2.152348 41 H 4.888936 7.132969 6.272423 9.759359 6.901864 42 H 7.643447 10.059096 9.631008 13.929497 10.619067 43 H 6.521053 8.785506 8.671501 13.629897 9.876671 44 H 3.382605 5.142291 5.011121 9.887909 6.132726 45 H 2.554877 3.925612 3.539301 8.134951 4.485707 46 H 2.767096 4.797411 4.188655 8.574387 5.084868 47 H 2.690676 4.482413 4.395242 9.434637 5.581537 48 H 3.436327 5.707070 5.403614 10.242150 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386212 0.000000 26 C 8.038020 9.079513 9.034268 7.925732 6.715091 27 C 8.701230 9.609112 9.364007 8.141982 7.057314 28 C 10.084512 10.992492 10.722788 9.478690 8.418497 29 C 10.848545 11.856200 11.712667 10.522965 9.381369 30 C 10.332908 11.440604 11.459998 10.364838 9.134171 31 C 8.979218 10.110803 10.191785 9.149158 7.886777 32 H 7.930572 8.381544 8.115085 7.353244 6.843780 33 H 9.104187 10.069985 10.132469 9.232085 8.174386 34 H 5.107225 6.002246 5.849500 4.732807 3.539537 35 H 6.804357 8.074407 8.403555 7.546446 6.171334 36 H 2.932288 4.252795 5.275590 5.288431 4.291465 37 H 1.085055 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251605 9.044868 8.668637 7.394856 6.411492 42 H 11.925709 12.922306 12.749784 11.539420 10.419753 43 H 11.064809 12.224703 12.326941 11.277425 10.014062 44 H 7.097224 8.256011 8.569518 7.792911 6.556441 45 H 5.425998 6.527334 6.827127 6.108534 4.918078 46 H 6.441713 7.429042 7.308102 6.150837 4.920410 47 H 6.779207 7.935555 8.090682 7.125571 5.813473 48 H 7.832417 8.935365 8.935493 7.822533 6.540333 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787255 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635165 5.625581 6.449333 7.212650 7.220875 33 H 3.166460 3.691010 4.104758 4.099161 3.622088 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302289 8.313672 9.601725 10.033011 9.219315 37 H 8.341497 9.146031 10.516545 11.167049 10.526949 38 H 10.057772 10.632988 12.018684 12.853078 12.391375 39 H 8.148479 8.179846 9.462058 10.598610 10.582398 40 H 5.896179 6.121834 7.460120 8.471776 8.316519 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056311 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653788 4.733127 5.437915 5.221184 47 H 4.007770 4.726858 5.638074 5.958380 5.404076 48 H 2.666548 3.192116 3.927095 4.233651 3.844949 31 32 33 34 35 31 C 0.000000 32 H 6.481676 0.000000 33 H 3.117905 4.162706 0.000000 34 H 4.435404 5.026373 4.977330 0.000000 35 H 2.834334 7.123832 4.781313 3.478077 0.000000 36 H 7.859568 8.747109 8.548898 5.221557 5.207272 37 H 9.149698 8.385565 9.278854 5.635488 6.817844 38 H 11.045422 9.135801 10.909155 7.025686 8.942903 39 H 9.444183 7.408270 9.508923 5.021400 8.084447 40 H 7.128729 6.481317 7.589217 2.755619 5.630260 41 H 3.369568 5.286276 4.249513 3.171776 4.523267 42 H 3.390737 7.995307 4.866304 6.933454 6.065734 43 H 2.136404 8.009679 4.124303 6.557335 4.578002 44 H 2.810307 5.155504 2.679657 3.643638 2.559928 45 H 4.108167 4.599310 3.788114 2.557237 3.021664 46 H 4.247580 7.421939 6.262532 2.649832 3.062937 47 H 4.427272 8.598616 6.839948 3.879417 2.513093 48 H 3.063716 7.888868 5.746261 3.745147 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312643 0.000000 38 H 4.712640 2.456979 0.000000 39 H 6.302394 4.959813 4.306164 0.000000 40 H 4.763469 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807163 10.090462 7.331074 5.431254 42 H 11.095785 12.250140 13.924539 11.573541 9.489853 43 H 9.732368 11.175800 13.144333 11.547082 9.237909 44 H 6.033392 7.108866 9.063472 8.307952 6.114494 45 H 4.831155 5.527687 7.345686 6.680120 4.606786 46 H 5.808373 6.877559 8.454205 6.377376 4.041448 47 H 5.372525 6.965256 8.864638 7.544082 5.156793 48 H 6.703186 8.112402 9.924594 8.087640 5.702793 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522736 0.000000 44 H 4.478645 5.991543 4.535134 0.000000 45 H 4.566953 7.200987 6.087936 1.772104 0.000000 46 H 3.494716 6.392306 6.055863 4.767127 4.408844 47 H 4.896408 6.871721 5.983255 4.908324 4.823643 48 H 3.556898 5.129984 4.541113 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191240881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000030 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 862. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000361 0.000000148 2 9 0.000000252 0.000000897 0.000000528 3 9 -0.000000164 0.000000627 0.000000010 4 8 0.000000019 0.000000026 -0.000000417 5 7 0.000000328 0.000000039 0.000000170 6 7 0.000000781 -0.000000509 0.000000693 7 7 0.000000417 -0.000000401 0.000000529 8 7 -0.000000309 0.000000064 -0.000000287 9 7 -0.000000545 -0.000001738 -0.000001061 10 6 0.000000583 -0.000000560 0.000000313 11 6 0.000000832 0.000000243 0.000000736 12 6 0.000000340 -0.000000127 0.000000282 13 6 0.000000140 0.000000549 0.000000130 14 6 -0.000000077 0.000000319 0.000000102 15 6 -0.000000357 0.000000677 -0.000000092 16 6 0.000000030 0.000000239 -0.000000104 17 6 -0.000000114 0.000000121 -0.000000203 18 6 -0.000000153 -0.000000337 0.000000118 19 6 -0.000000195 -0.000001642 -0.000000632 20 6 -0.000000179 -0.000000520 -0.000000320 21 6 -0.000000148 -0.000000705 -0.000000535 22 6 -0.000000128 -0.000001059 -0.000000591 23 6 -0.000000493 -0.000001115 -0.000000674 24 6 -0.000000516 -0.000000940 -0.000000792 25 6 -0.000000320 -0.000000700 -0.000000430 26 6 0.000000131 0.000000514 0.000000255 27 6 0.000000042 0.000000433 0.000000019 28 6 -0.000000140 0.000000661 0.000000250 29 6 0.000000154 0.000000984 0.000000316 30 6 0.000000221 0.000001024 0.000000437 31 6 0.000000035 0.000000896 0.000000375 32 1 0.000000623 -0.000000788 0.000000373 33 1 0.000000676 0.000000233 0.000000753 34 1 -0.000000180 -0.000000198 0.000000228 35 1 -0.000000004 0.000000779 0.000000205 36 1 -0.000000020 -0.000000089 -0.000000060 37 1 -0.000000046 -0.000000602 -0.000000212 38 1 -0.000000133 -0.000001204 -0.000000481 39 1 -0.000000478 -0.000001133 -0.000000768 40 1 -0.000000394 -0.000000544 -0.000000549 41 1 -0.000000157 0.000000264 -0.000000057 42 1 0.000000070 0.000001107 0.000000428 43 1 0.000000244 0.000001260 0.000000637 44 1 0.000000422 0.000000378 0.000000444 45 1 0.000000305 0.000000036 0.000000434 46 1 -0.000000478 0.000000503 -0.000000323 47 1 -0.000000482 0.000000795 -0.000000220 48 1 -0.000000368 0.000000880 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001738 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000071 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= 5.91D-12 DEPred=-2.83D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00269 0.00299 0.00394 0.00463 Eigenvalues --- 0.00807 0.00948 0.01266 0.01427 0.01634 Eigenvalues --- 0.01796 0.01920 0.02043 0.02068 0.02076 Eigenvalues --- 0.02128 0.02141 0.02156 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02250 0.02255 0.02276 0.02301 0.02414 Eigenvalues --- 0.02468 0.02492 0.03100 0.04579 0.04657 Eigenvalues --- 0.04898 0.05086 0.05476 0.05555 0.05583 Eigenvalues --- 0.05731 0.06029 0.06141 0.06665 0.07207 Eigenvalues --- 0.07392 0.08500 0.08614 0.09896 0.12584 Eigenvalues --- 0.15077 0.15504 0.15823 0.15903 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16011 0.16017 Eigenvalues --- 0.16020 0.16123 0.16161 0.16881 0.18498 Eigenvalues --- 0.19059 0.19227 0.20798 0.21951 0.22065 Eigenvalues --- 0.22274 0.22810 0.22988 0.23341 0.23754 Eigenvalues --- 0.23990 0.24552 0.24695 0.24815 0.24960 Eigenvalues --- 0.25071 0.25113 0.25816 0.26265 0.26431 Eigenvalues --- 0.27269 0.28467 0.29416 0.29593 0.30953 Eigenvalues --- 0.32199 0.33546 0.34444 0.34489 0.34528 Eigenvalues --- 0.34604 0.34684 0.34810 0.35071 0.35349 Eigenvalues --- 0.35416 0.35442 0.35474 0.35491 0.35581 Eigenvalues --- 0.35688 0.35944 0.35978 0.36422 0.36997 Eigenvalues --- 0.39528 0.40637 0.41317 0.41941 0.42337 Eigenvalues --- 0.42895 0.43975 0.45358 0.45682 0.46614 Eigenvalues --- 0.46791 0.46806 0.47145 0.47431 0.47567 Eigenvalues --- 0.47944 0.48455 0.49154 0.51098 0.51535 Eigenvalues --- 0.52343 0.53741 0.54100 0.56084 0.59207 Eigenvalues --- 0.64143 0.67613 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.05494670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08910669D-03 Quartic linear search produced a step of -0.56950. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 -0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 -0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 -0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 -0.00000 0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 -0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 -0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 -0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 -0.00000 0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 -0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 -0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 -0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 0.00000 2.05046 R37 2.65088 -0.00000 -0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 -0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 -0.00000 0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 -0.00000 0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 -0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 -0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 -0.00000 0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 -0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 -0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 0.00000 1.87184 A24 1.90681 -0.00000 -0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 -0.00000 0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 0.00000 1.92629 A27 1.94705 0.00000 -0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 -0.00000 0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 -0.00000 0.00000 0.00000 1.92608 A35 1.93101 -0.00000 -0.00000 0.00000 -0.00000 1.93101 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 -0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 -0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 -0.00000 0.00000 -0.00000 2.15797 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 -0.00000 0.00000 2.10575 A44 2.24896 -0.00000 -0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08864 -0.00000 -0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 -0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 -0.00000 0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 0.00000 2.07431 A51 2.10894 -0.00000 -0.00000 0.00000 -0.00000 2.10894 A52 2.09856 0.00000 -0.00000 0.00000 -0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A54 2.09054 0.00000 -0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 -0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 0.00000 2.09322 A60 2.09042 0.00000 -0.00000 0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 -0.00000 0.00000 -0.00000 2.10890 A64 2.08285 0.00000 -0.00000 0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A66 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 -0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 -0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 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-3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 -0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 -0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.331442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978174 6.697036 2 9 0 -1.998396 10.815039 2.790373 3 9 0 2.386534 9.352720 -0.045696 4 8 0 1.084104 8.429511 4.475447 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119621 10.938328 5.949381 7 7 0 2.690773 12.639392 4.570849 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765264 4.201930 11.975033 10 6 0 3.039184 11.819601 5.596139 11 6 0 1.470180 12.222797 4.280609 12 6 0 -0.110303 10.438750 5.112234 13 6 0 -0.053784 9.196368 4.180117 14 6 0 -1.351949 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183383 7.277733 8.053088 18 6 0 -0.863484 7.031230 7.771735 19 6 0 2.981020 4.684200 11.264262 20 6 0 0.124249 6.435523 8.682216 21 6 0 -0.110089 6.365464 10.063855 22 6 0 0.820328 5.789948 10.913494 23 6 0 2.016641 5.276176 10.391303 24 6 0 2.266346 5.347895 9.013793 25 6 0 1.326207 5.922801 8.172840 26 6 0 0.068954 9.647074 2.728423 27 6 0 1.185571 9.288435 1.971343 28 6 0 1.298755 9.714395 0.656569 29 6 0 0.333103 10.497239 0.042741 30 6 0 -0.785515 10.862266 0.785314 31 6 0 -0.896475 10.436321 2.099192 32 1 0 3.993497 11.875788 6.102695 33 1 0 0.819230 12.621147 3.514919 34 1 0 0.904849 7.986689 5.328332 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733581 7.069878 8.959576 37 1 0 -1.020150 6.779487 10.485423 38 1 0 0.631329 5.743136 11.980530 39 1 0 3.191608 4.950916 8.610011 40 1 0 1.514957 5.971725 7.106327 41 1 0 1.959748 8.677231 2.417918 42 1 0 0.455427 10.811355 -0.987686 43 1 0 -1.573380 11.472715 0.357954 44 1 0 -0.940695 11.088949 4.832314 45 1 0 -0.255087 10.114676 6.144216 46 1 0 -0.485819 6.497252 3.634455 47 1 0 -2.261073 6.515256 3.636679 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640697 4.246414 4.794723 0.000000 5 N 5.444978 3.889967 5.610909 2.849371 0.000000 6 N 5.931016 5.191589 6.206959 3.088517 1.350426 7 N 7.631363 5.337291 5.675144 4.507059 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212574 5.853092 6.192072 4.070749 2.082825 11 C 6.597619 4.029095 5.271998 3.817858 1.345972 12 C 4.088581 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715816 3.809642 5.598243 2.961782 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266032 17 C 1.714858 6.343731 9.527854 4.980219 5.923948 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476518 4.753337 6.055171 21 C 4.699786 8.733153 10.833274 6.075910 7.048717 22 C 6.074299 9.959008 11.629711 6.963140 7.959520 23 C 6.765145 10.226126 11.210975 6.768345 8.007221 24 C 6.297210 9.317116 9.905927 5.611652 7.147286 25 C 4.981844 7.997370 8.968442 4.473580 6.123583 26 C 5.266995 2.375272 3.626783 2.359043 3.020602 27 C 6.424788 3.624773 2.348380 2.649261 3.666798 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159373 30 C 6.929466 2.343837 3.609875 4.799048 4.719768 31 C 5.609127 1.354765 4.068523 3.687353 3.687196 32 H 7.998010 6.928164 6.837464 4.794719 3.124972 33 H 6.782700 3.424326 5.081047 4.308432 2.136281 34 H 4.104965 4.782220 5.739478 0.977567 3.239586 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254364 10.607632 6.044066 6.847551 37 H 4.424021 8.743937 11.363603 6.578014 7.298274 38 H 6.770949 10.821213 12.678326 7.984227 8.807382 39 H 7.122508 9.756653 9.743987 5.799725 7.475658 40 H 4.925973 7.377587 7.958781 3.625999 5.627380 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128866 43 H 7.371089 2.555355 4.509793 5.768628 5.449575 44 H 4.153643 2.315876 6.154667 3.361514 2.072641 45 H 3.494995 3.844204 6.773016 2.723601 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186465 47 H 3.464350 4.390144 6.573533 3.944378 5.962190 48 H 4.611211 3.469283 4.882162 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438595 0.000000 9 N 9.186713 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740531 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376432 10.050670 3.472778 13 C 3.299759 4.420371 2.971711 10.014502 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742884 6.943034 3.172546 10.365098 6.790630 16 C 4.711594 6.433657 1.304840 8.894367 5.985055 17 C 6.028382 8.039327 2.306679 7.760710 7.344412 18 C 5.242643 7.370881 1.378628 6.862796 6.549239 19 C 8.252521 10.400533 6.487083 1.163107 9.112901 20 C 5.632508 7.872634 2.462875 5.393382 6.856312 21 C 6.543056 8.796596 3.732601 4.832374 7.721789 22 C 7.268866 9.520640 4.877821 3.510173 8.339923 23 C 7.197308 9.410052 5.090056 2.592275 8.176528 24 C 6.376919 8.549024 4.252046 3.511258 7.359390 25 C 5.543355 7.742671 2.871079 4.833950 6.659274 26 C 4.030775 4.384340 4.428572 11.349542 4.665398 27 C 4.406742 4.500220 5.184423 11.515257 4.793937 28 C 5.494150 5.080837 6.533951 12.828817 5.644496 29 C 6.186647 5.536352 7.209795 13.920857 6.317575 30 C 5.925638 5.438109 6.691542 13.794183 6.220036 31 C 4.916584 4.881696 5.366661 12.575042 5.443484 32 H 2.100893 2.150984 6.359914 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251699 5.040927 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897808 8.927711 3.350617 7.717065 8.197402 37 H 6.908675 9.115460 4.073366 5.635861 8.110859 38 H 8.098135 10.329715 5.836085 3.492406 9.136829 39 H 6.639068 8.699329 4.891983 3.494773 7.502366 40 H 5.135298 7.229728 2.524955 5.648040 6.229092 41 H 4.196349 4.568175 4.926722 10.706384 4.597908 42 H 7.135023 6.263849 8.282895 14.922185 7.144166 43 H 6.722193 6.106769 7.453148 14.707888 6.988180 44 H 3.261297 3.957246 4.088088 10.981599 4.117854 45 H 2.521031 4.186617 2.766220 9.226170 3.749584 46 H 5.645384 6.978070 2.990744 9.638747 6.678417 47 H 6.640982 7.930857 3.470237 10.544969 7.750374 48 H 6.088568 6.954193 4.179706 11.327556 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389961 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899024 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677298 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973214 8.930555 8.920800 9.263592 20 C 7.394472 5.368948 5.284208 4.933881 5.478599 21 C 8.381619 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492133 7.596456 7.344970 7.885375 23 C 9.267942 7.684050 7.631081 7.543969 7.934406 24 C 8.384581 6.840134 6.599862 6.599407 6.872799 25 C 7.406763 5.641335 5.344385 5.237345 5.562448 26 C 3.317690 2.518222 1.524997 2.537945 2.998285 27 C 3.744889 3.587159 2.534395 3.622874 3.664786 28 C 4.410797 4.728963 3.809607 4.770380 4.656372 29 C 4.714872 5.089184 4.354289 5.125956 5.094784 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459515 5.220736 6.635528 7.641396 33 H 1.081064 2.859774 3.596353 4.874734 5.922519 34 H 4.400220 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951777 5.672063 37 H 8.621547 6.564235 6.821441 6.313055 7.047301 38 H 10.098439 8.352981 8.558074 8.275878 8.863999 39 H 8.636394 7.297492 6.941210 7.075225 7.214670 40 H 6.860218 5.154822 4.628388 4.613565 4.790867 41 H 4.034889 3.827192 2.725648 3.862784 3.817917 42 H 5.547686 6.137419 5.438167 6.176641 6.058324 43 H 5.021265 5.080635 4.701048 5.099615 5.348146 44 H 2.720718 1.091176 2.189483 2.813674 4.225349 45 H 3.300568 1.091317 2.177498 2.731683 4.177804 46 H 6.084843 4.226139 2.787406 2.170060 1.092424 47 H 6.849301 4.711357 3.515084 2.171648 1.093022 48 H 5.881811 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944423 3.764593 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770744 32 H 6.769875 7.943550 7.060149 8.909872 7.156919 33 H 5.732500 7.626450 7.224900 11.301362 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607549 2.940498 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132971 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671498 13.629895 9.876668 44 H 3.382598 5.142278 5.011111 9.887902 6.132717 45 H 2.554877 3.925604 3.539294 8.134945 4.485700 46 H 2.767097 4.797415 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395245 9.434635 5.581538 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034266 7.925740 6.715100 27 C 8.701220 9.609104 9.364006 8.141991 7.057324 28 C 10.084503 10.992483 10.722788 9.478699 8.418507 29 C 10.848535 11.856191 11.712666 10.522973 9.381378 30 C 10.332897 11.440594 11.459996 10.364845 9.134179 31 C 8.979206 10.110792 10.191783 9.149165 7.886785 32 H 7.930566 8.381542 8.115109 7.353294 6.843828 33 H 9.104162 10.069965 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732814 3.539548 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932293 4.252797 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668637 7.394866 6.411503 42 H 11.925699 12.922297 12.749783 11.539428 10.419762 43 H 11.064797 12.224692 12.326939 11.277432 10.014069 44 H 7.097199 8.255989 8.569511 7.792918 6.556450 45 H 5.425973 6.527312 6.827120 6.108543 4.918091 46 H 6.441717 7.429045 7.308100 6.150830 4.920403 47 H 6.779216 7.935562 8.090680 7.125561 5.813462 48 H 7.832419 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635151 5.625559 6.449306 7.212623 7.220854 33 H 3.166481 3.691044 4.104792 4.099186 3.622101 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391360 39 H 8.148494 8.179863 9.462075 10.598626 10.582413 40 H 5.896198 6.121855 7.460140 8.471795 8.316536 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462846 4.491218 5.717423 6.141687 5.436735 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481661 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435404 5.026378 4.977349 0.000000 35 H 2.834332 7.123831 4.781309 3.478078 0.000000 36 H 7.859566 8.747121 8.548880 5.221556 5.207273 37 H 9.149678 8.385537 9.278805 5.635471 6.817837 38 H 11.045407 9.135783 10.909121 7.025673 8.942898 39 H 9.444197 7.408341 9.508974 5.021415 8.084452 40 H 7.128746 6.481388 7.589273 2.755644 5.630265 41 H 3.369568 5.286254 4.249548 3.171777 4.523268 42 H 3.390737 7.995277 4.866328 6.933455 6.065734 43 H 2.136404 8.009659 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679645 3.643636 2.559924 45 H 4.108170 4.599316 3.788108 2.557234 3.021669 46 H 4.247580 7.421936 6.262550 2.649830 3.062936 47 H 4.427273 8.598616 6.839956 3.879416 2.513094 48 H 3.063717 7.888860 5.746277 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090449 7.331092 5.431277 42 H 11.095784 12.250122 13.924525 11.573557 9.489871 43 H 9.732365 11.175780 13.144318 11.547096 9.237925 44 H 6.033379 7.108826 9.063441 8.307971 6.114519 45 H 4.831147 5.527647 7.345655 6.680140 4.606816 46 H 5.808377 6.877567 8.454211 6.377365 4.041432 47 H 5.372532 6.965271 8.864650 7.544066 5.156771 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896411 6.871724 5.983256 4.908320 4.823645 48 H 3.556901 5.129987 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190463979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= -0.000007 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2795 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000009 0.000000391 0.000000067 2 9 0.000000269 0.000000906 0.000000545 3 9 -0.000000164 0.000000606 0.000000044 4 8 -0.000000046 0.000000040 -0.000000075 5 7 0.000000433 -0.000000023 0.000000343 6 7 0.000000557 -0.000000459 0.000000452 7 7 0.000000600 -0.000000358 0.000000614 8 7 -0.000000149 -0.000000038 -0.000000184 9 7 -0.000000421 -0.000001809 -0.000000935 10 6 0.000000642 -0.000000469 0.000000402 11 6 0.000000737 0.000000085 0.000000562 12 6 0.000000274 0.000000094 0.000000360 13 6 0.000000039 0.000000280 0.000000131 14 6 -0.000000082 0.000000521 0.000000078 15 6 -0.000000372 0.000000661 -0.000000155 16 6 -0.000000125 0.000000282 -0.000000052 17 6 -0.000000106 0.000000019 -0.000000074 18 6 -0.000000162 -0.000000201 -0.000000153 19 6 -0.000000544 -0.000001431 -0.000000959 20 6 -0.000000198 -0.000000536 -0.000000349 21 6 -0.000000139 -0.000000759 -0.000000335 22 6 -0.000000114 -0.000001099 -0.000000548 23 6 -0.000000293 -0.000001213 -0.000000645 24 6 -0.000000407 -0.000001002 -0.000000564 25 6 -0.000000294 -0.000000673 -0.000000492 26 6 0.000000057 0.000000540 0.000000229 27 6 -0.000000032 0.000000461 0.000000068 28 6 -0.000000034 0.000000669 0.000000163 29 6 0.000000070 0.000000964 0.000000356 30 6 0.000000192 0.000001038 0.000000451 31 6 0.000000158 0.000000836 0.000000416 32 1 0.000000639 -0.000000799 0.000000394 33 1 0.000000662 0.000000230 0.000000721 34 1 -0.000000111 -0.000000087 -0.000000113 35 1 0.000000009 0.000000710 0.000000223 36 1 -0.000000070 -0.000000048 -0.000000086 37 1 -0.000000057 -0.000000630 -0.000000234 38 1 -0.000000162 -0.000001204 -0.000000528 39 1 -0.000000513 -0.000001087 -0.000000796 40 1 -0.000000388 -0.000000515 -0.000000539 41 1 -0.000000136 0.000000240 -0.000000063 42 1 0.000000069 0.000001122 0.000000406 43 1 0.000000266 0.000001259 0.000000632 44 1 0.000000438 0.000000365 0.000000515 45 1 0.000000333 -0.000000032 0.000000339 46 1 -0.000000477 0.000000476 -0.000000317 47 1 -0.000000471 0.000000812 -0.000000211 48 1 -0.000000371 0.000000864 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000528 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 0.000000023 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -1.68D-11 DEPred=-2.33D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00253 0.00304 0.00393 0.00480 Eigenvalues --- 0.00800 0.00946 0.01256 0.01430 0.01632 Eigenvalues --- 0.01796 0.01920 0.02041 0.02068 0.02077 Eigenvalues --- 0.02128 0.02140 0.02156 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02211 0.02229 0.02233 Eigenvalues --- 0.02250 0.02255 0.02276 0.02300 0.02413 Eigenvalues --- 0.02467 0.02491 0.03101 0.04580 0.04659 Eigenvalues --- 0.04881 0.05084 0.05480 0.05553 0.05581 Eigenvalues --- 0.05755 0.06000 0.06133 0.06661 0.07209 Eigenvalues --- 0.07391 0.08498 0.08615 0.09889 0.12585 Eigenvalues --- 0.15055 0.15535 0.15804 0.15902 0.15949 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16021 0.16123 0.16167 0.16886 0.18469 Eigenvalues --- 0.19085 0.19241 0.20730 0.21977 0.22069 Eigenvalues --- 0.22218 0.22777 0.22985 0.23345 0.23756 Eigenvalues --- 0.23990 0.24539 0.24691 0.24817 0.24961 Eigenvalues --- 0.25069 0.25112 0.25819 0.26256 0.26409 Eigenvalues --- 0.27273 0.28476 0.29414 0.29642 0.30969 Eigenvalues --- 0.32154 0.33543 0.34441 0.34485 0.34526 Eigenvalues --- 0.34592 0.34682 0.34811 0.35075 0.35351 Eigenvalues --- 0.35416 0.35440 0.35474 0.35491 0.35581 Eigenvalues --- 0.35687 0.35953 0.35979 0.36411 0.36968 Eigenvalues --- 0.39533 0.40553 0.41250 0.41907 0.42342 Eigenvalues --- 0.42872 0.43952 0.45351 0.45694 0.46621 Eigenvalues --- 0.46798 0.46801 0.47140 0.47453 0.47570 Eigenvalues --- 0.47945 0.48458 0.49169 0.51016 0.51514 Eigenvalues --- 0.52258 0.53729 0.54089 0.56115 0.59235 Eigenvalues --- 0.64198 0.67589 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.72292786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08479523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.303590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978182 6.697039 2 9 0 -1.998398 10.815034 2.790370 3 9 0 2.386537 9.352722 -0.045694 4 8 0 1.084105 8.429514 4.475449 5 7 0 1.111880 11.211064 5.092799 6 7 0 2.119614 10.938336 5.949386 7 7 0 2.690771 12.639394 4.570850 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765262 4.201919 11.975029 10 6 0 3.039179 11.819608 5.596144 11 6 0 1.470179 12.222797 4.280606 12 6 0 -0.110306 10.438752 5.112233 13 6 0 -0.053784 9.196369 4.180117 14 6 0 -1.351948 8.342818 4.378003 15 6 0 -1.367105 7.117280 3.454779 16 6 0 -1.474114 7.894580 5.808753 17 6 0 -2.183381 7.277741 8.053091 18 6 0 -0.863482 7.031233 7.771736 19 6 0 2.981019 4.684191 11.264258 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110085 6.365468 10.063856 22 6 0 0.820331 5.789949 10.913494 23 6 0 2.016640 5.276171 10.391301 24 6 0 2.266343 5.347886 9.013790 25 6 0 1.326204 5.922795 8.172838 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185573 9.288436 1.971344 28 6 0 1.298757 9.714396 0.656570 29 6 0 0.333103 10.497238 0.042740 30 6 0 -0.785516 10.862263 0.785312 31 6 0 -0.896476 10.436318 2.099190 32 1 0 3.993489 11.875799 6.102705 33 1 0 0.819232 12.621143 3.514911 34 1 0 0.904849 7.986691 5.328333 35 1 0 -2.211280 8.976488 4.142135 36 1 0 -2.733577 7.069889 8.959580 37 1 0 -1.020143 6.779497 10.485425 38 1 0 0.631335 5.743141 11.980531 39 1 0 3.191602 4.950901 8.610007 40 1 0 1.514952 5.971716 7.106325 41 1 0 1.959750 8.677235 2.417920 42 1 0 0.455427 10.811353 -0.987687 43 1 0 -1.573382 11.472709 0.357951 44 1 0 -0.940698 11.088950 4.832310 45 1 0 -0.255091 10.114679 6.144215 46 1 0 -0.485816 6.497251 3.634458 47 1 0 -2.261070 6.515254 3.636680 48 1 0 -1.369390 7.424939 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610908 2.849370 0.000000 6 N 5.931008 5.191591 6.206964 3.088520 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380978 9 N 9.349678 12.700828 13.150263 9.016921 10.175148 10 C 7.212566 5.853095 6.192076 4.070750 2.082825 11 C 6.597614 4.029098 5.271993 3.817854 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232560 7.162776 2.933997 4.266031 17 C 1.714858 6.343729 9.527854 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076002 5.343196 19 C 8.189469 11.583981 12.250045 7.982083 9.175002 20 C 3.983144 7.641963 9.476518 4.753337 6.055172 21 C 4.699786 8.733153 10.833273 6.075909 7.048716 22 C 6.074299 9.959009 11.629710 6.963139 7.959521 23 C 6.765145 10.226128 11.210975 6.768345 8.007226 24 C 6.297210 9.317118 9.905928 5.611654 7.147294 25 C 4.981843 7.997372 8.968443 4.473582 6.123591 26 C 5.266994 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929464 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928167 6.837471 4.794721 3.124972 33 H 6.782696 3.424329 5.081036 4.308427 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239586 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847545 37 H 4.424022 8.743936 11.363601 6.578011 7.298268 38 H 6.770950 10.821213 12.678324 7.984225 8.807381 39 H 7.122507 9.756656 9.743989 5.799729 7.475670 40 H 4.925972 7.377590 7.958783 3.626004 5.627390 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128866 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154665 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723602 2.043562 46 H 4.209503 4.652273 5.472444 2.627843 5.186465 47 H 3.464355 4.390142 6.573534 3.944379 5.962190 48 H 4.611213 3.469282 4.882163 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444741 6.438595 0.000000 9 N 9.186721 11.276851 7.632928 0.000000 10 C 1.321749 1.358184 5.740532 9.962257 0.000000 11 C 2.203732 1.321983 5.672334 11.349274 2.086855 12 C 2.433712 3.603048 3.376435 10.050676 3.472778 13 C 3.299761 4.420370 2.971712 10.014504 4.295688 14 C 4.610607 5.902655 2.477977 10.052247 5.731835 15 C 5.742886 6.943033 3.172544 10.365093 6.790631 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028374 8.039321 2.306679 7.760710 7.344404 18 C 5.242640 7.370879 1.378628 6.862795 6.549237 19 C 8.252527 10.400539 6.487083 1.163107 9.112907 20 C 5.632509 7.872634 2.462875 5.393382 6.856312 21 C 6.543052 8.796593 3.732601 4.832374 7.721784 22 C 7.268864 9.520639 4.877820 3.510173 8.339921 23 C 7.197314 9.410056 5.090056 2.592275 8.176533 24 C 6.376930 8.549032 4.252045 3.511258 7.359400 25 C 5.543364 7.742678 2.871079 4.833950 6.659282 26 C 4.030778 4.384341 4.428572 11.349543 4.665402 27 C 4.406747 4.500219 5.184423 11.515258 4.793940 28 C 5.494155 5.080837 6.533952 12.828817 5.644500 29 C 6.186651 5.536353 7.209795 13.920857 6.317579 30 C 5.925642 5.438112 6.691542 13.794184 6.220041 31 C 4.916587 4.881699 5.366661 12.575044 5.443487 32 H 2.100893 2.150984 6.359915 9.665646 1.081882 33 H 3.232569 2.148952 6.167526 12.293739 3.146768 34 H 3.251702 5.040926 1.913831 8.166090 4.395263 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927704 3.350617 7.717065 8.197393 37 H 6.908666 9.115452 4.073366 5.635861 8.110849 38 H 8.098131 10.329712 5.836085 3.492405 9.136824 39 H 6.639084 8.699342 4.891983 3.494772 7.502383 40 H 5.135313 7.229738 2.524955 5.648040 6.229106 41 H 4.196354 4.568173 4.926723 10.706383 4.597911 42 H 7.135027 6.263850 8.282895 14.922185 7.144171 43 H 6.722196 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957247 4.088092 10.981606 4.117854 45 H 2.521030 4.186617 2.766224 9.226178 3.749584 46 H 5.645386 6.978069 2.990741 9.638741 6.678419 47 H 6.640983 7.930857 3.470234 10.544963 7.750375 48 H 6.088571 6.954193 4.179704 11.327552 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677297 4.387644 4.271200 3.671005 4.347086 19 C 10.386752 8.973220 8.930556 8.920799 9.263588 20 C 7.394473 5.368951 5.284209 4.933881 5.478597 21 C 8.381617 6.411725 6.529590 6.146629 6.769432 22 C 9.262777 7.492135 7.596456 7.344969 7.885373 23 C 9.267946 7.684055 7.631082 7.543968 7.934402 24 C 8.384588 6.840141 6.599865 6.599407 6.872794 25 C 7.406769 5.641342 5.344387 5.237345 5.562444 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089183 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459515 5.220738 6.635529 7.641399 33 H 1.081064 2.859774 3.596350 4.874732 5.922516 34 H 4.400218 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169004 1.093445 2.154471 36 H 8.131226 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564232 6.821439 6.313055 7.047301 38 H 10.098438 8.352982 8.558074 8.275878 8.863997 39 H 8.636404 7.297502 6.941214 7.075225 7.214664 40 H 6.860226 5.154831 4.628392 4.613565 4.790861 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021267 5.080635 4.701048 5.099615 5.348146 44 H 2.720719 1.091176 2.189482 2.813674 4.225349 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084842 4.226139 2.787406 2.170061 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944423 3.764593 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294213 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554670 12.912221 9.548910 30 C 5.875055 8.223347 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769874 7.943542 7.060145 8.909879 7.156918 33 H 5.732499 7.626448 7.224900 11.301367 8.089865 34 H 2.428735 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607549 2.940498 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674964 3.408138 39 H 6.187178 5.883432 4.634025 2.675917 3.408514 40 H 3.783598 4.034815 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629897 9.876669 44 H 3.382598 5.142276 5.011113 9.887909 6.132721 45 H 2.554876 3.925599 3.539294 8.134952 4.485703 46 H 2.767096 4.797417 4.188656 8.574379 5.084865 47 H 2.690677 4.482422 4.395244 9.434629 5.581536 48 H 3.436327 5.707075 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925742 6.715102 27 C 8.701219 9.609103 9.364006 8.141993 7.057326 28 C 10.084502 10.992482 10.722788 9.478701 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440594 11.459997 10.364847 9.134180 31 C 8.979206 10.110793 10.191784 9.149168 7.886786 32 H 7.930560 8.381538 8.115114 7.353305 6.843837 33 H 9.104162 10.069967 10.132479 9.232122 8.174421 34 H 5.107213 6.002236 5.849499 4.732817 3.539550 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291458 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251595 9.044859 8.668637 7.394868 6.411505 42 H 11.925698 12.922296 12.749783 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014071 44 H 7.097201 8.255993 8.569517 7.792926 6.556457 45 H 5.425974 6.527315 6.827127 6.108552 4.918099 46 H 6.441715 7.429042 7.308095 6.150824 4.920397 47 H 6.779215 7.935560 8.090675 7.125554 5.813456 48 H 7.832418 8.935364 8.935487 7.822523 6.540324 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449312 7.212630 7.220859 33 H 3.166476 3.691035 4.104783 4.099179 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516526 11.167029 10.526929 38 H 10.057757 10.632973 12.018669 12.853063 12.391360 39 H 8.148497 8.179866 9.462077 10.598628 10.582415 40 H 5.896202 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993495 4.933697 4.991260 4.056312 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324162 3.653793 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404077 48 H 2.666550 3.192120 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026381 4.977346 0.000000 35 H 2.834332 7.123832 4.781309 3.478078 0.000000 36 H 7.859564 8.747110 8.548877 5.221554 5.207273 37 H 9.149676 8.385525 9.278803 5.635469 6.817837 38 H 11.045407 9.135776 10.909121 7.025671 8.942899 39 H 9.444200 7.408360 9.508982 5.021418 8.084452 40 H 7.128749 6.481403 7.589279 2.755650 5.630265 41 H 3.369568 5.286259 4.249539 3.171777 4.523269 42 H 3.390737 7.995284 4.866321 6.933455 6.065734 43 H 2.136404 8.009665 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679647 3.643637 2.559924 45 H 4.108169 4.599315 3.788109 2.557236 3.021667 46 H 4.247581 7.421939 6.262547 2.649829 3.062937 47 H 4.427272 8.598617 6.839954 3.879415 2.513094 48 H 3.063716 7.888863 5.746273 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763459 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807145 10.090447 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489873 43 H 9.732364 11.175779 13.144318 11.547098 9.237926 44 H 6.033376 7.108826 9.063444 8.307980 6.114527 45 H 4.831141 5.527644 7.345657 6.680152 4.606827 46 H 5.808379 6.877566 8.454208 6.377357 4.041425 47 H 5.372536 6.965273 8.864649 7.544058 5.156763 48 H 6.703192 8.112405 9.924595 8.087627 5.702779 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494723 6.392310 6.055864 4.767123 4.408843 47 H 4.896413 6.871724 5.983255 4.908320 4.823644 48 H 3.556903 5.129988 4.541114 4.415242 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190306592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 2 cycles NFock= 2 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 0.000000033 0.000000364 0.000000076 2 9 0.000000294 0.000000910 0.000000516 3 9 -0.000000142 0.000000590 0.000000030 4 8 -0.000000087 0.000000047 -0.000000064 5 7 0.000000375 0.000000009 0.000000351 6 7 0.000000594 -0.000000515 0.000000452 7 7 0.000000588 -0.000000328 0.000000599 8 7 -0.000000071 -0.000000029 -0.000000202 9 7 -0.000000363 -0.000001839 -0.000000881 10 6 0.000000637 -0.000000480 0.000000373 11 6 0.000000720 0.000000082 0.000000573 12 6 0.000000286 0.000000107 0.000000324 13 6 0.000000071 0.000000291 0.000000149 14 6 -0.000000094 0.000000470 0.000000094 15 6 -0.000000389 0.000000688 -0.000000155 16 6 -0.000000256 0.000000354 -0.000000065 17 6 -0.000000109 0.000000029 -0.000000148 18 6 -0.000000166 -0.000000237 -0.000000053 19 6 -0.000000716 -0.000001328 -0.000001125 20 6 -0.000000209 -0.000000516 -0.000000423 21 6 -0.000000141 -0.000000760 -0.000000287 22 6 -0.000000011 -0.000001151 -0.000000562 23 6 -0.000000225 -0.000001249 -0.000000562 24 6 -0.000000417 -0.000001003 -0.000000459 25 6 -0.000000266 -0.000000696 -0.000000510 26 6 0.000000097 0.000000531 0.000000181 27 6 -0.000000071 0.000000463 0.000000102 28 6 -0.000000057 0.000000687 0.000000159 29 6 0.000000090 0.000000949 0.000000347 30 6 0.000000165 0.000001046 0.000000497 31 6 0.000000157 0.000000828 0.000000417 32 1 0.000000655 -0.000000816 0.000000397 33 1 0.000000668 0.000000240 0.000000760 34 1 -0.000000100 -0.000000079 -0.000000132 35 1 0.000000037 0.000000702 0.000000231 36 1 -0.000000091 -0.000000062 -0.000000075 37 1 -0.000000070 -0.000000637 -0.000000242 38 1 -0.000000184 -0.000001198 -0.000000556 39 1 -0.000000528 -0.000001062 -0.000000807 40 1 -0.000000388 -0.000000504 -0.000000536 41 1 -0.000000149 0.000000238 -0.000000058 42 1 0.000000071 0.000001128 0.000000396 43 1 0.000000265 0.000001269 0.000000625 44 1 0.000000460 0.000000336 0.000000560 45 1 0.000000346 0.000000007 0.000000330 46 1 -0.000000469 0.000000476 -0.000000315 47 1 -0.000000465 0.000000800 -0.000000222 48 1 -0.000000371 0.000000852 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00260 0.00305 0.00395 0.00506 Eigenvalues --- 0.00809 0.00937 0.01252 0.01429 0.01633 Eigenvalues --- 0.01796 0.01923 0.02044 0.02068 0.02073 Eigenvalues --- 0.02129 0.02140 0.02155 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02249 0.02254 0.02276 0.02299 0.02412 Eigenvalues --- 0.02468 0.02491 0.03094 0.04571 0.04661 Eigenvalues --- 0.04883 0.05076 0.05479 0.05554 0.05579 Eigenvalues --- 0.05765 0.05980 0.06121 0.06662 0.07209 Eigenvalues --- 0.07395 0.08492 0.08603 0.09889 0.12576 Eigenvalues --- 0.15087 0.15514 0.15763 0.15899 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16024 0.16128 0.16165 0.16897 0.18468 Eigenvalues --- 0.19019 0.19239 0.20780 0.21973 0.22070 Eigenvalues --- 0.22111 0.22756 0.22990 0.23350 0.23754 Eigenvalues --- 0.23993 0.24524 0.24695 0.24815 0.24964 Eigenvalues --- 0.25069 0.25115 0.25817 0.26248 0.26409 Eigenvalues --- 0.27275 0.28483 0.29420 0.29618 0.30954 Eigenvalues --- 0.32172 0.33542 0.34441 0.34486 0.34525 Eigenvalues --- 0.34586 0.34682 0.34810 0.35075 0.35352 Eigenvalues --- 0.35416 0.35437 0.35471 0.35491 0.35582 Eigenvalues --- 0.35686 0.35948 0.35979 0.36409 0.36970 Eigenvalues --- 0.39510 0.40459 0.41256 0.41883 0.42352 Eigenvalues --- 0.42884 0.43937 0.45350 0.45737 0.46635 Eigenvalues --- 0.46799 0.46825 0.47169 0.47463 0.47586 Eigenvalues --- 0.47941 0.48449 0.49166 0.50965 0.51537 Eigenvalues --- 0.52353 0.53707 0.54098 0.56096 0.59220 Eigenvalues --- 0.64115 0.67596 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.67481493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07306955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70073 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.088561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978170 6.697034 2 9 0 -1.998392 10.815044 2.790378 3 9 0 2.386531 9.352719 -0.045697 4 8 0 1.084105 8.429506 4.475445 5 7 0 1.111886 11.211059 5.092797 6 7 0 2.119633 10.938323 5.949367 7 7 0 2.690767 12.639398 4.570842 8 7 0 -0.488455 7.380325 6.491852 9 7 0 3.765262 4.201938 11.975039 10 6 0 3.039191 11.819601 5.596122 11 6 0 1.470172 12.222802 4.280611 12 6 0 -0.110299 10.438745 5.112238 13 6 0 -0.053782 9.196365 4.180118 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367109 7.117281 3.454776 16 6 0 -1.474116 7.894577 5.808752 17 6 0 -2.183386 7.277729 8.053086 18 6 0 -0.863486 7.031227 7.771734 19 6 0 2.981018 4.684205 11.264266 20 6 0 0.124248 6.435522 8.682217 21 6 0 -0.110093 6.365460 10.063855 22 6 0 0.820323 5.789946 10.913496 23 6 0 2.016639 5.276179 10.391306 24 6 0 2.266347 5.347900 9.013797 25 6 0 1.326208 5.922804 8.172842 26 6 0 0.068955 9.647073 2.728424 27 6 0 1.185571 9.288433 1.971343 28 6 0 1.298755 9.714396 0.656569 29 6 0 0.333103 10.497244 0.042743 30 6 0 -0.785513 10.862272 0.785318 31 6 0 -0.896472 10.436324 2.099195 32 1 0 3.993508 11.875786 6.102670 33 1 0 0.819214 12.621157 3.514930 34 1 0 0.904850 7.986683 5.328330 35 1 0 -2.211278 8.976491 4.142137 36 1 0 -2.733584 7.069873 8.959573 37 1 0 -1.020156 6.779480 10.485421 38 1 0 0.631322 5.743133 11.980531 39 1 0 3.191611 4.950924 8.610017 40 1 0 1.514961 5.971730 7.106330 41 1 0 1.959746 8.677227 2.417916 42 1 0 0.455427 10.811361 -0.987682 43 1 0 -1.573377 11.472723 0.357961 44 1 0 -0.940693 11.088943 4.832324 45 1 0 -0.255075 10.114668 6.144220 46 1 0 -0.485821 6.497250 3.634453 47 1 0 -2.261075 6.515257 3.636676 48 1 0 -1.369394 7.424943 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640698 4.246414 4.794723 0.000000 5 N 5.444982 3.889960 5.610907 2.849375 0.000000 6 N 5.931028 5.191583 6.206945 3.088515 1.350426 7 N 7.631368 5.337278 5.675144 4.507067 2.192134 8 N 2.556132 5.270494 7.409146 2.763987 4.380978 9 N 9.349677 12.700822 13.150268 9.016920 10.175139 10 C 7.212585 5.853083 6.192059 4.070752 2.082826 11 C 6.597620 4.029084 5.272005 3.817867 1.345972 12 C 4.088582 3.016211 5.832487 2.422633 1.445885 13 C 4.036738 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008379 5.879222 2.439543 3.848146 15 C 3.715815 3.809644 5.598242 2.961781 5.058414 16 C 1.737637 4.232561 7.162775 2.933999 4.266035 17 C 1.714858 6.343730 9.527855 4.980221 5.923953 18 C 2.543405 6.357608 8.778620 4.076005 5.343201 19 C 8.189469 11.583975 12.250049 7.982083 9.174994 20 C 3.983144 7.641961 9.476521 4.753338 6.055173 21 C 4.699786 8.733151 10.833277 6.075913 7.048722 22 C 6.074299 9.959006 11.629715 6.963142 7.959523 23 C 6.765145 10.226124 11.210979 6.768346 8.007221 24 C 6.297210 9.317113 9.905931 5.611651 7.147283 25 C 4.981844 7.997368 8.968444 4.473579 6.123582 26 C 5.266995 2.375272 3.626783 2.359043 3.020599 27 C 6.424788 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685620 29 C 7.842459 3.617508 2.352515 4.948575 5.159368 30 C 6.929465 2.343837 3.609875 4.799048 4.719762 31 C 5.609127 1.354765 4.068523 3.687353 3.687190 32 H 7.998024 6.928154 6.837445 4.794719 3.124972 33 H 6.782694 3.424313 5.081067 4.308444 2.136281 34 H 4.104968 4.782221 5.739477 0.977566 3.239589 35 H 2.844741 2.291909 6.230518 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044068 6.847556 37 H 4.424020 8.743935 11.363606 6.578018 7.298281 38 H 6.770949 10.821210 12.678330 7.984230 8.807386 39 H 7.122508 9.756650 9.743990 5.799723 7.475653 40 H 4.925974 7.377586 7.958782 3.625997 5.627376 41 H 6.561607 4.513961 2.589947 2.249787 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128860 43 H 7.371088 2.555355 4.509793 5.768628 5.449567 44 H 4.153637 2.315878 6.154672 3.361514 2.072641 45 H 3.495002 3.844208 6.773015 2.723598 2.043562 46 H 4.209498 4.652276 5.472441 2.627841 5.186466 47 H 3.464347 4.390147 6.573531 3.944377 5.962191 48 H 4.611209 3.469287 4.882160 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186713 11.276852 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962256 0.000000 11 C 2.203732 1.321983 5.672336 11.349270 2.086854 12 C 2.433712 3.603047 3.376429 10.050661 3.472778 13 C 3.299756 4.420372 2.971710 10.014500 4.295686 14 C 4.610608 5.902655 2.477977 10.052248 5.731836 15 C 5.742883 6.943035 3.172547 10.365102 6.790629 16 C 4.711601 6.433661 1.304840 8.894367 5.985061 17 C 6.028395 8.039334 2.306679 7.760710 7.344425 18 C 5.242653 7.370889 1.378628 6.862795 6.549251 19 C 8.252522 10.400541 6.487083 1.163107 9.112909 20 C 5.632517 7.872642 2.462875 5.393382 6.856324 21 C 6.543070 8.796607 3.732601 4.832374 7.721805 22 C 7.268876 9.520651 4.877821 3.510173 8.339938 23 C 7.197312 9.410060 5.090056 2.592274 8.176538 24 C 6.376918 8.549030 4.252046 3.511257 7.359395 25 C 5.543355 7.742677 2.871079 4.833949 6.659279 26 C 4.030766 4.384337 4.428572 11.349541 4.665391 27 C 4.406731 4.500220 5.184423 11.515259 4.793928 28 C 5.494137 5.080833 6.533952 12.828819 5.644483 29 C 6.186634 5.536342 7.209795 13.920857 6.317559 30 C 5.925627 5.438096 6.691542 13.794182 6.220022 31 C 4.916575 4.881686 5.366660 12.575040 5.443473 32 H 2.100892 2.150984 6.359923 9.665649 1.081882 33 H 3.232569 2.148952 6.167526 12.293734 3.146768 34 H 3.251701 5.040936 1.913833 8.166088 4.395267 35 H 5.086419 6.134389 3.322202 10.948505 6.145305 36 H 6.897823 8.927718 3.350617 7.717065 8.197417 37 H 6.908693 9.115472 4.073367 5.635860 8.110879 38 H 8.098148 10.329728 5.836086 3.492405 9.136847 39 H 6.639061 8.699333 4.891983 3.494772 7.502367 40 H 5.135293 7.229731 2.524955 5.648039 6.229093 41 H 4.196339 4.568181 4.926723 10.706386 4.597903 42 H 7.135009 6.263838 8.282896 14.922186 7.144149 43 H 6.722182 6.106753 7.453147 14.707886 6.988165 44 H 3.261298 3.957245 4.088080 10.981586 4.117855 45 H 2.521034 4.186617 2.766215 9.226156 3.749586 46 H 5.645382 6.978074 2.990746 9.638752 6.678418 47 H 6.640982 7.930858 3.470238 10.544974 7.750375 48 H 6.088564 6.954192 4.179707 11.327560 6.994550 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453218 2.969498 2.522786 1.504290 2.481298 17 C 7.213446 4.789395 4.818326 3.915602 4.672955 18 C 6.677301 4.387641 4.271200 3.671005 4.347087 19 C 10.386749 8.973206 8.930552 8.920800 9.263595 20 C 7.394475 5.368944 5.284207 4.933881 5.478601 21 C 8.381623 6.411721 6.529591 6.146630 6.769434 22 C 9.262781 7.492128 7.596455 7.344970 7.885377 23 C 9.267945 7.684043 7.631079 7.543969 7.934409 24 C 8.384583 6.840125 6.599860 6.599408 6.872803 25 C 7.406765 5.641327 5.344383 5.237346 5.562452 26 C 3.317691 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587160 2.534395 3.622873 3.664785 28 C 4.410801 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094785 30 C 4.376783 4.399718 3.851667 4.424464 4.635646 31 C 3.681179 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220734 6.635529 7.641395 33 H 1.081064 2.859773 3.596358 4.874734 5.922522 34 H 4.400228 2.662673 1.923720 2.474489 3.070482 35 H 4.910274 2.737407 2.169003 1.093445 2.154471 36 H 8.131232 5.747427 5.877627 4.951776 5.672062 37 H 8.621553 6.564234 6.821442 6.313055 7.047301 38 H 10.098443 8.352977 8.558074 8.275878 8.864000 39 H 8.636395 7.297482 6.941207 7.075226 7.214675 40 H 6.860219 5.154813 4.628385 4.613566 4.790872 41 H 4.034900 3.827192 2.725648 3.862783 3.817915 42 H 5.547683 6.137419 5.438167 6.176641 6.058325 43 H 5.021254 5.080636 4.701049 5.099616 5.348148 44 H 2.720716 1.091175 2.189483 2.813671 4.225348 45 H 3.300568 1.091317 2.177498 2.731686 4.177805 46 H 6.084848 4.226139 2.787405 2.170060 1.092424 47 H 6.849302 4.711357 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722781 3.028856 2.502931 3.717872 1.403121 22 C 5.979325 4.406553 3.774474 2.452408 2.424850 23 C 6.327810 5.207080 4.270535 1.429167 2.801109 24 C 5.545173 4.944424 3.764594 2.452724 2.425172 25 C 4.161565 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294211 6.764966 27 C 4.872625 7.237431 6.552721 10.525254 7.368944 28 C 6.127441 8.530598 7.905710 11.859851 8.748800 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734348 9.098614 31 C 4.533758 6.861610 6.616152 11.494361 7.770744 32 H 6.769884 7.943568 7.060164 8.909885 7.156935 33 H 5.732498 7.626446 7.224899 11.301363 8.089864 34 H 2.428738 4.179009 3.163880 7.102970 3.776771 35 H 2.119329 4.264047 4.332964 9.803489 5.702940 36 H 3.492001 1.080575 2.215790 6.607549 2.940499 37 H 4.829157 2.741826 2.729839 4.583249 2.163219 38 H 6.866763 5.069752 4.648398 2.674964 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408513 40 H 3.783599 4.034817 2.687434 4.592981 2.152348 41 H 4.888938 7.132971 6.272426 9.759361 6.901866 42 H 7.643447 10.059095 9.631009 13.929497 10.619068 43 H 6.521052 8.785502 8.671498 13.629894 9.876668 44 H 3.382591 5.142270 5.011102 9.887890 6.132707 45 H 2.554879 3.925605 3.539290 8.134931 4.485692 46 H 2.767097 4.797415 4.188658 8.574389 5.084871 47 H 2.690677 4.482418 4.395246 9.434639 5.581541 48 H 3.436327 5.707073 5.403615 10.242151 6.526661 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411793 1.402786 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034266 7.925739 6.715099 27 C 8.701222 9.609106 9.364008 8.141993 7.057325 28 C 10.084505 10.992486 10.722790 9.478701 8.418508 29 C 10.848536 11.856192 11.712667 10.522974 9.381379 30 C 10.332897 11.440593 11.459996 10.364845 9.134179 31 C 8.979205 10.110792 10.191782 9.149164 7.886784 32 H 7.930588 8.381563 8.115123 7.353301 6.843836 33 H 9.104162 10.069966 10.132476 9.232117 8.174418 34 H 5.107218 6.002239 5.849499 4.732813 3.539547 35 H 6.804352 8.074403 8.403554 7.546448 6.171337 36 H 2.932293 4.252797 5.275587 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158551 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251599 9.044863 8.668640 7.394868 6.411505 42 H 11.925700 12.922299 12.749785 11.539430 10.419763 43 H 11.064797 12.224691 12.326938 11.277431 10.014069 44 H 7.097189 8.255979 8.569499 7.792907 6.556439 45 H 5.425967 6.527304 6.827108 6.108529 4.918078 46 H 6.441719 7.429048 7.308104 6.150836 4.920408 47 H 6.779217 7.935565 8.090685 7.125567 5.813467 48 H 7.832420 8.935368 8.935494 7.822532 6.540332 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635141 5.625546 6.449288 7.212604 7.220836 33 H 3.166489 3.691060 4.104808 4.099194 3.622100 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043295 5.001401 5.058813 4.105753 36 H 7.302288 8.313673 9.601725 10.033010 9.219312 37 H 8.341479 9.146016 10.516530 11.167032 10.526930 38 H 10.057758 10.632977 12.018673 12.853065 12.391360 39 H 8.148493 8.179864 9.462076 10.598627 10.582412 40 H 5.896198 6.121855 7.460141 8.471796 8.316536 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743132 3.993501 4.933704 4.991267 4.056318 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324162 3.653791 4.733131 5.437919 5.221188 47 H 4.007772 4.726861 5.638077 5.958384 5.404079 48 H 2.666550 3.192117 3.927098 4.233655 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481648 0.000000 33 H 3.117912 4.162705 0.000000 34 H 4.435405 5.026383 4.977358 0.000000 35 H 2.834332 7.123832 4.781303 3.478079 0.000000 36 H 7.859565 8.747141 8.548875 5.221559 5.207273 37 H 9.149677 8.385564 9.278805 5.635476 6.817836 38 H 11.045406 9.135808 10.909120 7.025676 8.942897 39 H 9.444196 7.408342 9.508977 5.021412 8.084451 40 H 7.128745 6.481389 7.589275 2.755641 5.630265 41 H 3.369568 5.286244 4.249569 3.171776 4.523267 42 H 3.390737 7.995256 4.866336 6.933455 6.065732 43 H 2.136404 8.009641 4.124300 6.557336 4.578000 44 H 2.810313 5.155506 2.679642 3.643634 2.559922 45 H 4.108172 4.599318 3.788106 2.557230 3.021674 46 H 4.247582 7.421936 6.262558 2.649829 3.062936 47 H 4.427275 8.598617 6.839957 3.879416 2.513094 48 H 3.063719 7.888855 5.746281 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302387 4.959813 4.306163 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807151 10.090452 7.331094 5.431278 42 H 11.095784 12.250124 13.924527 11.573558 9.489873 43 H 9.732364 11.175780 13.144316 11.547095 9.237925 44 H 6.033371 7.108818 9.063431 8.307958 6.114508 45 H 4.831149 5.527645 7.345649 6.680124 4.606802 46 H 5.808377 6.877568 8.454213 6.377371 4.041439 47 H 5.372531 6.965271 8.864652 7.544073 5.156778 48 H 6.703189 8.112405 9.924598 8.087638 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478648 5.991551 4.535141 0.000000 45 H 4.566948 7.200988 6.087941 1.772104 0.000000 46 H 3.494719 6.392311 6.055866 4.767121 4.408842 47 H 4.896409 6.871724 5.983258 4.908318 4.823647 48 H 3.556898 5.129988 4.541117 4.415243 4.737988 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190541466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000005 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2949 2785. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000093 0.000000414 0.000000102 2 9 0.000000275 0.000000893 0.000000563 3 9 -0.000000146 0.000000611 0.000000029 4 8 -0.000000007 -0.000000024 -0.000000092 5 7 0.000000522 -0.000000232 0.000000547 6 7 0.000000358 -0.000000283 0.000000184 7 7 0.000000950 -0.000000223 0.000000659 8 7 -0.000000250 0.000000006 -0.000000158 9 7 -0.000000545 -0.000001744 -0.000001052 10 6 0.000000571 -0.000000554 0.000000443 11 6 0.000000538 -0.000000114 0.000000684 12 6 0.000000380 0.000000152 0.000000413 13 6 0.000000008 0.000000404 0.000000116 14 6 -0.000000063 0.000000527 0.000000029 15 6 -0.000000351 0.000000646 -0.000000161 16 6 0.000000100 0.000000145 0.000000102 17 6 -0.000000087 -0.000000002 -0.000000006 18 6 -0.000000169 -0.000000144 -0.000000363 19 6 -0.000000036 -0.000001730 -0.000000490 20 6 -0.000000206 -0.000000551 -0.000000302 21 6 -0.000000186 -0.000000699 -0.000000392 22 6 -0.000000402 -0.000000959 -0.000000484 23 6 -0.000000415 -0.000001150 -0.000000748 24 6 -0.000000388 -0.000000970 -0.000000888 25 6 -0.000000372 -0.000000639 -0.000000564 26 6 -0.000000002 0.000000530 0.000000254 27 6 -0.000000017 0.000000459 0.000000074 28 6 -0.000000050 0.000000660 0.000000172 29 6 0.000000043 0.000000983 0.000000349 30 6 0.000000207 0.000001022 0.000000449 31 6 0.000000176 0.000000830 0.000000406 32 1 0.000000648 -0.000000763 0.000000393 33 1 0.000000595 0.000000305 0.000000591 34 1 -0.000000135 -0.000000093 -0.000000056 35 1 -0.000000023 0.000000732 0.000000194 36 1 -0.000000055 -0.000000047 -0.000000111 37 1 -0.000000020 -0.000000648 -0.000000238 38 1 -0.000000142 -0.000001225 -0.000000459 39 1 -0.000000449 -0.000001124 -0.000000794 40 1 -0.000000388 -0.000000524 -0.000000496 41 1 -0.000000126 0.000000248 -0.000000067 42 1 0.000000068 0.000001120 0.000000409 43 1 0.000000267 0.000001254 0.000000633 44 1 0.000000441 0.000000383 0.000000474 45 1 0.000000324 -0.000000044 0.000000287 46 1 -0.000000490 0.000000485 -0.000000316 47 1 -0.000000486 0.000000810 -0.000000206 48 1 -0.000000371 0.000000868 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000050 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= 4.27D-11 DEPred=-4.09D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00263 0.00303 0.00392 0.00474 Eigenvalues --- 0.00799 0.00949 0.01257 0.01426 0.01633 Eigenvalues --- 0.01796 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02140 0.02156 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02211 0.02228 0.02233 Eigenvalues --- 0.02250 0.02255 0.02276 0.02299 0.02415 Eigenvalues --- 0.02469 0.02492 0.03099 0.04583 0.04662 Eigenvalues --- 0.04892 0.05086 0.05480 0.05553 0.05582 Eigenvalues --- 0.05738 0.06006 0.06144 0.06661 0.07210 Eigenvalues --- 0.07393 0.08501 0.08629 0.09899 0.12588 Eigenvalues --- 0.15065 0.15528 0.15789 0.15905 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16024 0.16127 0.16166 0.16885 0.18469 Eigenvalues --- 0.19111 0.19237 0.20799 0.21971 0.22068 Eigenvalues --- 0.22240 0.22812 0.22991 0.23342 0.23762 Eigenvalues --- 0.23993 0.24521 0.24700 0.24823 0.24962 Eigenvalues --- 0.25070 0.25116 0.25816 0.26268 0.26417 Eigenvalues --- 0.27273 0.28489 0.29420 0.29628 0.30977 Eigenvalues --- 0.32162 0.33545 0.34443 0.34483 0.34527 Eigenvalues --- 0.34589 0.34682 0.34810 0.35073 0.35350 Eigenvalues --- 0.35416 0.35439 0.35473 0.35490 0.35582 Eigenvalues --- 0.35686 0.35965 0.35979 0.36401 0.36960 Eigenvalues --- 0.39540 0.40540 0.41347 0.41994 0.42339 Eigenvalues --- 0.42880 0.43957 0.45364 0.45658 0.46598 Eigenvalues --- 0.46795 0.46831 0.47091 0.47461 0.47591 Eigenvalues --- 0.47944 0.48456 0.49214 0.51134 0.51518 Eigenvalues --- 0.52263 0.53713 0.54095 0.56100 0.59233 Eigenvalues --- 0.64304 0.67569 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.51549510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10048160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70073 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 -0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93101 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09855 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 0.00000 -0.00000 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D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.076595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697039 2 9 0 -1.998399 10.815032 2.790369 3 9 0 2.386538 9.352724 -0.045694 4 8 0 1.084106 8.429515 4.475449 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119611 10.938336 5.949389 7 7 0 2.690769 12.639396 4.570856 8 7 0 -0.488453 7.380326 6.491851 9 7 0 3.765261 4.201916 11.975028 10 6 0 3.039175 11.819610 5.596150 11 6 0 1.470178 12.222799 4.280609 12 6 0 -0.110308 10.438752 5.112232 13 6 0 -0.053784 9.196369 4.180116 14 6 0 -1.351948 8.342817 4.378002 15 6 0 -1.367103 7.117279 3.454779 16 6 0 -1.474113 7.894579 5.808753 17 6 0 -2.183379 7.277742 8.053091 18 6 0 -0.863482 7.031233 7.771735 19 6 0 2.981018 4.684189 11.264258 20 6 0 0.124251 6.435524 8.682216 21 6 0 -0.110080 6.365478 10.063856 22 6 0 0.820336 5.789958 10.913495 23 6 0 2.016640 5.276170 10.391300 24 6 0 2.266339 5.347876 9.013788 25 6 0 1.326201 5.922786 8.172836 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185574 9.288437 1.971344 28 6 0 1.298758 9.714396 0.656570 29 6 0 0.333103 10.497237 0.042739 30 6 0 -0.785516 10.862261 0.785311 31 6 0 -0.896476 10.436317 2.099189 32 1 0 3.993484 11.875801 6.102712 33 1 0 0.819232 12.621145 3.514913 34 1 0 0.904850 7.986692 5.328333 35 1 0 -2.211279 8.976487 4.142134 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020134 6.779514 10.485426 38 1 0 0.631343 5.743157 11.980532 39 1 0 3.191594 4.950883 8.610003 40 1 0 1.514945 5.971700 7.106322 41 1 0 1.959752 8.677237 2.417920 42 1 0 0.455427 10.811352 -0.987687 43 1 0 -1.573383 11.472707 0.357950 44 1 0 -0.940699 11.088950 4.832308 45 1 0 -0.255095 10.114679 6.144214 46 1 0 -0.485814 6.497250 3.634458 47 1 0 -2.261068 6.515252 3.636679 48 1 0 -1.369387 7.424938 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444968 3.889969 5.610910 2.849370 0.000000 6 N 5.931003 5.191591 6.206966 3.088519 1.350426 7 N 7.631354 5.337296 5.675148 4.507058 2.192135 8 N 2.556132 5.270495 7.409145 2.763986 4.380978 9 N 9.349677 12.700828 13.150264 9.016921 10.175149 10 C 7.212562 5.853096 6.192081 4.070750 2.082826 11 C 6.597612 4.029100 5.271996 3.817855 1.345972 12 C 4.088573 3.016210 5.832486 2.422633 1.445885 13 C 4.036734 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008376 5.879224 2.439543 3.848144 15 C 3.715821 3.809640 5.598245 2.961783 5.058413 16 C 1.737637 4.232560 7.162776 2.933997 4.266030 17 C 1.714858 6.343728 9.527855 4.980217 5.923940 18 C 2.543405 6.357608 8.778619 4.076002 5.343195 19 C 8.189469 11.583981 12.250046 7.982084 9.175002 20 C 3.983144 7.641963 9.476518 4.753336 6.055171 21 C 4.699786 8.733150 10.833270 6.075905 7.048709 22 C 6.074299 9.959006 11.629708 6.963136 7.959515 23 C 6.765144 10.226128 11.210975 6.768345 8.007226 24 C 6.297209 9.317121 9.905931 5.611657 7.147301 25 C 4.981843 7.997374 8.968446 4.473586 6.123597 26 C 5.266993 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842458 3.617508 2.352515 4.948575 5.159376 30 C 6.929464 2.343837 3.609875 4.799048 4.719771 31 C 5.609124 1.354765 4.068523 3.687353 3.687198 32 H 7.997997 6.928168 6.837477 4.794721 3.124972 33 H 6.782695 3.424332 5.081038 4.308427 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743930 11.363596 6.578005 7.298255 38 H 6.770950 10.821209 12.678320 7.984221 8.807371 39 H 7.122506 9.756660 9.743994 5.799735 7.475681 40 H 4.925971 7.377595 7.958789 3.626013 5.627404 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875954 4.504996 2.596947 5.992850 6.128868 43 H 7.371086 2.555355 4.509793 5.768628 5.449578 44 H 4.153638 2.315874 6.154664 3.361514 2.072641 45 H 3.494983 3.844201 6.773017 2.723603 2.043562 46 H 4.209504 4.652273 5.472445 2.627843 5.186465 47 H 3.464357 4.390141 6.573534 3.944379 5.962190 48 H 4.611215 3.469282 4.882163 3.363073 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438595 0.000000 9 N 9.186721 11.276851 7.632928 0.000000 10 C 1.321749 1.358184 5.740531 9.962256 0.000000 11 C 2.203732 1.321983 5.672334 11.349275 2.086854 12 C 2.433712 3.603048 3.376436 10.050678 3.472778 13 C 3.299761 4.420371 2.971712 10.014505 4.295689 14 C 4.610607 5.902655 2.477977 10.052247 5.731835 15 C 5.742885 6.943035 3.172543 10.365092 6.790632 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028370 8.039317 2.306679 7.760710 7.344400 18 C 5.242637 7.370876 1.378628 6.862795 6.549233 19 C 8.252527 10.400538 6.487083 1.163107 9.112906 20 C 5.632506 7.872632 2.462875 5.393382 6.856309 21 C 6.543042 8.796583 3.732600 4.832374 7.721772 22 C 7.268856 9.520630 4.877820 3.510173 8.339911 23 C 7.197313 9.410055 5.090055 2.592275 8.176531 24 C 6.376937 8.549039 4.252046 3.511258 7.359407 25 C 5.543371 7.742685 2.871080 4.833950 6.659289 26 C 4.030779 4.384344 4.428572 11.349544 4.665404 27 C 4.406749 4.500222 5.184423 11.515258 4.793943 28 C 5.494157 5.080842 6.533952 12.828818 5.644504 29 C 6.186654 5.536359 7.209795 13.920858 6.317584 30 C 5.925644 5.438117 6.691542 13.794185 6.220045 31 C 4.916588 4.881702 5.366661 12.575044 5.443490 32 H 2.100892 2.150984 6.359913 9.665644 1.081882 33 H 3.232569 2.148953 6.167527 12.293740 3.146768 34 H 3.251701 5.040926 1.913831 8.166090 4.395262 35 H 5.086417 6.134394 3.322203 10.948506 6.145306 36 H 6.897793 8.927699 3.350617 7.717064 8.197387 37 H 6.908649 9.115435 4.073365 5.635861 8.110831 38 H 8.098119 10.329698 5.836084 3.492405 9.136809 39 H 6.639097 8.699355 4.891984 3.494772 7.502397 40 H 5.135328 7.229753 2.524956 5.648040 6.229121 41 H 4.196355 4.568175 4.926723 10.706384 4.597913 42 H 7.135030 6.263857 8.282895 14.922186 7.144176 43 H 6.722198 6.106778 7.453147 14.707890 6.988188 44 H 3.261296 3.957246 4.088093 10.981610 4.117853 45 H 2.521030 4.186617 2.766225 9.226181 3.749584 46 H 5.645386 6.978071 2.990740 9.638740 6.678420 47 H 6.640982 7.930858 3.470234 10.544962 7.750375 48 H 6.088571 6.954195 4.179703 11.327550 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389961 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899025 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213438 4.789391 4.818323 3.915602 4.672958 18 C 6.677296 4.387643 4.271200 3.671004 4.347086 19 C 10.386752 8.973222 8.930557 8.920799 9.263587 20 C 7.394472 5.368952 5.284209 4.933881 5.478597 21 C 8.381609 6.411720 6.529587 6.146629 6.769433 22 C 9.262770 7.492132 7.596453 7.344968 7.885373 23 C 9.267946 7.684057 7.631083 7.543968 7.934402 24 C 8.384595 6.840147 6.599868 6.599407 6.872792 25 C 7.406776 5.641348 5.344391 5.237346 5.562442 26 C 3.317691 2.518222 1.524997 2.537945 2.998285 27 C 3.744888 3.587159 2.534396 3.622874 3.664787 28 C 4.410797 4.728962 3.809607 4.770381 4.656373 29 C 4.714875 5.089183 4.354289 5.125956 5.094785 30 C 4.376794 4.399717 3.851666 4.424464 4.635644 31 C 3.681190 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459515 5.220739 6.635529 7.641399 33 H 1.081064 2.859774 3.596351 4.874734 5.922518 34 H 4.400218 2.662676 1.923720 2.474487 3.070481 35 H 4.910279 2.737406 2.169004 1.093445 2.154471 36 H 8.131223 5.747422 5.877625 4.951777 5.672066 37 H 8.621529 6.564223 6.821433 6.313053 7.047303 38 H 10.098427 8.352976 8.558070 8.275877 8.863998 39 H 8.636416 7.297511 6.941220 7.075226 7.214661 40 H 6.860240 5.154842 4.628399 4.613566 4.790857 41 H 4.034885 3.827192 2.725649 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058325 43 H 5.021271 5.080635 4.701048 5.099614 5.348145 44 H 2.720719 1.091176 2.189482 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177802 46 H 6.084843 4.226140 2.787407 2.170061 1.092424 47 H 6.849301 4.711356 3.515084 2.171647 1.093022 48 H 5.881811 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406553 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161564 3.763960 2.486814 3.718794 1.402516 26 C 3.865324 6.248107 5.757349 10.294213 6.764966 27 C 4.872626 7.237430 6.552720 10.525254 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223347 7.968248 12.734351 9.098615 31 C 4.533758 6.861608 6.616152 11.494365 7.770744 32 H 6.769872 7.943536 7.060141 8.909877 7.156914 33 H 5.732500 7.626446 7.224899 11.301368 8.089865 34 H 2.428735 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829156 2.741829 2.729839 4.583250 2.163219 38 H 6.866763 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034814 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643447 10.059094 9.631007 13.929497 10.619066 43 H 6.521051 8.785501 8.671497 13.629897 9.876668 44 H 3.382600 5.142277 5.011114 9.887912 6.132723 45 H 2.554875 3.925597 3.539294 8.134955 4.485704 46 H 2.767096 4.797418 4.188655 8.574378 5.084864 47 H 2.690677 4.482424 4.395245 9.434628 5.581536 48 H 3.436327 5.707076 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038005 9.079501 9.034267 7.925745 6.715105 27 C 8.701216 9.609101 9.364007 8.141996 7.057329 28 C 10.084499 10.992480 10.722788 9.478704 8.418511 29 C 10.848532 11.856188 11.712666 10.522977 9.381382 30 C 10.332894 11.440591 11.459997 10.364850 9.134183 31 C 8.979203 10.110790 10.191785 9.149170 7.886789 32 H 7.930546 8.381526 8.115111 7.353312 6.843844 33 H 9.104155 10.069961 10.132479 9.232128 8.174428 34 H 5.107210 6.002234 5.849499 4.732820 3.539554 35 H 6.804352 8.074403 8.403555 7.546449 6.171338 36 H 2.932295 4.252798 5.275586 5.288423 4.291457 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251592 9.044857 8.668638 7.394871 6.411509 42 H 11.925696 12.922294 12.749784 11.539432 10.419766 43 H 11.064794 12.224690 12.326940 11.277436 10.014073 44 H 7.097198 8.255991 8.569520 7.792933 6.556464 45 H 5.425969 6.527312 6.827129 6.108560 4.918107 46 H 6.441716 7.429042 7.308093 6.150821 4.920394 47 H 6.779218 7.935562 8.090675 7.125551 5.813453 48 H 7.832418 8.935364 8.935486 7.822521 6.540322 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635157 5.625568 6.449317 7.212635 7.220863 33 H 3.166479 3.691037 4.104785 4.099182 3.622101 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302286 8.313671 9.601725 10.033010 9.219311 37 H 8.341470 9.146007 10.516521 11.167024 10.526923 38 H 10.057753 10.632969 12.018665 12.853059 12.391356 39 H 8.148502 8.179871 9.462082 10.598633 10.582420 40 H 5.896208 6.121865 7.460149 8.471802 8.316543 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743127 3.993494 4.933696 4.991258 4.056310 45 H 3.462845 4.491219 5.717423 6.141687 5.436733 46 H 3.324162 3.653794 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958383 5.404076 48 H 2.666550 3.192120 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026380 4.977346 0.000000 35 H 2.834332 7.123832 4.781311 3.478078 0.000000 36 H 7.859563 8.747103 8.548875 5.221554 5.207273 37 H 9.149671 8.385504 9.278791 5.635463 6.817835 38 H 11.045403 9.135759 10.909112 7.025668 8.942897 39 H 9.444205 7.408375 9.508994 5.021423 8.084453 40 H 7.128754 6.481419 7.589292 2.755658 5.630267 41 H 3.369568 5.286262 4.249540 3.171778 4.523269 42 H 3.390737 7.995290 4.866325 6.933455 6.065733 43 H 2.136404 8.009669 4.124310 6.557336 4.577999 44 H 2.810306 5.155504 2.679646 3.643638 2.559925 45 H 4.108168 4.599315 3.788109 2.557237 3.021666 46 H 4.247581 7.421940 6.262549 2.649829 3.062936 47 H 4.427272 8.598617 6.839956 3.879415 2.513093 48 H 3.063716 7.888864 5.746276 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312663 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763457 4.300876 4.958922 2.472707 0.000000 41 H 8.210006 8.807140 10.090443 7.331101 5.431288 42 H 11.095783 12.250116 13.924520 11.573564 9.489878 43 H 9.732363 11.175774 13.144314 11.547103 9.237931 44 H 6.033376 7.108818 9.063440 8.307990 6.114538 45 H 4.831138 5.527634 7.345651 6.680163 4.606840 46 H 5.808380 6.877568 8.454209 6.377353 4.041420 47 H 5.372538 6.965278 8.864652 7.544053 5.156757 48 H 6.703193 8.112406 9.924595 8.087625 5.702776 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478643 5.991541 4.535134 0.000000 45 H 4.566952 7.200986 6.087937 1.772105 0.000000 46 H 3.494724 6.392311 6.055863 4.767124 4.408843 47 H 4.896414 6.871723 5.983254 4.908321 4.823643 48 H 3.556903 5.129987 4.541113 4.415242 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189730844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000001 0.000006 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000021 0.000000341 0.000000127 2 9 0.000000271 0.000000926 0.000000494 3 9 -0.000000149 0.000000584 0.000000042 4 8 -0.000000078 0.000000101 -0.000000114 5 7 0.000000384 0.000000045 0.000000363 6 7 0.000000612 -0.000000567 0.000000525 7 7 0.000000533 -0.000000404 0.000000640 8 7 -0.000000053 -0.000000075 -0.000000187 9 7 -0.000000418 -0.000001795 -0.000000934 10 6 0.000000646 -0.000000409 0.000000319 11 6 0.000000724 0.000000126 0.000000488 12 6 0.000000339 0.000000127 0.000000290 13 6 0.000000077 0.000000236 0.000000185 14 6 -0.000000140 0.000000408 0.000000063 15 6 -0.000000396 0.000000721 -0.000000131 16 6 -0.000000274 0.000000421 -0.000000104 17 6 -0.000000083 0.000000055 -0.000000213 18 6 -0.000000167 -0.000000248 0.000000029 19 6 -0.000000411 -0.000001533 -0.000000851 20 6 -0.000000207 -0.000000516 -0.000000415 21 6 -0.000000143 -0.000000744 -0.000000425 22 6 -0.000000210 -0.000001072 -0.000000491 23 6 -0.000000336 -0.000001173 -0.000000667 24 6 -0.000000382 -0.000000986 -0.000000674 25 6 -0.000000374 -0.000000648 -0.000000485 26 6 0.000000125 0.000000531 0.000000208 27 6 -0.000000021 0.000000439 0.000000070 28 6 -0.000000080 0.000000720 0.000000134 29 6 0.000000108 0.000000939 0.000000376 30 6 0.000000166 0.000001042 0.000000512 31 6 0.000000105 0.000000878 0.000000335 32 1 0.000000650 -0.000000838 0.000000395 33 1 0.000000685 0.000000222 0.000000797 34 1 -0.000000103 -0.000000107 -0.000000111 35 1 0.000000045 0.000000699 0.000000254 36 1 -0.000000087 -0.000000057 -0.000000092 37 1 -0.000000050 -0.000000657 -0.000000228 38 1 -0.000000155 -0.000001220 -0.000000513 39 1 -0.000000487 -0.000001077 -0.000000778 40 1 -0.000000366 -0.000000506 -0.000000525 41 1 -0.000000152 0.000000224 -0.000000041 42 1 0.000000072 0.000001124 0.000000402 43 1 0.000000272 0.000001264 0.000000628 44 1 0.000000432 0.000000310 0.000000579 45 1 0.000000343 0.000000029 0.000000365 46 1 -0.000000451 0.000000468 -0.000000312 47 1 -0.000000462 0.000000797 -0.000000226 48 1 -0.000000372 0.000000855 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000530 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 0.000000041 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= -2.91D-11 DEPred=-6.08D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00261 0.00306 0.00398 0.00510 Eigenvalues --- 0.00808 0.00941 0.01250 0.01430 0.01633 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02073 Eigenvalues --- 0.02129 0.02139 0.02155 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02249 0.02255 0.02277 0.02299 0.02411 Eigenvalues --- 0.02469 0.02491 0.03100 0.04570 0.04662 Eigenvalues --- 0.04886 0.05079 0.05479 0.05554 0.05579 Eigenvalues --- 0.05772 0.05986 0.06131 0.06659 0.07212 Eigenvalues --- 0.07395 0.08496 0.08597 0.09885 0.12585 Eigenvalues --- 0.15097 0.15509 0.15779 0.15896 0.15950 Eigenvalues --- 0.15995 0.16001 0.16001 0.16011 0.16017 Eigenvalues --- 0.16022 0.16129 0.16167 0.16904 0.18487 Eigenvalues --- 0.19021 0.19243 0.20758 0.21963 0.22068 Eigenvalues --- 0.22140 0.22747 0.22988 0.23352 0.23749 Eigenvalues --- 0.23993 0.24535 0.24703 0.24819 0.24965 Eigenvalues --- 0.25068 0.25114 0.25817 0.26257 0.26422 Eigenvalues --- 0.27285 0.28502 0.29421 0.29634 0.30959 Eigenvalues --- 0.32163 0.33561 0.34442 0.34485 0.34526 Eigenvalues --- 0.34589 0.34683 0.34810 0.35066 0.35349 Eigenvalues --- 0.35416 0.35440 0.35474 0.35491 0.35582 Eigenvalues --- 0.35687 0.35951 0.35979 0.36412 0.36974 Eigenvalues --- 0.39524 0.40572 0.41317 0.41995 0.42341 Eigenvalues --- 0.42872 0.43969 0.45343 0.45595 0.46602 Eigenvalues --- 0.46795 0.46812 0.47074 0.47479 0.47604 Eigenvalues --- 0.47947 0.48478 0.49149 0.50967 0.51531 Eigenvalues --- 0.52363 0.53706 0.54097 0.56096 0.59210 Eigenvalues --- 0.64141 0.67547 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.39979934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07532278D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 -0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.322428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978173 6.697036 2 9 0 -1.998393 10.815043 2.790376 3 9 0 2.386533 9.352718 -0.045696 4 8 0 1.084105 8.429507 4.475446 5 7 0 1.111885 11.211060 5.092797 6 7 0 2.119631 10.938324 5.949368 7 7 0 2.690768 12.639397 4.570842 8 7 0 -0.488455 7.380326 6.491853 9 7 0 3.765263 4.201934 11.975037 10 6 0 3.039190 11.819602 5.596123 11 6 0 1.470173 12.222802 4.280610 12 6 0 -0.110300 10.438746 5.112237 13 6 0 -0.053783 9.196366 4.180118 14 6 0 -1.351949 8.342818 4.378004 15 6 0 -1.367109 7.117281 3.454778 16 6 0 -1.474116 7.894578 5.808753 17 6 0 -2.183385 7.277732 8.053088 18 6 0 -0.863486 7.031229 7.771735 19 6 0 2.981019 4.684203 11.264265 20 6 0 0.124248 6.435522 8.682217 21 6 0 -0.110094 6.365458 10.063855 22 6 0 0.820323 5.789943 10.913495 23 6 0 2.016639 5.276178 10.391305 24 6 0 2.266348 5.347901 9.013796 25 6 0 1.326208 5.922806 8.172842 26 6 0 0.068955 9.647073 2.728424 27 6 0 1.185571 9.288433 1.971343 28 6 0 1.298755 9.714395 0.656570 29 6 0 0.333104 10.497242 0.042743 30 6 0 -0.785512 10.862270 0.785317 31 6 0 -0.896473 10.436324 2.099194 32 1 0 3.993506 11.875787 6.102672 33 1 0 0.819215 12.621155 3.514928 34 1 0 0.904850 7.986684 5.328330 35 1 0 -2.211279 8.976491 4.142137 36 1 0 -2.733583 7.069877 8.959575 37 1 0 -1.020157 6.779476 10.485422 38 1 0 0.631322 5.743128 11.980530 39 1 0 3.191613 4.950926 8.610015 40 1 0 1.514961 5.971734 7.106330 41 1 0 1.959746 8.677227 2.417917 42 1 0 0.455428 10.811359 -0.987683 43 1 0 -1.573377 11.472721 0.357958 44 1 0 -0.940694 11.088944 4.832323 45 1 0 -0.255077 10.114670 6.144220 46 1 0 -0.485821 6.497250 3.634455 47 1 0 -2.261075 6.515257 3.636678 48 1 0 -1.369395 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640698 4.246414 4.794722 0.000000 5 N 5.444981 3.889962 5.610906 2.849374 0.000000 6 N 5.931026 5.191584 6.206946 3.088515 1.350426 7 N 7.631366 5.337280 5.675143 4.507066 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380979 9 N 9.349678 12.700824 13.150266 9.016920 10.175140 10 C 7.212582 5.853084 6.192060 4.070752 2.082826 11 C 6.597619 4.029085 5.272003 3.817866 1.345972 12 C 4.088581 3.016212 5.832487 2.422632 1.445885 13 C 4.036738 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008379 5.879223 2.439543 3.848146 15 C 3.715815 3.809644 5.598242 2.961781 5.058413 16 C 1.737637 4.232562 7.162775 2.933999 4.266034 17 C 1.714858 6.343731 9.527854 4.980220 5.923951 18 C 2.543405 6.357610 8.778619 4.076004 5.343200 19 C 8.189469 11.583977 12.250047 7.982083 9.174996 20 C 3.983144 7.641962 9.476519 4.753338 6.055173 21 C 4.699786 8.733154 10.833276 6.075913 7.048724 22 C 6.074299 9.959008 11.629714 6.963143 7.959525 23 C 6.765145 10.226125 11.210977 6.768345 8.007222 24 C 6.297211 9.317114 9.905927 5.611650 7.147283 25 C 4.981844 7.997368 8.968442 4.473578 6.123581 26 C 5.266995 2.375272 3.626783 2.359043 3.020599 27 C 6.424788 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034950 4.685620 29 C 7.842459 3.617508 2.352515 4.948574 5.159368 30 C 6.929466 2.343837 3.609875 4.799048 4.719762 31 C 5.609127 1.354765 4.068523 3.687353 3.687191 32 H 7.998021 6.928156 6.837446 4.794719 3.124972 33 H 6.782694 3.424315 5.081063 4.308443 2.136281 34 H 4.104967 4.782221 5.739476 0.977566 3.239589 35 H 2.844741 2.291910 6.230519 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044067 6.847554 37 H 4.424020 8.743939 11.363606 6.578019 7.298283 38 H 6.770949 10.821213 12.678329 7.984231 8.807389 39 H 7.122508 9.756650 9.743986 5.799722 7.475651 40 H 4.925974 7.377585 7.958779 3.625995 5.627373 41 H 6.561607 4.513961 2.589947 2.249786 3.780761 42 H 8.875955 4.504995 2.596948 5.992848 6.128861 43 H 7.371089 2.555354 4.509793 5.768628 5.449568 44 H 4.153636 2.315879 6.154672 3.361514 2.072641 45 H 3.495000 3.844209 6.773014 2.723598 2.043562 46 H 4.209499 4.652276 5.472442 2.627841 5.186466 47 H 3.464349 4.390147 6.573532 3.944377 5.962190 48 H 4.611210 3.469287 4.882161 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438600 0.000000 9 N 9.186715 11.276853 7.632929 0.000000 10 C 1.321749 1.358184 5.740538 9.962257 0.000000 11 C 2.203732 1.321983 5.672336 11.349272 2.086854 12 C 2.433712 3.603047 3.376430 10.050663 3.472778 13 C 3.299757 4.420372 2.971710 10.014501 4.295686 14 C 4.610608 5.902655 2.477977 10.052248 5.731836 15 C 5.742883 6.943035 3.172546 10.365100 6.790629 16 C 4.711600 6.433660 1.304840 8.894367 5.985060 17 C 6.028393 8.039332 2.306679 7.760711 7.344423 18 C 5.242652 7.370888 1.378628 6.862796 6.549250 19 C 8.252524 10.400542 6.487083 1.163107 9.112910 20 C 5.632516 7.872642 2.462875 5.393382 6.856323 21 C 6.543071 8.796609 3.732601 4.832374 7.721806 22 C 7.268878 9.520653 4.877821 3.510173 8.339939 23 C 7.197313 9.410061 5.090056 2.592275 8.176538 24 C 6.376917 8.549029 4.252045 3.511258 7.359394 25 C 5.543354 7.742675 2.871079 4.833950 6.659278 26 C 4.030767 4.384337 4.428572 11.349541 4.665391 27 C 4.406732 4.500219 5.184423 11.515258 4.793928 28 C 5.494138 5.080833 6.533952 12.828818 5.644484 29 C 6.186635 5.536342 7.209795 13.920857 6.317560 30 C 5.925628 5.438097 6.691542 13.794182 6.220023 31 C 4.916576 4.881687 5.366661 12.575041 5.443474 32 H 2.100892 2.150984 6.359923 9.665650 1.081882 33 H 3.232569 2.148952 6.167526 12.293735 3.146768 34 H 3.251701 5.040935 1.913832 8.166089 4.395267 35 H 5.086419 6.134389 3.322203 10.948505 6.145305 36 H 6.897820 8.927716 3.350617 7.717066 8.197414 37 H 6.908695 9.115475 4.073367 5.635860 8.110881 38 H 8.098151 10.329730 5.836086 3.492406 9.136849 39 H 6.639060 8.699330 4.891983 3.494773 7.502365 40 H 5.135290 7.229727 2.524954 5.648040 6.229089 41 H 4.196340 4.568180 4.926722 10.706384 4.597902 42 H 7.135010 6.263838 8.282896 14.922185 7.144150 43 H 6.722183 6.106754 7.453148 14.707887 6.988166 44 H 3.261298 3.957246 4.088081 10.981589 4.117855 45 H 2.521033 4.186617 2.766216 9.226159 3.749586 46 H 5.645382 6.978073 2.990744 9.638750 6.678418 47 H 6.640982 7.930858 3.470237 10.544972 7.750375 48 H 6.088565 6.954192 4.179706 11.327559 6.994551 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453217 2.969498 2.522786 1.504290 2.481298 17 C 7.213445 4.789394 4.818325 3.915602 4.672955 18 C 6.677301 4.387641 4.271200 3.671005 4.347087 19 C 10.386750 8.973208 8.930553 8.920800 9.263594 20 C 7.394475 5.368945 5.284207 4.933881 5.478600 21 C 8.381625 6.411723 6.529592 6.146630 6.769433 22 C 9.262783 7.492131 7.596456 7.344970 7.885376 23 C 9.267946 7.684045 7.631080 7.543969 7.934408 24 C 8.384582 6.840126 6.599859 6.599407 6.872802 25 C 7.406763 5.641327 5.344382 5.237345 5.562451 26 C 3.317690 2.518222 1.524997 2.537945 2.998286 27 C 3.744894 3.587160 2.534395 3.622873 3.664785 28 C 4.410800 4.728963 3.809607 4.770380 4.656372 29 C 4.714869 5.089185 4.354289 5.125957 5.094786 30 C 4.376783 4.399719 3.851667 4.424465 4.635647 31 C 3.681180 3.113921 2.564735 3.127810 3.615958 32 H 3.131700 4.459515 5.220734 6.635529 7.641395 33 H 1.081064 2.859773 3.596357 4.874733 5.922522 34 H 4.400227 2.662674 1.923720 2.474488 3.070482 35 H 4.910275 2.737408 2.169003 1.093445 2.154471 36 H 8.131231 5.747426 5.877627 4.951776 5.672063 37 H 8.621556 6.564237 6.821444 6.313056 7.047301 38 H 10.098447 8.352981 8.558076 8.275879 8.863999 39 H 8.636393 7.297482 6.941206 7.075225 7.214673 40 H 6.860215 5.154811 4.628383 4.613565 4.790871 41 H 4.034898 3.827192 2.725648 3.862783 3.817915 42 H 5.547683 6.137419 5.438167 6.176642 6.058326 43 H 5.021255 5.080636 4.701049 5.099617 5.348149 44 H 2.720717 1.091175 2.189483 2.813671 4.225348 45 H 3.300568 1.091317 2.177498 2.731686 4.177805 46 H 6.084847 4.226139 2.787405 2.170060 1.092424 47 H 6.849302 4.711357 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734348 9.098615 31 C 4.533759 6.861610 6.616153 11.494362 7.770744 32 H 6.769882 7.943565 7.060162 8.909886 7.156933 33 H 5.732498 7.626446 7.224899 11.301364 8.089865 34 H 2.428737 4.179008 3.163879 7.102970 3.776771 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783599 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629895 9.876668 44 H 3.382592 5.142270 5.011103 9.887892 6.132708 45 H 2.554878 3.925604 3.539291 8.134934 4.485693 46 H 2.767097 4.797415 4.188658 8.574388 5.084869 47 H 2.690677 4.482419 4.395245 9.434638 5.581539 48 H 3.436327 5.707073 5.403615 10.242150 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925738 6.715098 27 C 8.701222 9.609106 9.364007 8.141991 7.057323 28 C 10.084505 10.992485 10.722789 9.478699 8.418506 29 C 10.848537 11.856192 11.712666 10.522972 9.381377 30 C 10.332898 11.440595 11.459996 10.364844 9.134178 31 C 8.979207 10.110793 10.191783 9.149164 7.886783 32 H 7.930588 8.381564 8.115123 7.353300 6.843834 33 H 9.104164 10.069968 10.132477 9.232116 8.174417 34 H 5.107218 6.002240 5.849499 4.732812 3.539546 35 H 6.804353 8.074403 8.403554 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394865 6.411502 42 H 11.925701 12.922299 12.749784 11.539428 10.419761 43 H 11.064798 12.224693 12.326939 11.277430 10.014068 44 H 7.097192 8.255982 8.569501 7.792908 6.556439 45 H 5.425970 6.527307 6.827111 6.108530 4.918078 46 H 6.441718 7.429046 7.308102 6.150834 4.920406 47 H 6.779216 7.935563 8.090683 7.125565 5.813466 48 H 7.832419 8.935367 8.935493 7.822531 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635142 5.625547 6.449289 7.212605 7.220838 33 H 3.166487 3.691058 4.104805 4.099192 3.622099 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341480 9.146017 10.516531 11.167033 10.526932 38 H 10.057759 10.632977 12.018673 12.853066 12.391362 39 H 8.148491 8.179861 9.462073 10.598624 10.582411 40 H 5.896195 6.121852 7.460138 8.471793 8.316534 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743132 3.993501 4.933704 4.991268 4.056319 45 H 3.462846 4.491217 5.717422 6.141688 5.436737 46 H 3.324162 3.653791 4.733131 5.437919 5.221188 47 H 4.007773 4.726861 5.638078 5.958384 5.404080 48 H 2.666551 3.192118 3.927099 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481650 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026383 4.977357 0.000000 35 H 2.834333 7.123832 4.781304 3.478078 0.000000 36 H 7.859565 8.747137 8.548874 5.221558 5.207273 37 H 9.149680 8.385565 9.278809 5.635476 6.817837 38 H 11.045408 9.135810 10.909124 7.025676 8.942898 39 H 9.444195 7.408340 9.508974 5.021411 8.084451 40 H 7.128744 6.481386 7.589271 2.755639 5.630264 41 H 3.369568 5.286245 4.249566 3.171775 4.523267 42 H 3.390737 7.995257 4.866334 6.933454 6.065733 43 H 2.136404 8.009643 4.124300 6.557336 4.578001 44 H 2.810314 5.155506 2.679642 3.643634 2.559922 45 H 4.108172 4.599317 3.788106 2.557230 3.021674 46 H 4.247583 7.421936 6.262557 2.649829 3.062936 47 H 4.427275 8.598616 6.839957 3.879416 2.513094 48 H 3.063719 7.888855 5.746281 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807151 10.090452 7.331090 5.431274 42 H 11.095784 12.250125 13.924527 11.573555 9.489870 43 H 9.732365 11.175782 13.144319 11.547094 9.237923 44 H 6.033370 7.108822 9.063435 8.307958 6.114507 45 H 4.831148 5.527649 7.345652 6.680124 4.606801 46 H 5.808377 6.877566 8.454211 6.377369 4.041437 47 H 5.372532 6.965270 8.864650 7.544072 5.156777 48 H 6.703190 8.112405 9.924597 8.087636 5.702788 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478648 5.991551 4.535142 0.000000 45 H 4.566947 7.200988 6.087942 1.772104 0.000000 46 H 3.494719 6.392311 6.055866 4.767122 4.408842 47 H 4.896410 6.871725 5.983259 4.908318 4.823647 48 H 3.556899 5.129989 4.541118 4.415244 4.737988 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190261625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000103 0.000000438 0.000000066 2 9 0.000000318 0.000000873 0.000000569 3 9 -0.000000119 0.000000608 0.000000005 4 8 -0.000000049 -0.000000043 -0.000000041 5 7 0.000000607 -0.000000072 0.000000467 6 7 0.000000350 -0.000000286 0.000000188 7 7 0.000000836 -0.000000119 0.000000480 8 7 -0.000000299 0.000000034 -0.000000138 9 7 -0.000000483 -0.000001786 -0.000000992 10 6 0.000000578 -0.000000725 0.000000608 11 6 0.000000456 -0.000000188 0.000000704 12 6 0.000000391 0.000000114 0.000000416 13 6 0.000000030 0.000000413 0.000000064 14 6 -0.000000055 0.000000547 0.000000050 15 6 -0.000000350 0.000000653 -0.000000166 16 6 0.000000113 0.000000125 0.000000055 17 6 -0.000000085 -0.000000008 -0.000000009 18 6 -0.000000090 -0.000000186 -0.000000344 19 6 -0.000000344 -0.000001532 -0.000000777 20 6 -0.000000207 -0.000000542 -0.000000321 21 6 -0.000000145 -0.000000724 -0.000000385 22 6 -0.000000174 -0.000001056 -0.000000531 23 6 -0.000000379 -0.000001178 -0.000000697 24 6 -0.000000420 -0.000000993 -0.000000677 25 6 -0.000000339 -0.000000665 -0.000000509 26 6 0.000000001 0.000000537 0.000000201 27 6 -0.000000078 0.000000487 0.000000115 28 6 -0.000000047 0.000000632 0.000000229 29 6 0.000000062 0.000000989 0.000000297 30 6 0.000000172 0.000001037 0.000000469 31 6 0.000000204 0.000000772 0.000000499 32 1 0.000000689 -0.000000737 0.000000410 33 1 0.000000655 0.000000286 0.000000647 34 1 -0.000000122 -0.000000078 -0.000000081 35 1 -0.000000009 0.000000729 0.000000190 36 1 -0.000000073 -0.000000053 -0.000000070 37 1 -0.000000043 -0.000000622 -0.000000228 38 1 -0.000000145 -0.000001206 -0.000000503 39 1 -0.000000497 -0.000001115 -0.000000791 40 1 -0.000000397 -0.000000533 -0.000000509 41 1 -0.000000140 0.000000266 -0.000000087 42 1 0.000000069 0.000001126 0.000000391 43 1 0.000000257 0.000001261 0.000000624 44 1 0.000000440 0.000000393 0.000000469 45 1 0.000000319 -0.000000031 0.000000270 46 1 -0.000000498 0.000000489 -0.000000320 47 1 -0.000000484 0.000000806 -0.000000209 48 1 -0.000000371 0.000000863 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000530 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 0.000000049 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= 3.96D-11 DEPred=-6.32D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00264 0.00299 0.00394 0.00456 Eigenvalues --- 0.00799 0.00956 0.01263 0.01427 0.01633 Eigenvalues --- 0.01796 0.01921 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02228 0.02233 Eigenvalues --- 0.02251 0.02255 0.02276 0.02300 0.02416 Eigenvalues --- 0.02470 0.02494 0.03101 0.04592 0.04661 Eigenvalues --- 0.04896 0.05096 0.05477 0.05555 0.05584 Eigenvalues --- 0.05714 0.06029 0.06183 0.06658 0.07205 Eigenvalues --- 0.07392 0.08504 0.08634 0.09910 0.12589 Eigenvalues --- 0.15066 0.15528 0.15820 0.15913 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16022 0.16127 0.16166 0.16887 0.18485 Eigenvalues --- 0.19135 0.19252 0.20790 0.21972 0.22069 Eigenvalues --- 0.22313 0.22877 0.22995 0.23341 0.23756 Eigenvalues --- 0.23991 0.24516 0.24700 0.24829 0.24963 Eigenvalues --- 0.25070 0.25120 0.25814 0.26287 0.26405 Eigenvalues --- 0.27268 0.28502 0.29420 0.29622 0.30984 Eigenvalues --- 0.32166 0.33555 0.34443 0.34483 0.34527 Eigenvalues --- 0.34598 0.34682 0.34810 0.35080 0.35350 Eigenvalues --- 0.35416 0.35442 0.35476 0.35490 0.35583 Eigenvalues --- 0.35685 0.35957 0.35980 0.36399 0.36995 Eigenvalues --- 0.39551 0.40597 0.41311 0.41987 0.42343 Eigenvalues --- 0.42889 0.43954 0.45365 0.45771 0.46611 Eigenvalues --- 0.46794 0.46819 0.47140 0.47456 0.47587 Eigenvalues --- 0.47940 0.48445 0.49215 0.51140 0.51528 Eigenvalues --- 0.52276 0.53705 0.54088 0.56095 0.59250 Eigenvalues --- 0.64323 0.67587 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.18414741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10934430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 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0.00717 D84 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.347889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965197 7.978188 6.697040 2 9 0 -1.998401 10.815027 2.790367 3 9 0 2.386542 9.352730 -0.045692 4 8 0 1.084108 8.429519 4.475451 5 7 0 1.111873 11.211068 5.092800 6 7 0 2.119604 10.938344 5.949392 7 7 0 2.690761 12.639405 4.570859 8 7 0 -0.488451 7.380323 6.491850 9 7 0 3.765257 4.201903 11.975025 10 6 0 3.039167 11.819621 5.596156 11 6 0 1.470172 12.222803 4.280609 12 6 0 -0.110311 10.438754 5.112230 13 6 0 -0.053783 9.196370 4.180116 14 6 0 -1.351945 8.342815 4.378001 15 6 0 -1.367096 7.117276 3.454779 16 6 0 -1.474111 7.894579 5.808752 17 6 0 -2.183376 7.277747 8.053093 18 6 0 -0.863479 7.031235 7.771735 19 6 0 2.981015 4.684179 11.264255 20 6 0 0.124253 6.435523 8.682215 21 6 0 -0.110069 6.365495 10.063858 22 6 0 0.820345 5.789972 10.913496 23 6 0 2.016639 5.276163 10.391298 24 6 0 2.266328 5.347851 9.013784 25 6 0 1.326192 5.922765 8.172832 26 6 0 0.068955 9.647073 2.728422 27 6 0 1.185577 9.288440 1.971345 28 6 0 1.298761 9.714399 0.656571 29 6 0 0.333104 10.497237 0.042739 30 6 0 -0.785517 10.862258 0.785309 31 6 0 -0.896476 10.436315 2.099188 32 1 0 3.993474 11.875815 6.102721 33 1 0 0.819228 12.621146 3.514911 34 1 0 0.904852 7.986694 5.328334 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733572 7.069898 8.959583 37 1 0 -1.020115 6.779549 10.485430 38 1 0 0.631359 5.743185 11.980536 39 1 0 3.191576 4.950842 8.609997 40 1 0 1.514929 5.971666 7.106316 41 1 0 1.959756 8.677242 2.417922 42 1 0 0.455428 10.811352 -0.987688 43 1 0 -1.573385 11.472702 0.357948 44 1 0 -0.940703 11.088949 4.832304 45 1 0 -0.255099 10.114681 6.144212 46 1 0 -0.485807 6.497249 3.634460 47 1 0 -2.261061 6.515248 3.636678 48 1 0 -1.369380 7.424934 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794725 0.000000 5 N 5.444961 3.889969 5.610909 2.849370 0.000000 6 N 5.930995 5.191591 6.206969 3.088521 1.350426 7 N 7.631346 5.337297 5.675150 4.507058 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700831 13.150266 9.016923 10.175159 10 C 7.212554 5.853097 6.192084 4.070752 2.082825 11 C 6.597605 4.029101 5.271995 3.817854 1.345971 12 C 4.088567 3.016209 5.832486 2.422633 1.445885 13 C 4.036732 2.886692 4.882324 1.403596 2.500152 14 C 2.848416 3.008375 5.879224 2.439543 3.848144 15 C 3.715824 3.809640 5.598246 2.961783 5.058413 16 C 1.737637 4.232558 7.162776 2.933997 4.266029 17 C 1.714859 6.343725 9.527855 4.980216 5.923935 18 C 2.543405 6.357607 8.778619 4.076001 5.343194 19 C 8.189468 11.583983 12.250048 7.982085 9.175011 20 C 3.983144 7.641963 9.476519 4.753336 6.055173 21 C 4.699787 8.733144 10.833266 6.075899 7.048698 22 C 6.074300 9.959002 11.629704 6.963131 7.959508 23 C 6.765144 10.226129 11.210976 6.768346 8.007233 24 C 6.297208 9.317127 9.905938 5.611665 7.147321 25 C 4.981842 7.997380 8.968453 4.473595 6.123617 26 C 5.266991 2.375272 3.626783 2.359044 3.020603 27 C 6.424786 3.624773 2.348380 2.649262 3.666799 28 C 7.594935 4.078694 1.344339 4.034953 4.685625 29 C 7.842456 3.617508 2.352515 4.948576 5.159376 30 C 6.929461 2.343838 3.609875 4.799048 4.719771 31 C 5.609121 1.354765 4.068523 3.687353 3.687198 32 H 7.997988 6.928169 6.837483 4.794724 3.124972 33 H 6.782689 3.424333 5.081034 4.308426 2.136281 34 H 4.104961 4.782219 5.739479 0.977566 3.239587 35 H 2.844740 2.291905 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044062 6.847536 37 H 4.424023 8.743920 11.363587 6.577994 7.298232 38 H 6.770951 10.821202 12.678313 7.984213 8.807357 39 H 7.122505 9.756670 9.744005 5.799748 7.475712 40 H 4.925969 7.377605 7.958802 3.626031 5.627436 41 H 6.561607 4.513961 2.589947 2.249789 3.780761 42 H 8.875953 4.504996 2.596948 5.992850 6.128868 43 H 7.371083 2.555355 4.509793 5.768628 5.449578 44 H 4.153631 2.315873 6.154662 3.361514 2.072641 45 H 3.494975 3.844199 6.773017 2.723603 2.043562 46 H 4.209507 4.652273 5.472448 2.627844 5.186466 47 H 3.464363 4.390140 6.573535 3.944379 5.962189 48 H 4.611218 3.469283 4.882164 3.363073 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444742 6.438597 0.000000 9 N 9.186733 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740533 9.962269 0.000000 11 C 2.203732 1.321983 5.672337 11.349285 2.086855 12 C 2.433712 3.603048 3.376438 10.050685 3.472778 13 C 3.299761 4.420372 2.971713 10.014508 4.295690 14 C 4.610607 5.902656 2.477977 10.052247 5.731836 15 C 5.742886 6.943036 3.172541 10.365087 6.790633 16 C 4.711590 6.433654 1.304840 8.894366 5.985050 17 C 6.028363 8.039311 2.306679 7.760709 7.344393 18 C 5.242635 7.370875 1.378628 6.862795 6.549231 19 C 8.252538 10.400548 6.487083 1.163107 9.112917 20 C 5.632508 7.872634 2.462875 5.393381 6.856311 21 C 6.543029 8.796569 3.732598 4.832374 7.721758 22 C 7.268847 9.520621 4.877819 3.510173 8.339900 23 C 7.197321 9.410063 5.090055 2.592275 8.176539 24 C 6.376961 8.549063 4.252047 3.511258 7.359434 25 C 5.543395 7.742707 2.871081 4.833950 6.659313 26 C 4.030781 4.384346 4.428573 11.349546 4.665406 27 C 4.406751 4.500224 5.184424 11.515260 4.793946 28 C 5.494160 5.080844 6.533952 12.828820 5.644508 29 C 6.186656 5.536362 7.209795 13.920860 6.317587 30 C 5.925645 5.438119 6.691542 13.794187 6.220047 31 C 4.916589 4.881704 5.366661 12.575047 5.443492 32 H 2.100893 2.150984 6.359915 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293749 3.146768 34 H 3.251704 5.040928 1.913831 8.166092 4.395265 35 H 5.086417 6.134394 3.322203 10.948507 6.145307 36 H 6.897785 8.927692 3.350617 7.717062 8.197379 37 H 6.908622 9.115408 4.073362 5.635861 8.110801 38 H 8.098101 10.329680 5.836083 3.492405 9.136789 39 H 6.639135 8.699393 4.891986 3.494772 7.502438 40 H 5.135368 7.229790 2.524959 5.648040 6.229162 41 H 4.196357 4.568177 4.926724 10.706386 4.597917 42 H 7.135032 6.263859 8.282895 14.922188 7.144180 43 H 6.722199 6.106780 7.453147 14.707892 6.988191 44 H 3.261296 3.957246 4.088096 10.981617 4.117853 45 H 2.521030 4.186617 2.766228 9.226190 3.749583 46 H 5.645388 6.978073 2.990737 9.638733 6.678423 47 H 6.640983 7.930859 3.470232 10.544956 7.750376 48 H 6.088571 6.954196 4.179701 11.327545 6.994559 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389961 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899025 3.919039 2.563891 1.534443 0.000000 16 C 5.453214 2.969498 2.522785 1.504290 2.481298 17 C 7.213433 4.789387 4.818322 3.915602 4.672960 18 C 6.677295 4.387643 4.271200 3.671004 4.347085 19 C 10.386761 8.973229 8.930559 8.920799 9.263582 20 C 7.394474 5.368954 5.284209 4.933881 5.478595 21 C 8.381598 6.411712 6.529582 6.146627 6.769433 22 C 9.262763 7.492127 7.596450 7.344967 7.885372 23 C 9.267953 7.684062 7.631085 7.543968 7.934397 24 C 8.384615 6.840162 6.599876 6.599408 6.872785 25 C 7.406795 5.641363 5.344399 5.237347 5.562435 26 C 3.317692 2.518221 1.524997 2.537944 2.998286 27 C 3.744887 3.587159 2.534396 3.622874 3.664788 28 C 4.410797 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089183 4.354288 5.125956 5.094785 30 C 4.376795 4.399717 3.851666 4.424463 4.635644 31 C 3.681191 3.113918 2.564733 3.127808 3.615955 32 H 3.131700 4.459515 5.220740 6.635530 7.641401 33 H 1.081064 2.859774 3.596350 4.874734 5.922518 34 H 4.400220 2.662678 1.923721 2.474487 3.070480 35 H 4.910280 2.737406 2.169004 1.093445 2.154471 36 H 8.131217 5.747417 5.877623 4.951777 5.672069 37 H 8.621505 6.564206 6.821422 6.313050 7.047305 38 H 10.098412 8.352967 8.558063 8.275874 8.863999 39 H 8.636448 7.297534 6.941232 7.075228 7.214652 40 H 6.860273 5.154867 4.628415 4.613569 4.790847 41 H 4.034885 3.827192 2.725649 3.862786 3.817920 42 H 5.547689 6.137417 5.438167 6.176641 6.058325 43 H 5.021271 5.080634 4.701048 5.099614 5.348145 44 H 2.720719 1.091176 2.189482 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731681 4.177802 46 H 6.084844 4.226140 2.787407 2.170061 1.092424 47 H 6.849301 4.711356 3.515084 2.171647 1.093022 48 H 5.881812 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294215 6.764967 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127441 8.530597 7.905708 11.859851 8.748798 29 C 6.579268 8.992416 8.554669 12.912223 9.548910 30 C 5.875054 8.223345 7.968248 12.734352 9.098615 31 C 4.533757 6.861606 6.616151 11.494366 7.770744 32 H 6.769871 7.943529 7.060139 8.909890 7.156916 33 H 5.732499 7.626442 7.224899 11.301376 8.089867 34 H 2.428734 4.179003 3.163875 7.102972 3.776769 35 H 2.119329 4.264047 4.332964 9.803491 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829153 2.741832 2.729839 4.583250 2.163219 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783600 4.034810 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629899 9.876668 44 H 3.382599 5.142273 5.011114 9.887919 6.132725 45 H 2.554874 3.925591 3.539293 8.134963 4.485707 46 H 2.767096 4.797419 4.188654 8.574371 5.084861 47 H 2.690678 4.482427 4.395244 9.434623 5.581534 48 H 3.436327 5.707078 5.403613 10.242138 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034269 7.925752 6.715112 27 C 8.701212 9.609097 9.364008 8.142003 7.057336 28 C 10.084494 10.992476 10.722789 9.478710 8.418518 29 C 10.848527 11.856184 11.712668 10.522983 9.381388 30 C 10.332888 11.440588 11.459998 10.364856 9.134189 31 C 8.979197 10.110786 10.191786 9.149177 7.886796 32 H 7.930530 8.381515 8.115120 7.353342 6.843870 33 H 9.104146 10.069955 10.132486 9.232146 8.174445 34 H 5.107205 6.002230 5.849500 4.732827 3.539562 35 H 6.804351 8.074402 8.403555 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044853 8.668639 7.394878 6.411516 42 H 11.925691 12.922290 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326942 11.277442 10.014079 44 H 7.097192 8.255988 8.569526 7.792948 6.556478 45 H 5.425961 6.527308 6.827136 6.108576 4.918124 46 H 6.441715 7.429040 7.308087 6.150812 4.920385 47 H 6.779221 7.935563 8.090670 7.125541 5.813443 48 H 7.832418 8.935362 8.935482 7.822515 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635160 5.625572 6.449322 7.212639 7.220867 33 H 3.166477 3.691034 4.104782 4.099181 3.622101 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341460 9.145997 10.516511 11.167014 10.526913 38 H 10.057746 10.632962 12.018658 12.853052 12.391349 39 H 8.148514 8.179883 9.462094 10.598644 10.582431 40 H 5.896221 6.121878 7.460161 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743126 3.993493 4.933694 4.991257 4.056309 45 H 3.462845 4.491218 5.717422 6.141686 5.436732 46 H 3.324164 3.653796 4.733135 5.437921 5.221187 47 H 4.007772 4.726864 5.638079 5.958383 5.404076 48 H 2.666550 3.192120 3.927100 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481671 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026383 4.977346 0.000000 35 H 2.834331 7.123833 4.781312 3.478077 0.000000 36 H 7.859561 8.747093 8.548870 5.221552 5.207273 37 H 9.149660 8.385472 9.278770 5.635453 6.817832 38 H 11.045396 9.135736 10.909099 7.025661 8.942896 39 H 9.444216 7.408422 9.509022 5.021435 8.084456 40 H 7.128766 6.481463 7.589320 2.755677 5.630270 41 H 3.369568 5.286267 4.249537 3.171779 4.523270 42 H 3.390737 7.995295 4.866323 6.933455 6.065732 43 H 2.136404 8.009672 4.124310 6.557336 4.577998 44 H 2.810305 5.155504 2.679647 3.643639 2.559925 45 H 4.108167 4.599314 3.788109 2.557239 3.021666 46 H 4.247582 7.421943 6.262549 2.649828 3.062937 47 H 4.427271 8.598619 6.839955 3.879414 2.513092 48 H 3.063716 7.888866 5.746275 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807131 10.090436 7.331114 5.431303 42 H 11.095782 12.250106 13.924514 11.573574 9.489890 43 H 9.732361 11.175764 13.144307 11.547113 9.237941 44 H 6.033372 7.108802 9.063431 8.308011 6.114561 45 H 4.831132 5.527615 7.345642 6.680186 4.606866 46 H 5.808382 6.877570 8.454209 6.377341 4.041406 47 H 5.372543 6.965286 8.864656 7.544038 5.156740 48 H 6.703196 8.112408 9.924595 8.087616 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478642 5.991540 4.535132 0.000000 45 H 4.566952 7.200986 6.087936 1.772105 0.000000 46 H 3.494727 6.392313 6.055865 4.767125 4.408843 47 H 4.896415 6.871723 5.983253 4.908320 4.823642 48 H 3.556903 5.129988 4.541114 4.415242 4.737984 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188796307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000008 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000064 0.000000277 0.000000243 2 9 0.000000231 0.000000944 0.000000474 3 9 -0.000000165 0.000000582 0.000000062 4 8 -0.000000038 0.000000135 -0.000000237 5 7 0.000000131 -0.000000109 0.000000451 6 7 0.000000722 -0.000000569 0.000000623 7 7 0.000000614 -0.000000512 0.000000782 8 7 0.000000057 -0.000000104 -0.000000233 9 7 -0.000000404 -0.000001800 -0.000000925 10 6 0.000000598 -0.000000254 0.000000102 11 6 0.000000927 0.000000229 0.000000473 12 6 0.000000385 0.000000099 0.000000220 13 6 0.000000109 0.000000264 0.000000277 14 6 -0.000000136 0.000000298 0.000000039 15 6 -0.000000425 0.000000749 -0.000000117 16 6 -0.000000385 0.000000479 -0.000000086 17 6 -0.000000092 0.000000109 -0.000000291 18 6 -0.000000285 -0.000000249 0.000000133 19 6 -0.000000436 -0.000001521 -0.000000875 20 6 -0.000000217 -0.000000496 -0.000000468 21 6 -0.000000152 -0.000000754 -0.000000382 22 6 -0.000000230 -0.000001070 -0.000000499 23 6 -0.000000293 -0.000001199 -0.000000588 24 6 -0.000000374 -0.000000972 -0.000000683 25 6 -0.000000348 -0.000000641 -0.000000517 26 6 0.000000158 0.000000501 0.000000252 27 6 0.000000070 0.000000393 0.000000013 28 6 -0.000000154 0.000000792 0.000000046 29 6 0.000000134 0.000000905 0.000000433 30 6 0.000000209 0.000001020 0.000000509 31 6 0.000000012 0.000000987 0.000000195 32 1 0.000000592 -0.000000866 0.000000372 33 1 0.000000621 0.000000254 0.000000756 34 1 -0.000000135 -0.000000146 -0.000000023 35 1 0.000000053 0.000000725 0.000000264 36 1 -0.000000078 -0.000000055 -0.000000134 37 1 -0.000000051 -0.000000683 -0.000000237 38 1 -0.000000173 -0.000001231 -0.000000530 39 1 -0.000000480 -0.000001056 -0.000000784 40 1 -0.000000353 -0.000000495 -0.000000530 41 1 -0.000000147 0.000000203 -0.000000002 42 1 0.000000070 0.000001116 0.000000432 43 1 0.000000281 0.000001258 0.000000636 44 1 0.000000433 0.000000309 0.000000605 45 1 0.000000336 0.000000039 0.000000403 46 1 -0.000000426 0.000000469 -0.000000303 47 1 -0.000000457 0.000000789 -0.000000233 48 1 -0.000000372 0.000000855 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000076 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= -2.05D-11 DEPred=-1.35D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00257 0.00307 0.00402 0.00530 Eigenvalues --- 0.00804 0.00941 0.01240 0.01436 0.01633 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02139 0.02155 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02251 0.02254 0.02278 0.02300 0.02410 Eigenvalues --- 0.02470 0.02492 0.03100 0.04573 0.04662 Eigenvalues --- 0.04877 0.05088 0.05479 0.05557 0.05577 Eigenvalues --- 0.05797 0.06000 0.06157 0.06656 0.07213 Eigenvalues --- 0.07397 0.08491 0.08578 0.09876 0.12581 Eigenvalues --- 0.15124 0.15492 0.15793 0.15894 0.15949 Eigenvalues --- 0.15995 0.16001 0.16001 0.16011 0.16017 Eigenvalues --- 0.16022 0.16131 0.16170 0.16913 0.18490 Eigenvalues --- 0.19015 0.19270 0.20765 0.21933 0.22057 Eigenvalues --- 0.22161 0.22733 0.22990 0.23370 0.23749 Eigenvalues --- 0.23992 0.24528 0.24702 0.24823 0.24970 Eigenvalues --- 0.25069 0.25118 0.25818 0.26243 0.26432 Eigenvalues --- 0.27300 0.28520 0.29422 0.29631 0.30967 Eigenvalues --- 0.32156 0.33594 0.34438 0.34481 0.34525 Eigenvalues --- 0.34586 0.34685 0.34811 0.35063 0.35349 Eigenvalues --- 0.35416 0.35442 0.35476 0.35492 0.35582 Eigenvalues --- 0.35687 0.35956 0.35979 0.36411 0.37001 Eigenvalues --- 0.39522 0.40589 0.41293 0.41978 0.42339 Eigenvalues --- 0.42835 0.44017 0.45299 0.45491 0.46599 Eigenvalues --- 0.46798 0.46821 0.47092 0.47493 0.47613 Eigenvalues --- 0.47953 0.48529 0.49109 0.50918 0.51547 Eigenvalues --- 0.52384 0.53695 0.54088 0.56092 0.59190 Eigenvalues --- 0.64112 0.67552 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.63868343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06171774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 -0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92842 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 0.00000 0.00000 -0.00000 -0.00000 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3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.351889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978174 6.697037 2 9 0 -1.998393 10.815045 2.790375 3 9 0 2.386530 9.352713 -0.045697 4 8 0 1.084104 8.429508 4.475446 5 7 0 1.111887 11.211060 5.092796 6 7 0 2.119630 10.938326 5.949371 7 7 0 2.690774 12.639391 4.570839 8 7 0 -0.488456 7.380328 6.491854 9 7 0 3.765265 4.201935 11.975036 10 6 0 3.039191 11.819600 5.596125 11 6 0 1.470179 12.222797 4.280605 12 6 0 -0.110299 10.438748 5.112236 13 6 0 -0.053784 9.196367 4.180118 14 6 0 -1.351950 8.342820 4.378005 15 6 0 -1.367111 7.117283 3.454779 16 6 0 -1.474116 7.894580 5.808754 17 6 0 -2.183386 7.277732 8.053089 18 6 0 -0.863486 7.031230 7.771736 19 6 0 2.981020 4.684203 11.264264 20 6 0 0.124248 6.435523 8.682217 21 6 0 -0.110099 6.365446 10.063854 22 6 0 0.820318 5.789931 10.913494 23 6 0 2.016640 5.276178 10.391305 24 6 0 2.266354 5.347914 9.013798 25 6 0 1.326214 5.922819 8.172844 26 6 0 0.068954 9.647073 2.728424 27 6 0 1.185569 9.288431 1.971343 28 6 0 1.298754 9.714392 0.656569 29 6 0 0.333103 10.497240 0.042742 30 6 0 -0.785513 10.862270 0.785316 31 6 0 -0.896473 10.436324 2.099194 32 1 0 3.993507 11.875786 6.102676 33 1 0 0.819225 12.621148 3.514919 34 1 0 0.904848 7.986685 5.328331 35 1 0 -2.211280 8.976493 4.142139 36 1 0 -2.733584 7.069878 8.959576 37 1 0 -1.020168 6.779454 10.485420 38 1 0 0.631312 5.743106 11.980528 39 1 0 3.191623 4.950949 8.610017 40 1 0 1.514972 5.971756 7.106333 41 1 0 1.959744 8.677225 2.417918 42 1 0 0.455427 10.811356 -0.987684 43 1 0 -1.573376 11.472721 0.357957 44 1 0 -0.940693 11.088947 4.832322 45 1 0 -0.255077 10.114673 6.144219 46 1 0 -0.485823 6.497252 3.634456 47 1 0 -2.261078 6.515259 3.636681 48 1 0 -1.369398 7.424943 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923877 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640698 4.246415 4.794722 0.000000 5 N 5.444982 3.889963 5.610907 2.849372 0.000000 6 N 5.931025 5.191586 6.206951 3.088517 1.350426 7 N 7.631368 5.337282 5.675140 4.507062 2.192134 8 N 2.556132 5.270497 7.409144 2.763987 4.380978 9 N 9.349678 12.700825 13.150264 9.016920 10.175140 10 C 7.212582 5.853086 6.192063 4.070751 2.082826 11 C 6.597622 4.029087 5.271998 3.817861 1.345972 12 C 4.088583 3.016212 5.832487 2.422632 1.445885 13 C 4.036738 2.886695 4.882324 1.403595 2.500151 14 C 2.848416 3.008380 5.879223 2.439543 3.848145 15 C 3.715814 3.809645 5.598241 2.961782 5.058413 16 C 1.737637 4.232563 7.162775 2.933999 4.266034 17 C 1.714858 6.343733 9.527854 4.980221 5.923953 18 C 2.543405 6.357612 8.778618 4.076005 5.343201 19 C 8.189470 11.583979 12.250045 7.982083 9.174995 20 C 3.983144 7.641964 9.476518 4.753338 6.055174 21 C 4.699785 8.733160 10.833279 6.075917 7.048734 22 C 6.074298 9.959014 11.629716 6.963146 7.959534 23 C 6.765145 10.226127 11.210975 6.768345 8.007222 24 C 6.297211 9.317112 9.905922 5.611646 7.147274 25 C 4.981845 7.997365 8.968436 4.473573 6.123571 26 C 5.266996 2.375272 3.626783 2.359043 3.020600 27 C 6.424788 3.624773 2.348380 2.649260 3.666797 28 C 7.594937 4.078694 1.344339 4.034950 4.685621 29 C 7.842460 3.617508 2.352515 4.948574 5.159369 30 C 6.929468 2.343837 3.609875 4.799048 4.719763 31 C 5.609129 1.354765 4.068523 3.687353 3.687192 32 H 7.998020 6.928158 6.837452 4.794719 3.124972 33 H 6.782698 3.424316 5.081053 4.308436 2.136281 34 H 4.104967 4.782222 5.739476 0.977566 3.239588 35 H 2.844741 2.291911 6.230519 3.357058 4.115881 36 H 2.449027 7.254365 10.607631 6.044068 6.847556 37 H 4.424020 8.743949 11.363612 6.578026 7.298301 38 H 6.770948 10.821221 12.678333 7.984236 8.807402 39 H 7.122509 9.756645 9.743977 5.799714 7.475636 40 H 4.925975 7.377579 7.958770 3.625984 5.627354 41 H 6.561606 4.513962 2.589947 2.249785 3.780761 42 H 8.875956 4.504995 2.596948 5.992848 6.128861 43 H 7.371091 2.555354 4.509793 5.768628 5.449569 44 H 4.153640 2.315880 6.154672 3.361514 2.072642 45 H 3.495001 3.844209 6.773015 2.723598 2.043562 46 H 4.209498 4.652276 5.472440 2.627841 5.186465 47 H 3.464347 4.390148 6.573531 3.944378 5.962190 48 H 4.611209 3.469287 4.882161 3.363073 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186714 11.276849 7.632929 0.000000 10 C 1.321749 1.358184 5.740537 9.962254 0.000000 11 C 2.203732 1.321983 5.672335 11.349270 2.086854 12 C 2.433712 3.603048 3.376431 10.050664 3.472778 13 C 3.299758 4.420371 2.971710 10.014501 4.295686 14 C 4.610609 5.902655 2.477977 10.052248 5.731836 15 C 5.742884 6.943033 3.172546 10.365100 6.790630 16 C 4.711600 6.433660 1.304840 8.894367 5.985059 17 C 6.028392 8.039333 2.306679 7.760711 7.344422 18 C 5.242651 7.370888 1.378628 6.862796 6.549249 19 C 8.252523 10.400539 6.487083 1.163107 9.112907 20 C 5.632516 7.872641 2.462875 5.393383 6.856322 21 C 6.543080 8.796618 3.732603 4.832374 7.721815 22 C 7.268885 9.520661 4.877822 3.510173 8.339947 23 C 7.197312 9.410058 5.090056 2.592275 8.176535 24 C 6.376907 8.549015 4.252044 3.511258 7.359380 25 C 5.543343 7.742662 2.871077 4.833950 6.659264 26 C 4.030770 4.384336 4.428572 11.349541 4.665393 27 C 4.406737 4.500217 5.184423 11.515257 4.793931 28 C 5.494143 5.080832 6.533951 12.828817 5.644487 29 C 6.186639 5.536342 7.209795 13.920856 6.317564 30 C 5.925631 5.438099 6.691543 13.794182 6.220026 31 C 4.916579 4.881688 5.366662 12.575041 5.443476 32 H 2.100892 2.150984 6.359921 9.665645 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251702 5.040932 1.913832 8.166089 4.395266 35 H 5.086419 6.134390 3.322203 10.948506 6.145305 36 H 6.897819 8.927719 3.350617 7.717068 8.197414 37 H 6.908711 9.115494 4.073370 5.635860 8.110899 38 H 8.098164 10.329745 5.836087 3.492406 9.136863 39 H 6.639043 8.699308 4.891981 3.494773 7.502343 40 H 5.135269 7.229703 2.524951 5.648040 6.229065 41 H 4.196344 4.568177 4.926721 10.706383 4.597905 42 H 7.135014 6.263838 8.282896 14.922184 7.144154 43 H 6.722186 6.106756 7.453149 14.707887 6.988169 44 H 3.261297 3.957247 4.088083 10.981590 4.117855 45 H 2.521032 4.186617 2.766218 9.226161 3.749585 46 H 5.645384 6.978070 2.990744 9.638750 6.678418 47 H 6.640983 7.930857 3.470237 10.544972 7.750375 48 H 6.088567 6.954191 4.179706 11.327559 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389962 1.554204 0.000000 14 C 4.798763 2.544349 1.566186 0.000000 15 C 5.899024 3.919040 2.563891 1.534443 0.000000 16 C 5.453217 2.969499 2.522786 1.504290 2.481298 17 C 7.213448 4.789397 4.818326 3.915602 4.672954 18 C 6.677302 4.387643 4.271201 3.671005 4.347086 19 C 10.386748 8.973210 8.930553 8.920800 9.263594 20 C 7.394476 5.368947 5.284208 4.933881 5.478600 21 C 8.381636 6.411732 6.529597 6.146632 6.769432 22 C 9.262791 7.492138 7.596460 7.344971 7.885374 23 C 9.267945 7.684046 7.631080 7.543969 7.934408 24 C 8.384571 6.840121 6.599855 6.599406 6.872803 25 C 7.406752 5.641321 5.344378 5.237344 5.562453 26 C 3.317688 2.518223 1.524998 2.537945 2.998285 27 C 3.744889 3.587160 2.534395 3.622873 3.664785 28 C 4.410796 4.728963 3.809607 4.770380 4.656371 29 C 4.714867 5.089185 4.354289 5.125957 5.094785 30 C 4.376783 4.399719 3.851667 4.424465 4.635647 31 C 3.681180 3.113921 2.564735 3.127811 3.615958 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859774 3.596354 4.874732 5.922518 34 H 4.400224 2.662674 1.923720 2.474488 3.070481 35 H 4.910275 2.737407 2.169003 1.093445 2.154471 36 H 8.131235 5.747429 5.877627 4.951776 5.672061 37 H 8.621575 6.564252 6.821452 6.313059 7.047298 38 H 10.098461 8.352992 8.558082 8.275880 8.863997 39 H 8.636374 7.297472 6.941199 7.075223 7.214675 40 H 6.860194 5.154799 4.628374 4.613563 4.790874 41 H 4.034893 3.827192 2.725648 3.862783 3.817914 42 H 5.547680 6.137419 5.438167 6.176642 6.058325 43 H 5.021256 5.080637 4.701049 5.099617 5.348149 44 H 2.720719 1.091175 2.189483 2.813672 4.225349 45 H 3.300569 1.091317 2.177498 2.731686 4.177805 46 H 6.084844 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515083 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294211 6.764967 27 C 4.872625 7.237430 6.552720 10.525252 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992419 8.554671 12.912220 9.548911 30 C 5.875057 8.223350 7.968250 12.734349 9.098615 31 C 4.533760 6.861612 6.616154 11.494362 7.770745 32 H 6.769881 7.943564 7.060160 8.909881 7.156931 33 H 5.732498 7.626450 7.224901 11.301363 8.089865 34 H 2.428737 4.179008 3.163879 7.102970 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080574 2.215790 6.607551 2.940499 37 H 4.829159 2.741823 2.729839 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187178 5.883435 4.634026 2.675917 3.408514 40 H 3.783598 4.034819 2.687435 4.592982 2.152348 41 H 4.888937 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059096 9.631009 13.929496 10.619067 43 H 6.521053 8.785505 8.671500 13.629895 9.876670 44 H 3.382593 5.142274 5.011106 9.887894 6.132711 45 H 2.554879 3.925607 3.539293 8.134936 4.485696 46 H 2.767097 4.797414 4.188657 8.574388 5.084869 47 H 2.690676 4.482417 4.395244 9.434637 5.581538 48 H 3.436327 5.707072 5.403615 10.242150 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038015 9.079508 9.034266 7.925734 6.715094 27 C 8.701226 9.609108 9.364006 8.141986 7.057318 28 C 10.084509 10.992488 10.722788 9.478694 8.418501 29 C 10.848541 11.856196 11.712666 10.522968 9.381373 30 C 10.332903 11.440599 11.459996 10.364841 9.134174 31 C 8.979212 10.110797 10.191783 9.149161 7.886780 32 H 7.930596 8.381570 8.115119 7.353284 6.843819 33 H 9.104175 10.069977 10.132476 9.232106 8.174406 34 H 5.107222 6.002243 5.849499 4.732809 3.539541 35 H 6.804355 8.074405 8.403554 7.546447 6.171335 36 H 2.932291 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044864 8.668637 7.394860 6.411497 42 H 11.925705 12.922302 12.749783 11.539423 10.419757 43 H 11.064803 12.224697 12.326940 11.277427 10.014065 44 H 7.097202 8.255990 8.569504 7.792904 6.556434 45 H 5.425980 6.527315 6.827113 6.108526 4.918073 46 H 6.441716 7.429044 7.308102 6.150835 4.920408 47 H 6.779211 7.935559 8.090682 7.125568 5.813469 48 H 7.832418 8.935366 8.935493 7.822532 6.540331 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212610 7.220842 33 H 3.166481 3.691048 4.104796 4.099185 3.622095 34 H 3.196111 3.611469 4.996547 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058815 4.105755 36 H 7.302288 8.313672 9.601725 10.033011 9.219314 37 H 8.341488 9.146024 10.516538 11.167041 10.526941 38 H 10.057765 10.632982 12.018678 12.853071 12.391368 39 H 8.148484 8.179853 9.462065 10.598617 10.582404 40 H 5.896187 6.121843 7.460129 8.471785 8.316526 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743133 3.993501 4.933704 4.991268 4.056319 45 H 3.462846 4.491217 5.717422 6.141688 5.436737 46 H 3.324161 3.653790 4.733130 5.437918 5.221187 47 H 4.007772 4.726861 5.638078 5.958384 5.404080 48 H 2.666550 3.192118 3.927098 4.233655 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117909 4.162706 0.000000 34 H 4.435405 5.026383 4.977352 0.000000 35 H 2.834334 7.123832 4.781304 3.478078 0.000000 36 H 7.859566 8.747136 8.548880 5.221558 5.207273 37 H 9.149689 8.385582 9.278828 5.635483 6.817841 38 H 11.045415 9.135823 10.909139 7.025681 8.942900 39 H 9.444188 7.408315 9.508956 5.021404 8.084449 40 H 7.128736 6.481360 7.589251 2.755628 5.630262 41 H 3.369568 5.286249 4.249556 3.171775 4.523267 42 H 3.390737 7.995263 4.866327 6.933454 6.065734 43 H 2.136404 8.009647 4.124298 6.557336 4.578002 44 H 2.810314 5.155506 2.679646 3.643635 2.559923 45 H 4.108172 4.599316 3.788108 2.557231 3.021673 46 H 4.247582 7.421936 6.262551 2.649828 3.062937 47 H 4.427275 8.598617 6.839954 3.879415 2.513094 48 H 3.063719 7.888857 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312649 0.000000 38 H 4.712643 2.456979 0.000000 39 H 6.302391 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807157 10.090456 7.331081 5.431264 42 H 11.095785 12.250132 13.924533 11.573548 9.489862 43 H 9.732367 11.175791 13.144325 11.547087 9.237916 44 H 6.033374 7.108837 9.063446 8.307950 6.114496 45 H 4.831150 5.527665 7.345664 6.680116 4.606788 46 H 5.808376 6.877563 8.454208 6.377372 4.041442 47 H 5.372530 6.965263 8.864644 7.544076 5.156785 48 H 6.703188 8.112404 9.924595 8.087638 5.702790 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522736 0.000000 44 H 4.478648 5.991551 4.535142 0.000000 45 H 4.566948 7.200988 6.087942 1.772104 0.000000 46 H 3.494717 6.392310 6.055866 4.767122 4.408842 47 H 4.896409 6.871725 5.983260 4.908319 4.823647 48 H 3.556899 5.129989 4.541117 4.415244 4.737988 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190287878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000017 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000126 0.000000439 0.000000033 2 9 0.000000359 0.000000853 0.000000571 3 9 -0.000000099 0.000000608 -0.000000025 4 8 -0.000000026 -0.000000083 -0.000000116 5 7 0.000000525 -0.000000019 0.000000390 6 7 0.000000470 -0.000000310 0.000000280 7 7 0.000000804 -0.000000194 0.000000541 8 7 -0.000000396 0.000000097 -0.000000201 9 7 -0.000000530 -0.000001762 -0.000001035 10 6 0.000000590 -0.000000701 0.000000541 11 6 0.000000474 -0.000000118 0.000000716 12 6 0.000000335 0.000000011 0.000000373 13 6 0.000000049 0.000000569 0.000000006 14 6 -0.000000057 0.000000511 0.000000078 15 6 -0.000000318 0.000000636 -0.000000152 16 6 0.000000205 0.000000101 0.000000036 17 6 -0.000000100 0.000000019 -0.000000040 18 6 -0.000000069 -0.000000243 -0.000000263 19 6 -0.000000275 -0.000001571 -0.000000715 20 6 -0.000000187 -0.000000544 -0.000000296 21 6 -0.000000137 -0.000000726 -0.000000409 22 6 -0.000000092 -0.000001083 -0.000000575 23 6 -0.000000461 -0.000001134 -0.000000707 24 6 -0.000000470 -0.000000977 -0.000000675 25 6 -0.000000302 -0.000000696 -0.000000475 26 6 0.000000004 0.000000536 0.000000183 27 6 -0.000000093 0.000000494 0.000000119 28 6 -0.000000074 0.000000601 0.000000317 29 6 0.000000082 0.000001007 0.000000257 30 6 0.000000178 0.000001040 0.000000452 31 6 0.000000176 0.000000744 0.000000587 32 1 0.000000675 -0.000000742 0.000000405 33 1 0.000000642 0.000000286 0.000000655 34 1 -0.000000129 -0.000000106 0.000000019 35 1 -0.000000016 0.000000748 0.000000176 36 1 -0.000000059 -0.000000073 -0.000000033 37 1 -0.000000064 -0.000000608 -0.000000228 38 1 -0.000000144 -0.000001210 -0.000000505 39 1 -0.000000497 -0.000001111 -0.000000782 40 1 -0.000000408 -0.000000525 -0.000000523 41 1 -0.000000154 0.000000281 -0.000000107 42 1 0.000000070 0.000001127 0.000000384 43 1 0.000000243 0.000001270 0.000000623 44 1 0.000000462 0.000000394 0.000000438 45 1 0.000000327 -0.000000017 0.000000306 46 1 -0.000000519 0.000000502 -0.000000329 47 1 -0.000000496 0.000000802 -0.000000208 48 1 -0.000000370 0.000000874 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000057 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= 3.87D-11 DEPred=-2.35D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00301 0.00403 0.00473 Eigenvalues --- 0.00803 0.00950 0.01260 0.01428 0.01633 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02078 Eigenvalues --- 0.02128 0.02140 0.02155 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02251 0.02255 0.02277 0.02300 0.02417 Eigenvalues --- 0.02469 0.02495 0.03095 0.04599 0.04662 Eigenvalues --- 0.04893 0.05096 0.05478 0.05555 0.05583 Eigenvalues --- 0.05719 0.06028 0.06207 0.06656 0.07210 Eigenvalues --- 0.07395 0.08502 0.08642 0.09913 0.12588 Eigenvalues --- 0.15073 0.15524 0.15805 0.15912 0.15951 Eigenvalues --- 0.15996 0.16001 0.16001 0.16010 0.16017 Eigenvalues --- 0.16022 0.16131 0.16169 0.16893 0.18473 Eigenvalues --- 0.19121 0.19278 0.20851 0.21975 0.22071 Eigenvalues --- 0.22298 0.22883 0.23017 0.23350 0.23753 Eigenvalues --- 0.23988 0.24497 0.24702 0.24831 0.24966 Eigenvalues --- 0.25073 0.25127 0.25814 0.26298 0.26401 Eigenvalues --- 0.27269 0.28513 0.29423 0.29614 0.30986 Eigenvalues --- 0.32182 0.33572 0.34442 0.34483 0.34528 Eigenvalues --- 0.34598 0.34682 0.34811 0.35087 0.35352 Eigenvalues --- 0.35416 0.35442 0.35476 0.35490 0.35585 Eigenvalues --- 0.35685 0.35958 0.35982 0.36401 0.37007 Eigenvalues --- 0.39535 0.40613 0.41316 0.41963 0.42344 Eigenvalues --- 0.42900 0.43932 0.45366 0.45798 0.46625 Eigenvalues --- 0.46801 0.46862 0.47092 0.47474 0.47603 Eigenvalues --- 0.47945 0.48491 0.49217 0.51231 0.51556 Eigenvalues --- 0.52326 0.53697 0.54083 0.56093 0.59254 Eigenvalues --- 0.64321 0.67571 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.53594128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09499256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -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=-1.208935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998397 10.815032 2.790372 3 9 0 2.386538 9.352727 -0.045695 4 8 0 1.084108 8.429514 4.475449 5 7 0 1.111877 11.211065 5.092800 6 7 0 2.119615 10.938336 5.949382 7 7 0 2.690761 12.639405 4.570855 8 7 0 -0.488452 7.380323 6.491851 9 7 0 3.765257 4.201914 11.975031 10 6 0 3.039175 11.819614 5.596143 11 6 0 1.470170 12.222805 4.280612 12 6 0 -0.110307 10.438750 5.112233 13 6 0 -0.053782 9.196368 4.180116 14 6 0 -1.351945 8.342815 4.378001 15 6 0 -1.367099 7.117277 3.454777 16 6 0 -1.474112 7.894577 5.808751 17 6 0 -2.183379 7.277741 8.053090 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981015 4.684188 11.264260 20 6 0 0.124251 6.435523 8.682216 21 6 0 -0.110077 6.365486 10.063858 22 6 0 0.820338 5.789966 10.913497 23 6 0 2.016638 5.276168 10.391302 24 6 0 2.266333 5.347865 9.013789 25 6 0 1.326196 5.922776 8.172836 26 6 0 0.068956 9.647073 2.728422 27 6 0 1.185575 9.288438 1.971343 28 6 0 1.298758 9.714399 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862263 0.785313 31 6 0 -0.896475 10.436318 2.099191 32 1 0 3.993486 11.875805 6.102702 33 1 0 0.819220 12.621153 3.514922 34 1 0 0.904852 7.986690 5.328333 35 1 0 -2.211277 8.976485 4.142132 36 1 0 -2.733576 7.069890 8.959579 37 1 0 -1.020127 6.779530 10.485427 38 1 0 0.631348 5.743172 11.980535 39 1 0 3.191586 4.950865 8.610004 40 1 0 1.514938 5.971683 7.106321 41 1 0 1.959753 8.677237 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573383 11.472709 0.357953 44 1 0 -0.940700 11.088946 4.832311 45 1 0 -0.255091 10.114676 6.144215 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515251 3.636677 48 1 0 -1.369383 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246413 4.794725 0.000000 5 N 5.444968 3.889965 5.610910 2.849372 0.000000 6 N 5.931007 5.191587 6.206960 3.088518 1.350426 7 N 7.631353 5.337290 5.675151 4.507063 2.192134 8 N 2.556132 5.270494 7.409146 2.763987 4.380980 9 N 9.349677 12.700827 13.150269 9.016922 10.175153 10 C 7.212565 5.853091 6.192076 4.070752 2.082826 11 C 6.597609 4.029094 5.272002 3.817861 1.345972 12 C 4.088571 3.016208 5.832486 2.422633 1.445885 13 C 4.036734 2.886692 4.882324 1.403596 2.500152 14 C 2.848416 3.008376 5.879224 2.439543 3.848145 15 C 3.715821 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980218 5.923941 18 C 2.543405 6.357606 8.778620 4.076002 5.343196 19 C 8.189468 11.583980 12.250051 7.982085 9.175006 20 C 3.983144 7.641961 9.476521 4.753337 6.055173 21 C 4.699787 8.733144 10.833270 6.075903 7.048704 22 C 6.074299 9.959002 11.629709 6.963135 7.959511 23 C 6.765144 10.226126 11.210979 6.768347 8.007229 24 C 6.297209 9.317122 9.905938 5.611662 7.147310 25 C 4.981842 7.997376 8.968453 4.473591 6.123607 26 C 5.266992 2.375272 3.626783 2.359044 3.020602 27 C 6.424787 3.624773 2.348380 2.649262 3.666799 28 C 7.594935 4.078694 1.344339 4.034953 4.685624 29 C 7.842456 3.617508 2.352515 4.948576 5.159373 30 C 6.929461 2.343838 3.609875 4.799049 4.719768 31 C 5.609122 1.354765 4.068523 3.687353 3.687195 32 H 7.998001 6.928163 6.837469 4.794722 3.124972 33 H 6.782689 3.424326 5.081051 4.308436 2.136281 34 H 4.104963 4.782219 5.739479 0.977566 3.239588 35 H 2.844740 2.291905 6.230518 3.357058 4.115881 36 H 2.449028 7.254357 10.607633 6.044064 6.847542 37 H 4.424022 8.743922 11.363593 6.578001 7.298245 38 H 6.770950 10.821202 12.678319 7.984218 8.807364 39 H 7.122506 9.756664 9.744004 5.799742 7.475695 40 H 4.925970 7.377599 7.958799 3.626022 5.627420 41 H 6.561608 4.513961 2.589947 2.249789 3.780762 42 H 8.875952 4.504996 2.596948 5.992850 6.128866 43 H 7.371083 2.555355 4.509793 5.768628 5.449574 44 H 4.153632 2.315873 6.154666 3.361514 2.072641 45 H 3.494984 3.844201 6.773016 2.723601 2.043562 46 H 4.209504 4.652274 5.472446 2.627843 5.186467 47 H 3.464358 4.390142 6.573534 3.944379 5.962190 48 H 4.611215 3.469284 4.882162 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186727 11.276861 7.632928 0.000000 10 C 1.321749 1.358184 5.740535 9.962266 0.000000 11 C 2.203732 1.321983 5.672337 11.349282 2.086854 12 C 2.433712 3.603048 3.376435 10.050677 3.472778 13 C 3.299759 4.420373 2.971712 10.014506 4.295688 14 C 4.610607 5.902656 2.477977 10.052248 5.731835 15 C 5.742884 6.943037 3.172543 10.365093 6.790632 16 C 4.711594 6.433657 1.304840 8.894367 5.985054 17 C 6.028374 8.039318 2.306679 7.760709 7.344404 18 C 5.242642 7.370880 1.378628 6.862795 6.549239 19 C 8.252533 10.400548 6.487083 1.163107 9.112916 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543041 8.796580 3.732599 4.832374 7.721772 22 C 7.268855 9.520630 4.877819 3.510173 8.339912 23 C 7.197318 9.410063 5.090055 2.592275 8.176540 24 C 6.376949 8.549055 4.252047 3.511258 7.359424 25 C 5.543384 7.742700 2.871081 4.833950 6.659305 26 C 4.030775 4.384344 4.428572 11.349545 4.665400 27 C 4.406743 4.500225 5.184424 11.515261 4.793940 28 C 5.494151 5.080843 6.533953 12.828822 5.644499 29 C 6.186648 5.536357 7.209795 13.920861 6.317577 30 C 5.925638 5.438112 6.691541 13.794186 6.220038 31 C 4.916583 4.881698 5.366661 12.575045 5.443485 32 H 2.100892 2.150984 6.359919 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293745 3.146768 34 H 3.251702 5.040932 1.913832 8.166091 4.395266 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927700 3.350617 7.717063 8.197392 37 H 6.908643 9.115425 4.073363 5.635861 8.110824 38 H 8.098115 10.329693 5.836084 3.492405 9.136806 39 H 6.639114 8.699378 4.891985 3.494772 7.502419 40 H 5.135346 7.229776 2.524958 5.648040 6.229144 41 H 4.196350 4.568181 4.926725 10.706388 4.597912 42 H 7.135024 6.263854 8.282896 14.922189 7.144169 43 H 6.722192 6.106771 7.453147 14.707890 6.988181 44 H 3.261297 3.957245 4.088090 10.981607 4.117854 45 H 2.521032 4.186617 2.766223 9.226178 3.749585 46 H 5.645385 6.978075 2.990740 9.638740 6.678421 47 H 6.640982 7.930859 3.470234 10.544963 7.750376 48 H 6.088568 6.954196 4.179703 11.327551 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213437 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387642 4.271200 3.671004 4.347086 19 C 10.386758 8.973221 8.930557 8.920799 9.263587 20 C 7.394474 5.368950 5.284209 4.933881 5.478597 21 C 8.381605 6.411713 6.529584 6.146627 6.769434 22 C 9.262767 7.492126 7.596451 7.344968 7.885374 23 C 9.267951 7.684055 7.631083 7.543968 7.934402 24 C 8.384607 6.840151 6.599871 6.599408 6.872791 25 C 7.406788 5.641352 5.344395 5.237347 5.562441 26 C 3.317693 2.518222 1.524997 2.537944 2.998286 27 C 3.744893 3.587159 2.534396 3.622874 3.664787 28 C 4.410801 4.728962 3.809607 4.770380 4.656373 29 C 4.714876 5.089183 4.354288 5.125956 5.094785 30 C 4.376792 4.399717 3.851666 4.424463 4.635645 31 C 3.681188 3.113918 2.564733 3.127808 3.615956 32 H 3.131700 4.459515 5.220737 6.635529 7.641399 33 H 1.081064 2.859774 3.596355 4.874735 5.922521 34 H 4.400224 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131221 5.747420 5.877624 4.951777 5.672067 37 H 8.621517 6.564212 6.821427 6.313051 7.047305 38 H 10.098420 8.352968 8.558066 8.275875 8.864000 39 H 8.636435 7.297518 6.941225 7.075228 7.214660 40 H 6.860260 5.154852 4.628407 4.613569 4.790855 41 H 4.034894 3.827193 2.725649 3.862785 3.817918 42 H 5.547689 6.137418 5.438167 6.176640 6.058325 43 H 5.021266 5.080634 4.701048 5.099614 5.348146 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731683 4.177803 46 H 6.084848 4.226139 2.787407 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171647 1.093022 48 H 5.881813 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294215 6.764967 27 C 4.872626 7.237430 6.552721 10.525256 7.368944 28 C 6.127441 8.530598 7.905709 11.859853 8.748799 29 C 6.579267 8.992416 8.554670 12.912224 9.548911 30 C 5.875054 8.223345 7.968248 12.734352 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769875 7.943542 7.060148 8.909890 7.156923 33 H 5.732499 7.626442 7.224898 11.301373 8.089866 34 H 2.428735 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674964 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888940 7.132972 6.272426 9.759363 6.901867 42 H 7.643447 10.059093 9.631007 13.929500 10.619067 43 H 6.521049 8.785499 8.671496 13.629897 9.876667 44 H 3.382596 5.142271 5.011110 9.887909 6.132719 45 H 2.554875 3.925595 3.539292 8.134952 4.485701 46 H 2.767096 4.797418 4.188656 8.574378 5.084865 47 H 2.690677 4.482425 4.395245 9.434629 5.581537 48 H 3.436327 5.707076 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038002 9.079499 9.034268 7.925749 6.715109 27 C 8.701215 9.609100 9.364009 8.142002 7.057334 28 C 10.084498 10.992480 10.722791 9.478709 8.418516 29 C 10.848529 11.856187 11.712668 10.522982 9.381386 30 C 10.332890 11.440589 11.459998 10.364853 9.134187 31 C 8.979199 10.110787 10.191784 9.149173 7.886792 32 H 7.930548 8.381530 8.115123 7.353331 6.843862 33 H 9.104149 10.069957 10.132483 9.232139 8.174439 34 H 5.107209 6.002233 5.849500 4.732823 3.539558 35 H 6.804351 8.074402 8.403555 7.546450 6.171339 36 H 2.932296 4.252799 5.275585 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251592 9.044857 8.668641 7.394877 6.411515 42 H 11.925694 12.922293 12.749786 11.539437 10.419770 43 H 11.064790 12.224687 12.326940 11.277439 10.014076 44 H 7.097189 8.255983 8.569516 7.792935 6.556466 45 H 5.425961 6.527305 6.827126 6.108561 4.918109 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813451 48 H 7.832419 8.935365 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635153 5.625563 6.449310 7.212626 7.220855 33 H 3.166485 3.691048 4.104797 4.099190 3.622103 34 H 3.196112 3.611472 4.996550 5.879391 5.636071 35 H 2.765453 4.043296 5.001401 5.058812 4.105751 36 H 7.302286 8.313672 9.601725 10.033009 9.219309 37 H 8.341465 9.146003 10.516517 11.167019 10.526916 38 H 10.057749 10.632967 12.018663 12.853056 12.391352 39 H 8.148509 8.179880 9.462091 10.598641 10.582427 40 H 5.896215 6.121874 7.460157 8.471810 8.316550 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056311 45 H 3.462845 4.491218 5.717423 6.141687 5.436733 46 H 3.324163 3.653795 4.733134 5.437921 5.221188 47 H 4.007772 4.726862 5.638078 5.958382 5.404076 48 H 2.666550 3.192118 3.927098 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481662 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026383 4.977353 0.000000 35 H 2.834330 7.123832 4.781309 3.478078 0.000000 36 H 7.859561 8.747110 8.548870 5.221554 5.207273 37 H 9.149664 8.385500 9.278777 5.635460 6.817832 38 H 11.045398 9.135758 10.909103 7.025665 8.942896 39 H 9.444211 7.408401 9.509012 5.021429 8.084455 40 H 7.128760 6.481444 7.589310 2.755667 5.630269 41 H 3.369568 5.286259 4.249553 3.171779 4.523268 42 H 3.390737 7.995281 4.866332 6.933456 6.065731 43 H 2.136404 8.009660 4.124309 6.557336 4.577997 44 H 2.810307 5.155505 2.679643 3.643637 2.559923 45 H 4.108168 4.599316 3.788107 2.557236 3.021668 46 H 4.247582 7.421940 6.262555 2.649828 3.062937 47 H 4.427272 8.598618 6.839958 3.879415 2.513093 48 H 3.063717 7.888861 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210008 8.807138 10.090442 7.331110 5.431298 42 H 11.095782 12.250110 13.924517 11.573572 9.489886 43 H 9.732360 11.175766 13.144308 11.547109 9.237937 44 H 6.033371 7.108804 9.063429 8.307995 6.114545 45 H 4.831137 5.527621 7.345641 6.680167 4.606847 46 H 5.808381 6.877570 8.454211 6.377351 4.041417 47 H 5.372540 6.965282 8.864656 7.544050 5.156752 48 H 6.703194 8.112407 9.924597 8.087624 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535134 0.000000 45 H 4.566952 7.200987 6.087937 1.772105 0.000000 46 H 3.494724 6.392312 6.055865 4.767123 4.408843 47 H 4.896413 6.871723 5.983254 4.908319 4.823644 48 H 3.556901 5.129987 4.541115 4.415242 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188904612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2573. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2672 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000325 0.000000203 2 9 0.000000176 0.000000965 0.000000502 3 9 -0.000000180 0.000000591 0.000000076 4 8 -0.000000039 0.000000124 -0.000000168 5 7 0.000000613 -0.000000036 0.000000548 6 7 0.000000328 -0.000000429 0.000000236 7 7 0.000000740 -0.000000157 0.000000490 8 7 -0.000000097 -0.000000046 -0.000000261 9 7 -0.000000433 -0.000001778 -0.000000954 10 6 0.000000603 -0.000000612 0.000000528 11 6 0.000000479 -0.000000170 0.000000600 12 6 0.000000500 0.000000278 0.000000362 13 6 0.000000028 0.000000216 0.000000272 14 6 -0.000000171 0.000000375 0.000000045 15 6 -0.000000414 0.000000727 -0.000000119 16 6 -0.000000106 0.000000338 0.000000025 17 6 -0.000000125 0.000000054 -0.000000136 18 6 -0.000000206 -0.000000166 -0.000000143 19 6 -0.000000391 -0.000001553 -0.000000821 20 6 -0.000000210 -0.000000537 -0.000000380 21 6 -0.000000207 -0.000000720 -0.000000402 22 6 -0.000000309 -0.000001038 -0.000000479 23 6 -0.000000229 -0.000001238 -0.000000603 24 6 -0.000000347 -0.000000979 -0.000000720 25 6 -0.000000391 -0.000000605 -0.000000574 26 6 0.000000073 0.000000521 0.000000319 27 6 0.000000055 0.000000404 0.000000039 28 6 -0.000000100 0.000000784 -0.000000005 29 6 0.000000054 0.000000931 0.000000471 30 6 0.000000221 0.000001004 0.000000514 31 6 0.000000163 0.000000945 0.000000108 32 1 0.000000708 -0.000000796 0.000000397 33 1 0.000000685 0.000000268 0.000000727 34 1 -0.000000116 -0.000000119 -0.000000090 35 1 0.000000032 0.000000690 0.000000261 36 1 -0.000000079 -0.000000045 -0.000000142 37 1 -0.000000019 -0.000000685 -0.000000235 38 1 -0.000000170 -0.000001225 -0.000000487 39 1 -0.000000463 -0.000001081 -0.000000798 40 1 -0.000000360 -0.000000508 -0.000000500 41 1 -0.000000117 0.000000196 -0.000000003 42 1 0.000000070 0.000001110 0.000000438 43 1 0.000000297 0.000001241 0.000000643 44 1 0.000000422 0.000000305 0.000000585 45 1 0.000000325 0.000000013 0.000000296 46 1 -0.000000442 0.000000466 -0.000000309 47 1 -0.000000457 0.000000800 -0.000000230 48 1 -0.000000374 0.000000851 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000060 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= -5.82D-11 DEPred=-1.21D-11 R= 4.81D+00 Trust test= 4.81D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00208 0.00259 0.00308 0.00402 0.00522 Eigenvalues --- 0.00799 0.00944 0.01244 0.01436 0.01633 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02251 0.02255 0.02279 0.02299 0.02412 Eigenvalues --- 0.02469 0.02493 0.03105 0.04583 0.04664 Eigenvalues --- 0.04882 0.05091 0.05480 0.05555 0.05578 Eigenvalues --- 0.05796 0.05999 0.06171 0.06654 0.07221 Eigenvalues --- 0.07397 0.08494 0.08584 0.09877 0.12594 Eigenvalues --- 0.15110 0.15516 0.15801 0.15912 0.15950 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16017 Eigenvalues --- 0.16021 0.16129 0.16175 0.16916 0.18471 Eigenvalues --- 0.19063 0.19276 0.20820 0.21951 0.22069 Eigenvalues --- 0.22187 0.22743 0.23000 0.23367 0.23746 Eigenvalues --- 0.23989 0.24510 0.24706 0.24826 0.24971 Eigenvalues --- 0.25071 0.25124 0.25818 0.26250 0.26468 Eigenvalues --- 0.27306 0.28555 0.29422 0.29643 0.30973 Eigenvalues --- 0.32162 0.33594 0.34441 0.34483 0.34526 Eigenvalues --- 0.34584 0.34683 0.34812 0.35067 0.35349 Eigenvalues --- 0.35416 0.35442 0.35479 0.35493 0.35582 Eigenvalues --- 0.35689 0.35952 0.35980 0.36397 0.36983 Eigenvalues --- 0.39524 0.40600 0.41300 0.41983 0.42339 Eigenvalues --- 0.42838 0.44109 0.45348 0.45607 0.46601 Eigenvalues --- 0.46802 0.46868 0.47137 0.47484 0.47596 Eigenvalues --- 0.47947 0.48485 0.49143 0.51008 0.51537 Eigenvalues --- 0.52313 0.53695 0.54077 0.56093 0.59238 Eigenvalues --- 0.64264 0.67532 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.84284261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07845293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.188524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978175 6.697038 2 9 0 -1.998396 10.815042 2.790372 3 9 0 2.386532 9.352714 -0.045695 4 8 0 1.084103 8.429511 4.475447 5 7 0 1.111886 11.211060 5.092798 6 7 0 2.119622 10.938328 5.949380 7 7 0 2.690778 12.639386 4.570843 8 7 0 -0.488456 7.380329 6.491854 9 7 0 3.765267 4.201934 11.975032 10 6 0 3.039188 11.819599 5.596136 11 6 0 1.470184 12.222793 4.280604 12 6 0 -0.110302 10.438751 5.112235 13 6 0 -0.053786 9.196369 4.180118 14 6 0 -1.351952 8.342821 4.378005 15 6 0 -1.367112 7.117284 3.454780 16 6 0 -1.474117 7.894581 5.808755 17 6 0 -2.183385 7.277733 8.053089 18 6 0 -0.863485 7.031231 7.771736 19 6 0 2.981022 4.684202 11.264261 20 6 0 0.124249 6.435524 8.682216 21 6 0 -0.110096 6.365448 10.063853 22 6 0 0.820321 5.789932 10.913492 23 6 0 2.016642 5.276178 10.391303 24 6 0 2.266354 5.347913 9.013795 25 6 0 1.326214 5.922818 8.172842 26 6 0 0.068952 9.647074 2.728423 27 6 0 1.185570 9.288432 1.971344 28 6 0 1.298755 9.714391 0.656570 29 6 0 0.333103 10.497237 0.042741 30 6 0 -0.785514 10.862267 0.785313 31 6 0 -0.896475 10.436323 2.099191 32 1 0 3.993500 11.875785 6.102692 33 1 0 0.819235 12.621141 3.514912 34 1 0 0.904847 7.986688 5.328332 35 1 0 -2.211282 8.976494 4.142139 36 1 0 -2.733583 7.069878 8.959577 37 1 0 -1.020164 6.779457 10.485421 38 1 0 0.631316 5.743108 11.980527 39 1 0 3.191623 4.950946 8.610014 40 1 0 1.514970 5.971754 7.106331 41 1 0 1.959745 8.677227 2.417920 42 1 0 0.455428 10.811352 -0.987686 43 1 0 -1.573378 11.472716 0.357953 44 1 0 -0.940694 11.088951 4.832317 45 1 0 -0.255084 10.114677 6.144217 46 1 0 -0.485824 6.497253 3.634456 47 1 0 -2.261078 6.515259 3.636681 48 1 0 -1.369399 7.424944 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923879 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640697 4.246415 4.794721 0.000000 5 N 5.444980 3.889967 5.610907 2.849370 0.000000 6 N 5.931018 5.191590 6.206959 3.088518 1.350426 7 N 7.631366 5.337290 5.675139 4.507056 2.192134 8 N 2.556132 5.270498 7.409143 2.763986 4.380976 9 N 9.349678 12.700827 13.150259 9.016919 10.175139 10 C 7.212577 5.853093 6.192070 4.070749 2.082825 11 C 6.597622 4.029094 5.271993 3.817854 1.345972 12 C 4.088583 3.016213 5.832486 2.422632 1.445885 13 C 4.036738 2.886695 4.882324 1.403596 2.500151 14 C 2.848416 3.008380 5.879223 2.439543 3.848145 15 C 3.715815 3.809643 5.598242 2.961783 5.058413 16 C 1.737637 4.232564 7.162775 2.933998 4.266033 17 C 1.714858 6.343735 9.527853 4.980219 5.923951 18 C 2.543405 6.357613 8.778617 4.076003 5.343199 19 C 8.189470 11.583981 12.250042 7.982082 9.174994 20 C 3.983144 7.641966 9.476516 4.753337 6.055172 21 C 4.699785 8.733161 10.833276 6.075915 7.048730 22 C 6.074299 9.959015 11.629712 6.963144 7.959531 23 C 6.765145 10.226129 11.210971 6.768344 8.007220 24 C 6.297211 9.317113 9.905919 5.611646 7.147274 25 C 4.981845 7.997367 8.968434 4.473573 6.123571 26 C 5.266996 2.375272 3.626783 2.359043 3.020601 27 C 6.424788 3.624773 2.348380 2.649259 3.666797 28 C 7.594937 4.078694 1.344339 4.034950 4.685622 29 C 7.842461 3.617508 2.352515 4.948574 5.159372 30 C 6.929469 2.343837 3.609875 4.799047 4.719767 31 C 5.609130 1.354765 4.068523 3.687353 3.687195 32 H 7.998013 6.928164 6.837463 4.794719 3.124972 33 H 6.782703 3.424324 5.081039 4.308428 2.136281 34 H 4.104965 4.782222 5.739475 0.977566 3.239586 35 H 2.844741 2.291911 6.230521 3.357059 4.115882 36 H 2.449027 7.254367 10.607631 6.044066 6.847554 37 H 4.424020 8.743950 11.363609 6.578023 7.298296 38 H 6.770949 10.821222 12.678330 7.984234 8.807398 39 H 7.122509 9.756646 9.743973 5.799715 7.475637 40 H 4.925974 7.377580 7.958767 3.625984 5.627355 41 H 6.561606 4.513962 2.589947 2.249785 3.780760 42 H 8.875957 4.504995 2.596948 5.992848 6.128864 43 H 7.371093 2.555354 4.509793 5.768627 5.449574 44 H 4.153644 2.315880 6.154669 3.361514 2.072642 45 H 3.494998 3.844207 6.773015 2.723600 2.043562 46 H 4.209498 4.652274 5.472440 2.627843 5.186465 47 H 3.464347 4.390146 6.573532 3.944379 5.962190 48 H 4.611209 3.469284 4.882162 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444740 6.438594 0.000000 9 N 9.186710 11.276841 7.632929 0.000000 10 C 1.321749 1.358184 5.740531 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086855 12 C 2.433712 3.603048 3.376432 10.050668 3.472778 13 C 3.299760 4.420370 2.971710 10.014501 4.295687 14 C 4.610608 5.902654 2.477977 10.052248 5.731835 15 C 5.742885 6.943032 3.172546 10.365099 6.790630 16 C 4.711595 6.433658 1.304840 8.894367 5.985055 17 C 6.028384 8.039330 2.306679 7.760711 7.344415 18 C 5.242645 7.370883 1.378628 6.862796 6.549241 19 C 8.252519 10.400531 6.487083 1.163107 9.112898 20 C 5.632509 7.872635 2.462875 5.393383 6.856313 21 C 6.543071 8.796611 3.732603 4.832374 7.721804 22 C 7.268877 9.520653 4.877822 3.510173 8.339936 23 C 7.197307 9.410050 5.090056 2.592275 8.176527 24 C 6.376905 8.549008 4.252045 3.511258 7.359374 25 C 5.543340 7.742656 2.871077 4.833950 6.659258 26 C 4.030775 4.384338 4.428572 11.349541 4.665398 27 C 4.406743 4.500216 5.184421 11.515254 4.793936 28 C 5.494150 5.080833 6.533950 12.828814 5.644494 29 C 6.186647 5.536348 7.209794 13.920854 6.317573 30 C 5.925638 5.438106 6.691542 13.794182 6.220035 31 C 4.916584 4.881694 5.366662 12.575042 5.443483 32 H 2.100893 2.150984 6.359914 9.665633 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251701 5.040926 1.913831 8.166088 4.395262 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897810 8.927715 3.350617 7.717067 8.197406 37 H 6.908700 9.115486 4.073369 5.635860 8.110886 38 H 8.098154 10.329736 5.836087 3.492406 9.136851 39 H 6.639044 8.699302 4.891981 3.494773 7.502339 40 H 5.135270 7.229698 2.524952 5.648040 6.229062 41 H 4.196350 4.568172 4.926720 10.706380 4.597907 42 H 7.135022 6.263844 8.282895 14.922182 7.144164 43 H 6.722193 6.106766 7.453149 14.707887 6.988179 44 H 3.261296 3.957248 4.088087 10.981596 4.117854 45 H 2.521030 4.186617 2.766220 9.226167 3.749584 46 H 5.645385 6.978067 2.990744 9.638749 6.678418 47 H 6.640983 7.930856 3.470237 10.544971 7.750374 48 H 6.088569 6.954191 4.179706 11.327558 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544349 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969500 2.522786 1.504290 2.481298 17 C 7.213448 4.789398 4.818326 3.915602 4.672954 18 C 6.677300 4.387645 4.271201 3.671005 4.347086 19 C 10.386744 8.973213 8.930554 8.920800 9.263593 20 C 7.394472 5.368949 5.284208 4.933881 5.478599 21 C 8.381632 6.411734 6.529596 6.146632 6.769431 22 C 9.262787 7.492140 7.596460 7.344971 7.885374 23 C 9.267941 7.684049 7.631080 7.543969 7.934407 24 C 8.384567 6.840125 6.599856 6.599406 6.872802 25 C 7.406749 5.641325 5.344378 5.237344 5.562451 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622873 3.664785 28 C 4.410792 4.728963 3.809607 4.770381 4.656371 29 C 4.714868 5.089184 4.354289 5.125957 5.094785 30 C 4.376786 4.399719 3.851667 4.424466 4.635645 31 C 3.681183 3.113921 2.564735 3.127811 3.615956 32 H 3.131700 4.459514 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596350 4.874732 5.922515 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131234 5.747429 5.877627 4.951776 5.672061 37 H 8.621571 6.564252 6.821451 6.313059 7.047298 38 H 10.098457 8.352993 8.558081 8.275880 8.863997 39 H 8.636370 7.297477 6.941201 7.075223 7.214674 40 H 6.860191 5.154803 4.628375 4.613563 4.790873 41 H 4.034885 3.827191 2.725648 3.862783 3.817916 42 H 5.547681 6.137419 5.438167 6.176642 6.058325 43 H 5.021262 5.080637 4.701049 5.099617 5.348147 44 H 2.720720 1.091175 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731684 4.177804 46 H 6.084840 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294211 6.764966 27 C 4.872625 7.237430 6.552719 10.525250 7.368941 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579269 8.992419 8.554671 12.912218 9.548910 30 C 5.875057 8.223351 7.968251 12.734348 9.098615 31 C 4.533760 6.861613 6.616154 11.494363 7.770746 32 H 6.769876 7.943553 7.060150 8.909869 7.156920 33 H 5.732499 7.626453 7.224901 11.301360 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080574 2.215790 6.607551 2.940499 37 H 4.829159 2.741824 2.729839 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675918 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888937 7.132969 6.272422 9.759355 6.901862 42 H 7.643448 10.059096 9.631008 13.929494 10.619066 43 H 6.521054 8.785506 8.671500 13.629895 9.876670 44 H 3.382598 5.142279 5.011111 9.887900 6.132717 45 H 2.554878 3.925607 3.539295 8.134943 4.485700 46 H 2.767097 4.797414 4.188657 8.574386 5.084868 47 H 2.690677 4.482417 4.395244 9.434636 5.581538 48 H 3.436327 5.707072 5.403614 10.242149 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038014 9.079507 9.034265 7.925734 6.715094 27 C 8.701224 9.609106 9.364004 8.141984 7.057316 28 C 10.084507 10.992486 10.722786 9.478692 8.418499 29 C 10.848539 11.856194 11.712664 10.522966 9.381371 30 C 10.332903 11.440598 11.459996 10.364840 9.134174 31 C 8.979212 10.110798 10.191784 9.149161 7.886780 32 H 7.930582 8.381556 8.115107 7.353276 6.843811 33 H 9.104174 10.069975 10.132474 9.232103 8.174403 34 H 5.107220 6.002241 5.849498 4.732809 3.539541 35 H 6.804355 8.074405 8.403554 7.546447 6.171335 36 H 2.932291 4.252796 5.275589 5.288429 4.291462 37 H 1.085055 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044861 8.668634 7.394858 6.411495 42 H 11.925703 12.922300 12.749781 11.539421 10.419755 43 H 11.064804 12.224698 12.326940 11.277427 10.014065 44 H 7.097207 8.255996 8.569509 7.792910 6.556440 45 H 5.425983 6.527319 6.827119 6.108533 4.918079 46 H 6.441715 7.429043 7.308101 6.150834 4.920407 47 H 6.779211 7.935559 8.090681 7.125566 5.813468 48 H 7.832418 8.935365 8.935492 7.822531 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635151 5.625559 6.449304 7.212622 7.220853 33 H 3.166476 3.691037 4.104785 4.099179 3.622095 34 H 3.196111 3.611469 4.996547 5.879389 5.636070 35 H 2.765454 4.043298 5.001404 5.058816 4.105756 36 H 7.302289 8.313672 9.601725 10.033011 9.219315 37 H 8.341487 9.146022 10.516536 11.167040 10.526941 38 H 10.057764 10.632980 12.018676 12.853070 12.391368 39 H 8.148484 8.179851 9.462063 10.598615 10.582403 40 H 5.896187 6.121842 7.460128 8.471783 8.316526 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993498 4.933701 4.991265 4.056317 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324161 3.653790 4.733129 5.437917 5.221185 47 H 4.007772 4.726861 5.638078 5.958384 5.404079 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481661 0.000000 33 H 3.117909 4.162706 0.000000 34 H 4.435405 5.026379 4.977346 0.000000 35 H 2.834335 7.123832 4.781308 3.478078 0.000000 36 H 7.859568 8.747124 8.548884 5.221556 5.207273 37 H 9.149689 8.385565 9.278828 5.635480 6.817841 38 H 11.045415 9.135806 10.909138 7.025679 8.942900 39 H 9.444189 7.408310 9.508952 5.021405 8.084449 40 H 7.128736 6.481357 7.589248 2.755629 5.630262 41 H 3.369568 5.286254 4.249542 3.171774 4.523268 42 H 3.390737 7.995275 4.866321 6.933454 6.065736 43 H 2.136404 8.009658 4.124302 6.557336 4.578003 44 H 2.810312 5.155505 2.679648 3.643636 2.559925 45 H 4.108171 4.599315 3.788109 2.557233 3.021670 46 H 4.247581 7.421937 6.262546 2.649830 3.062937 47 H 4.427274 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888861 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312649 0.000000 38 H 4.712643 2.456980 0.000000 39 H 6.302391 4.959814 4.306164 0.000000 40 H 4.763465 4.300876 4.958922 2.472706 0.000000 41 H 8.210004 8.807154 10.090453 7.331079 5.431262 42 H 11.095785 12.250131 13.924531 11.573545 9.489860 43 H 9.732368 11.175792 13.144326 11.547087 9.237916 44 H 6.033380 7.108842 9.063452 8.307956 6.114501 45 H 4.831150 5.527666 7.345668 6.680124 4.606795 46 H 5.808376 6.877563 8.454208 6.377370 4.041440 47 H 5.372530 6.965264 8.864644 7.544074 5.156783 48 H 6.703189 8.112404 9.924595 8.087637 5.702789 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522736 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494718 6.392308 6.055863 4.767124 4.408843 47 H 4.896410 6.871724 5.983258 4.908321 4.823646 48 H 3.556901 5.129988 4.541115 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190995952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2672 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2849 1730. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000109 0.000000433 0.000000049 2 9 0.000000385 0.000000845 0.000000557 3 9 -0.000000099 0.000000602 -0.000000025 4 8 -0.000000080 -0.000000057 -0.000000073 5 7 0.000000404 -0.000000124 0.000000425 6 7 0.000000574 -0.000000341 0.000000362 7 7 0.000000761 -0.000000274 0.000000610 8 7 -0.000000285 0.000000002 -0.000000078 9 7 -0.000000487 -0.000001789 -0.000000993 10 6 0.000000584 -0.000000603 0.000000437 11 6 0.000000618 0.000000032 0.000000661 12 6 0.000000312 0.000000004 0.000000318 13 6 0.000000121 0.000000478 0.000000026 14 6 -0.000000024 0.000000513 0.000000058 15 6 -0.000000346 0.000000657 -0.000000166 16 6 0.000000017 0.000000200 -0.000000041 17 6 -0.000000042 0.000000016 -0.000000118 18 6 -0.000000066 -0.000000262 -0.000000153 19 6 -0.000000286 -0.000001562 -0.000000734 20 6 -0.000000219 -0.000000511 -0.000000364 21 6 -0.000000102 -0.000000743 -0.000000414 22 6 -0.000000123 -0.000001073 -0.000000556 23 6 -0.000000485 -0.000001118 -0.000000726 24 6 -0.000000474 -0.000000969 -0.000000703 25 6 -0.000000308 -0.000000704 -0.000000442 26 6 0.000000066 0.000000534 0.000000118 27 6 -0.000000098 0.000000488 0.000000114 28 6 -0.000000059 0.000000594 0.000000336 29 6 0.000000133 0.000000996 0.000000220 30 6 0.000000136 0.000001064 0.000000468 31 6 0.000000099 0.000000755 0.000000639 32 1 0.000000620 -0.000000767 0.000000373 33 1 0.000000643 0.000000279 0.000000675 34 1 -0.000000129 -0.000000090 -0.000000032 35 1 0.000000001 0.000000763 0.000000179 36 1 -0.000000070 -0.000000072 -0.000000035 37 1 -0.000000072 -0.000000606 -0.000000222 38 1 -0.000000139 -0.000001209 -0.000000521 39 1 -0.000000504 -0.000001107 -0.000000773 40 1 -0.000000398 -0.000000525 -0.000000531 41 1 -0.000000180 0.000000290 -0.000000110 42 1 0.000000073 0.000001131 0.000000368 43 1 0.000000230 0.000001281 0.000000616 44 1 0.000000435 0.000000383 0.000000457 45 1 0.000000322 0.000000000 0.000000348 46 1 -0.000000494 0.000000497 -0.000000318 47 1 -0.000000490 0.000000800 -0.000000208 48 1 -0.000000368 0.000000869 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000053 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= 5.05D-11 DEPred=-1.19D-11 R=-4.25D+00 Trust test=-4.25D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00210 0.00266 0.00301 0.00403 0.00478 Eigenvalues --- 0.00805 0.00949 0.01261 0.01431 0.01633 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02076 Eigenvalues --- 0.02128 0.02141 0.02155 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02252 0.02255 0.02278 0.02300 0.02417 Eigenvalues --- 0.02469 0.02496 0.03098 0.04599 0.04663 Eigenvalues --- 0.04892 0.05099 0.05477 0.05556 0.05583 Eigenvalues --- 0.05722 0.06033 0.06231 0.06653 0.07216 Eigenvalues --- 0.07395 0.08503 0.08648 0.09911 0.12592 Eigenvalues --- 0.15087 0.15521 0.15829 0.15918 0.15950 Eigenvalues --- 0.15997 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16021 0.16126 0.16171 0.16901 0.18471 Eigenvalues --- 0.19133 0.19279 0.20845 0.21983 0.22074 Eigenvalues --- 0.22278 0.22867 0.23022 0.23355 0.23759 Eigenvalues --- 0.23986 0.24496 0.24697 0.24830 0.24966 Eigenvalues --- 0.25075 0.25131 0.25814 0.26333 0.26401 Eigenvalues --- 0.27274 0.28541 0.29421 0.29624 0.30982 Eigenvalues --- 0.32198 0.33574 0.34440 0.34481 0.34526 Eigenvalues --- 0.34596 0.34683 0.34810 0.35091 0.35352 Eigenvalues --- 0.35416 0.35443 0.35479 0.35491 0.35586 Eigenvalues --- 0.35685 0.35956 0.35983 0.36401 0.37017 Eigenvalues --- 0.39540 0.40654 0.41315 0.41973 0.42342 Eigenvalues --- 0.42917 0.43972 0.45366 0.45744 0.46624 Eigenvalues --- 0.46800 0.46846 0.47137 0.47444 0.47577 Eigenvalues --- 0.47940 0.48468 0.49205 0.51255 0.51561 Eigenvalues --- 0.52290 0.53688 0.54070 0.56086 0.59231 Eigenvalues --- 0.64262 0.67554 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.08940401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09727804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 -0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 -0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 -0.00000 0.00000 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0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.080271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978180 6.697036 2 9 0 -1.998397 10.815033 2.790373 3 9 0 2.386538 9.352728 -0.045695 4 8 0 1.084108 8.429513 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119617 10.938333 5.949380 7 7 0 2.690761 12.639405 4.570855 8 7 0 -0.488452 7.380323 6.491851 9 7 0 3.765258 4.201917 11.975032 10 6 0 3.039176 11.819612 5.596141 11 6 0 1.470169 12.222806 4.280614 12 6 0 -0.110306 10.438749 5.112233 13 6 0 -0.053782 9.196367 4.180116 14 6 0 -1.351945 8.342815 4.378001 15 6 0 -1.367100 7.117277 3.454777 16 6 0 -1.474112 7.894577 5.808751 17 6 0 -2.183379 7.277740 8.053089 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981016 4.684189 11.264261 20 6 0 0.124251 6.435523 8.682216 21 6 0 -0.110077 6.365486 10.063858 22 6 0 0.820338 5.789967 10.913497 23 6 0 2.016638 5.276170 10.391302 24 6 0 2.266333 5.347866 9.013789 25 6 0 1.326196 5.922776 8.172836 26 6 0 0.068956 9.647073 2.728422 27 6 0 1.185575 9.288438 1.971343 28 6 0 1.298758 9.714399 0.656569 29 6 0 0.333103 10.497241 0.042741 30 6 0 -0.785516 10.862264 0.785314 31 6 0 -0.896475 10.436318 2.099191 32 1 0 3.993488 11.875802 6.102698 33 1 0 0.819217 12.621155 3.514925 34 1 0 0.904852 7.986689 5.328332 35 1 0 -2.211277 8.976484 4.142132 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020128 6.779531 10.485427 38 1 0 0.631348 5.743173 11.980535 39 1 0 3.191586 4.950866 8.610005 40 1 0 1.514938 5.971682 7.106321 41 1 0 1.959753 8.677237 2.417918 42 1 0 0.455427 10.811358 -0.987685 43 1 0 -1.573383 11.472711 0.357954 44 1 0 -0.940699 11.088945 4.832312 45 1 0 -0.255090 10.114674 6.144215 46 1 0 -0.485811 6.497248 3.634457 47 1 0 -2.261065 6.515250 3.636676 48 1 0 -1.369383 7.424937 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246413 4.794725 0.000000 5 N 5.444968 3.889964 5.610909 2.849373 0.000000 6 N 5.931008 5.191586 6.206957 3.088517 1.350426 7 N 7.631353 5.337289 5.675151 4.507064 2.192134 8 N 2.556132 5.270494 7.409147 2.763987 4.380980 9 N 9.349677 12.700826 13.150271 9.016922 10.175151 10 C 7.212566 5.853090 6.192074 4.070752 2.082825 11 C 6.597609 4.029093 5.272004 3.817863 1.345972 12 C 4.088572 3.016209 5.832487 2.422633 1.445885 13 C 4.036734 2.886692 4.882325 1.403596 2.500152 14 C 2.848416 3.008376 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980218 5.923941 18 C 2.543405 6.357606 8.778621 4.076003 5.343196 19 C 8.189469 11.583979 12.250052 7.982085 9.175004 20 C 3.983144 7.641960 9.476522 4.753337 6.055172 21 C 4.699786 8.733144 10.833271 6.075903 7.048703 22 C 6.074299 9.959001 11.629709 6.963135 7.959510 23 C 6.765144 10.226126 11.210980 6.768347 8.007228 24 C 6.297209 9.317122 9.905939 5.611662 7.147309 25 C 4.981842 7.997375 8.968453 4.473591 6.123606 26 C 5.266992 2.375272 3.626783 2.359044 3.020602 27 C 6.424787 3.624773 2.348380 2.649262 3.666799 28 C 7.594935 4.078694 1.344339 4.034953 4.685624 29 C 7.842456 3.617508 2.352515 4.948576 5.159373 30 C 6.929461 2.343838 3.609875 4.799049 4.719767 31 C 5.609122 1.354765 4.068523 3.687353 3.687194 32 H 7.998002 6.928161 6.837465 4.794721 3.124972 33 H 6.782688 3.424325 5.081056 4.308438 2.136281 34 H 4.104964 4.782219 5.739479 0.977566 3.239588 35 H 2.844740 2.291905 6.230518 3.357058 4.115881 36 H 2.449028 7.254357 10.607633 6.044064 6.847542 37 H 4.424022 8.743921 11.363593 6.578001 7.298244 38 H 6.770950 10.821201 12.678320 7.984218 8.807363 39 H 7.122506 9.756664 9.744005 5.799742 7.475694 40 H 4.925970 7.377599 7.958800 3.626022 5.627419 41 H 6.561608 4.513961 2.589947 2.249789 3.780763 42 H 8.875952 4.504996 2.596948 5.992850 6.128866 43 H 7.371083 2.555355 4.509793 5.768628 5.449573 44 H 4.153632 2.315873 6.154666 3.361514 2.072641 45 H 3.494984 3.844201 6.773016 2.723601 2.043562 46 H 4.209504 4.652274 5.472446 2.627842 5.186466 47 H 3.464358 4.390143 6.573534 3.944378 5.962190 48 H 4.611215 3.469285 4.882162 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438600 0.000000 9 N 9.186726 11.276861 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962265 0.000000 11 C 2.203732 1.321983 5.672337 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050675 3.472778 13 C 3.299758 4.420373 2.971712 10.014505 4.295688 14 C 4.610606 5.902656 2.477977 10.052248 5.731835 15 C 5.742883 6.943037 3.172543 10.365094 6.790631 16 C 4.711594 6.433657 1.304840 8.894367 5.985055 17 C 6.028376 8.039319 2.306679 7.760709 7.344405 18 C 5.242642 7.370880 1.378628 6.862795 6.549239 19 C 8.252532 10.400547 6.487083 1.163107 9.112915 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543041 8.796580 3.732599 4.832374 7.721773 22 C 7.268855 9.520629 4.877819 3.510173 8.339912 23 C 7.197317 9.410063 5.090055 2.592275 8.176539 24 C 6.376948 8.549055 4.252047 3.511258 7.359423 25 C 5.543383 7.742701 2.871081 4.833950 6.659305 26 C 4.030773 4.384344 4.428573 11.349545 4.665399 27 C 4.406741 4.500225 5.184425 11.515262 4.793938 28 C 5.494148 5.080843 6.533953 12.828823 5.644497 29 C 6.186645 5.536356 7.209795 13.920861 6.317575 30 C 5.925636 5.438111 6.691542 13.794186 6.220036 31 C 4.916582 4.881697 5.366661 12.575044 5.443483 32 H 2.100892 2.150984 6.359919 9.665657 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251701 5.040933 1.913832 8.166091 4.395266 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927700 3.350617 7.717063 8.197393 37 H 6.908644 9.115425 4.073363 5.635861 8.110825 38 H 8.098115 10.329693 5.836083 3.492405 9.136807 39 H 6.639112 8.699379 4.891985 3.494772 7.502418 40 H 5.135345 7.229777 2.524958 5.648040 6.229144 41 H 4.196348 4.568182 4.926725 10.706389 4.597910 42 H 7.135021 6.263853 8.282896 14.922189 7.144166 43 H 6.722191 6.106769 7.453147 14.707890 6.988179 44 H 3.261297 3.957245 4.088089 10.981605 4.117854 45 H 2.521033 4.186617 2.766222 9.226176 3.749585 46 H 5.645384 6.978075 2.990740 9.638741 6.678420 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088566 6.954196 4.179703 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522786 1.504290 2.481298 17 C 7.213436 4.789388 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271200 3.671004 4.347086 19 C 10.386757 8.973219 8.930557 8.920800 9.263588 20 C 7.394474 5.368949 5.284208 4.933881 5.478598 21 C 8.381604 6.411712 6.529584 6.146627 6.769434 22 C 9.262766 7.492124 7.596451 7.344968 7.885375 23 C 9.267950 7.684054 7.631083 7.543968 7.934402 24 C 8.384607 6.840149 6.599871 6.599409 6.872792 25 C 7.406788 5.641351 5.344395 5.237347 5.562442 26 C 3.317694 2.518222 1.524997 2.537944 2.998286 27 C 3.744895 3.587160 2.534396 3.622874 3.664787 28 C 4.410803 4.728962 3.809607 4.770380 4.656373 29 C 4.714876 5.089183 4.354289 5.125956 5.094785 30 C 4.376792 4.399717 3.851666 4.424463 4.635645 31 C 3.681188 3.113919 2.564734 3.127808 3.615956 32 H 3.131700 4.459515 5.220737 6.635529 7.641397 33 H 1.081064 2.859774 3.596357 4.874735 5.922523 34 H 4.400225 2.662676 1.923720 2.474487 3.070480 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131220 5.747419 5.877624 4.951777 5.672067 37 H 8.621515 6.564211 6.821427 6.313051 7.047305 38 H 10.098418 8.352966 8.558065 8.275875 8.864001 39 H 8.636435 7.297517 6.941225 7.075228 7.214660 40 H 6.860260 5.154851 4.628407 4.613569 4.790856 41 H 4.034896 3.827193 2.725649 3.862785 3.817918 42 H 5.547690 6.137418 5.438167 6.176641 6.058325 43 H 5.021265 5.080634 4.701048 5.099614 5.348146 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731683 4.177803 46 H 6.084849 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294215 6.764967 27 C 4.872626 7.237430 6.552721 10.525257 7.368945 28 C 6.127441 8.530598 7.905710 11.859853 8.748800 29 C 6.579268 8.992416 8.554670 12.912224 9.548911 30 C 5.875054 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769876 7.943544 7.060149 8.909889 7.156924 33 H 5.732499 7.626441 7.224898 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888940 7.132972 6.272427 9.759364 6.901868 42 H 7.643447 10.059093 9.631008 13.929500 10.619068 43 H 6.521049 8.785498 8.671496 13.629897 9.876667 44 H 3.382595 5.142270 5.011108 9.887907 6.132717 45 H 2.554875 3.925595 3.539291 8.134950 4.485700 46 H 2.767096 4.797418 4.188656 8.574379 5.084865 47 H 2.690678 4.482425 4.395246 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242143 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038002 9.079498 9.034268 7.925749 6.715109 27 C 8.701215 9.609100 9.364010 8.142002 7.057335 28 C 10.084498 10.992480 10.722792 9.478710 8.418517 29 C 10.848529 11.856187 11.712669 10.522982 9.381387 30 C 10.332890 11.440588 11.459998 10.364854 9.134187 31 C 8.979198 10.110787 10.191784 9.149173 7.886792 32 H 7.930550 8.381531 8.115123 7.353331 6.843862 33 H 9.104147 10.069955 10.132482 9.232139 8.174439 34 H 5.107209 6.002233 5.849500 4.732823 3.539558 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932296 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251592 9.044858 8.668642 7.394878 6.411516 42 H 11.925694 12.922293 12.749786 11.539438 10.419771 43 H 11.064790 12.224686 12.326940 11.277439 10.014076 44 H 7.097187 8.255981 8.569514 7.792933 6.556464 45 H 5.425959 6.527303 6.827124 6.108559 4.918107 46 H 6.441718 7.429044 7.308095 6.150821 4.920394 47 H 6.779221 7.935566 8.090676 7.125551 5.813451 48 H 7.832419 8.935365 8.935487 7.822522 6.540322 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635151 5.625560 6.449306 7.212623 7.220853 33 H 3.166487 3.691053 4.104801 4.099193 3.622105 34 H 3.196112 3.611472 4.996550 5.879391 5.636071 35 H 2.765452 4.043296 5.001401 5.058812 4.105751 36 H 7.302286 8.313672 9.601725 10.033009 9.219309 37 H 8.341464 9.146003 10.516517 11.167018 10.526916 38 H 10.057749 10.632967 12.018664 12.853056 12.391351 39 H 8.148509 8.179880 9.462092 10.598642 10.582427 40 H 5.896216 6.121874 7.460158 8.471811 8.316551 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324163 3.653795 4.733134 5.437921 5.221188 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192118 3.927099 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481660 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026382 4.977354 0.000000 35 H 2.834330 7.123832 4.781308 3.478078 0.000000 36 H 7.859561 8.747112 8.548868 5.221555 5.207273 37 H 9.149663 8.385502 9.278775 5.635460 6.817832 38 H 11.045398 9.135759 10.909101 7.025665 8.942896 39 H 9.444211 7.408399 9.509012 5.021429 8.084455 40 H 7.128761 6.481443 7.589311 2.755667 5.630269 41 H 3.369568 5.286256 4.249558 3.171779 4.523268 42 H 3.390737 7.995277 4.866335 6.933456 6.065731 43 H 2.136404 8.009658 4.124309 6.557336 4.577997 44 H 2.810307 5.155505 2.679642 3.643637 2.559923 45 H 4.108168 4.599317 3.788106 2.557235 3.021669 46 H 4.247582 7.421939 6.262557 2.649828 3.062937 47 H 4.427272 8.598617 6.839959 3.879415 2.513093 48 H 3.063718 7.888860 5.746282 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210008 8.807138 10.090443 7.331111 5.431299 42 H 11.095782 12.250110 13.924517 11.573573 9.489887 43 H 9.732360 11.175766 13.144308 11.547109 9.237938 44 H 6.033370 7.108802 9.063426 8.307994 6.114544 45 H 4.831137 5.527620 7.345639 6.680165 4.606846 46 H 5.808381 6.877570 8.454212 6.377352 4.041418 47 H 5.372540 6.965283 8.864657 7.544051 5.156753 48 H 6.703194 8.112407 9.924597 8.087625 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991543 4.535134 0.000000 45 H 4.566951 7.200987 6.087937 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767123 4.408842 47 H 4.896413 6.871723 5.983255 4.908319 4.823644 48 H 3.556900 5.129988 4.541115 4.415242 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189050425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000017 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000328 0.000000165 2 9 0.000000208 0.000000954 0.000000472 3 9 -0.000000154 0.000000593 0.000000044 4 8 -0.000000038 0.000000120 -0.000000189 5 7 0.000000439 -0.000000040 0.000000463 6 7 0.000000465 -0.000000470 0.000000378 7 7 0.000000697 -0.000000324 0.000000622 8 7 -0.000000086 -0.000000009 -0.000000304 9 7 -0.000000436 -0.000001783 -0.000000957 10 6 0.000000625 -0.000000445 0.000000374 11 6 0.000000647 -0.000000023 0.000000546 12 6 0.000000404 0.000000206 0.000000359 13 6 0.000000002 0.000000265 0.000000178 14 6 -0.000000160 0.000000405 0.000000062 15 6 -0.000000411 0.000000714 -0.000000130 16 6 -0.000000181 0.000000331 -0.000000008 17 6 -0.000000162 0.000000066 -0.000000108 18 6 -0.000000191 -0.000000196 -0.000000120 19 6 -0.000000431 -0.000001522 -0.000000852 20 6 -0.000000198 -0.000000537 -0.000000409 21 6 -0.000000190 -0.000000732 -0.000000341 22 6 -0.000000258 -0.000001053 -0.000000485 23 6 -0.000000243 -0.000001233 -0.000000622 24 6 -0.000000358 -0.000000988 -0.000000673 25 6 -0.000000349 -0.000000628 -0.000000560 26 6 0.000000145 0.000000510 0.000000246 27 6 -0.000000076 0.000000452 0.000000131 28 6 -0.000000070 0.000000725 0.000000088 29 6 0.000000079 0.000000937 0.000000398 30 6 0.000000157 0.000001032 0.000000536 31 6 0.000000211 0.000000866 0.000000269 32 1 0.000000663 -0.000000812 0.000000406 33 1 0.000000661 0.000000252 0.000000723 34 1 -0.000000102 -0.000000125 -0.000000073 35 1 0.000000039 0.000000671 0.000000270 36 1 -0.000000093 -0.000000048 -0.000000117 37 1 -0.000000032 -0.000000670 -0.000000233 38 1 -0.000000172 -0.000001216 -0.000000501 39 1 -0.000000477 -0.000001085 -0.000000803 40 1 -0.000000365 -0.000000515 -0.000000510 41 1 -0.000000117 0.000000209 -0.000000025 42 1 0.000000069 0.000001121 0.000000414 43 1 0.000000282 0.000001256 0.000000623 44 1 0.000000462 0.000000320 0.000000594 45 1 0.000000335 0.000000007 0.000000310 46 1 -0.000000457 0.000000470 -0.000000314 47 1 -0.000000453 0.000000801 -0.000000230 48 1 -0.000000374 0.000000844 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000044 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= -5.32D-11 DEPred=-1.08D-11 R= 4.93D+00 Trust test= 4.93D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00259 0.00306 0.00404 0.00500 Eigenvalues --- 0.00801 0.00946 0.01251 0.01434 0.01632 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02252 0.02255 0.02279 0.02300 0.02414 Eigenvalues --- 0.02469 0.02494 0.03110 0.04591 0.04666 Eigenvalues --- 0.04890 0.05096 0.05479 0.05557 0.05580 Eigenvalues --- 0.05777 0.06016 0.06190 0.06651 0.07224 Eigenvalues --- 0.07394 0.08498 0.08591 0.09898 0.12593 Eigenvalues --- 0.15106 0.15519 0.15810 0.15918 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16021 0.16126 0.16177 0.16913 0.18486 Eigenvalues --- 0.19080 0.19284 0.20821 0.21963 0.22071 Eigenvalues --- 0.22270 0.22753 0.23007 0.23365 0.23747 Eigenvalues --- 0.23986 0.24524 0.24701 0.24826 0.24969 Eigenvalues --- 0.25073 0.25130 0.25817 0.26270 0.26476 Eigenvalues --- 0.27303 0.28585 0.29420 0.29657 0.30968 Eigenvalues --- 0.32174 0.33584 0.34442 0.34484 0.34525 Eigenvalues --- 0.34586 0.34684 0.34811 0.35070 0.35351 Eigenvalues --- 0.35416 0.35444 0.35479 0.35493 0.35583 Eigenvalues --- 0.35689 0.35952 0.35982 0.36402 0.37015 Eigenvalues --- 0.39548 0.40627 0.41289 0.41971 0.42342 Eigenvalues --- 0.42888 0.44033 0.45356 0.45633 0.46613 Eigenvalues --- 0.46805 0.46849 0.47135 0.47476 0.47583 Eigenvalues --- 0.47944 0.48485 0.49188 0.51100 0.51550 Eigenvalues --- 0.52310 0.53683 0.54061 0.56087 0.59229 Eigenvalues --- 0.64265 0.67519 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.56865214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08823108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-5.806320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790370 3 9 0 2.386536 9.352719 -0.045693 4 8 0 1.084103 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119618 10.938330 5.949383 7 7 0 2.690774 12.639389 4.570847 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201929 11.975030 10 6 0 3.039183 11.819602 5.596140 11 6 0 1.470181 12.222795 4.280606 12 6 0 -0.110305 10.438751 5.112234 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351951 8.342819 4.378004 15 6 0 -1.367109 7.117281 3.454779 16 6 0 -1.474116 7.894580 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684199 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365461 10.063854 22 6 0 0.820327 5.789944 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266348 5.347898 9.013792 25 6 0 1.326208 5.922805 8.172839 26 6 0 0.068953 9.647074 2.728423 27 6 0 1.185571 9.288434 1.971345 28 6 0 1.298757 9.714394 0.656571 29 6 0 0.333104 10.497239 0.042741 30 6 0 -0.785514 10.862266 0.785313 31 6 0 -0.896475 10.436321 2.099191 32 1 0 3.993495 11.875790 6.102698 33 1 0 0.819233 12.621143 3.514914 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976491 4.142137 36 1 0 -2.733580 7.069882 8.959578 37 1 0 -1.020151 6.779481 10.485423 38 1 0 0.631328 5.743130 11.980529 39 1 0 3.191611 4.950921 8.610009 40 1 0 1.514959 5.971731 7.106327 41 1 0 1.959747 8.677231 2.417921 42 1 0 0.455430 10.811354 -0.987685 43 1 0 -1.573379 11.472714 0.357952 44 1 0 -0.940696 11.088950 4.832315 45 1 0 -0.255087 10.114677 6.144217 46 1 0 -0.485821 6.497252 3.634456 47 1 0 -2.261075 6.515256 3.636680 48 1 0 -1.369395 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923876 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794721 0.000000 5 N 5.444976 3.889968 5.610907 2.849370 0.000000 6 N 5.931014 5.191591 6.206959 3.088518 1.350426 7 N 7.631362 5.337292 5.675140 4.507057 2.192134 8 N 2.556132 5.270497 7.409143 2.763986 4.380977 9 N 9.349678 12.700827 13.150259 9.016919 10.175141 10 C 7.212572 5.853094 6.192071 4.070749 2.082826 11 C 6.597618 4.029096 5.271993 3.817855 1.345972 12 C 4.088579 3.016213 5.832486 2.422632 1.445885 13 C 4.036737 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008379 5.879224 2.439543 3.848145 15 C 3.715817 3.809642 5.598244 2.961783 5.058413 16 C 1.737637 4.232563 7.162775 2.933998 4.266032 17 C 1.714858 6.343733 9.527853 4.980219 5.923947 18 C 2.543405 6.357611 8.778617 4.076003 5.343197 19 C 8.189469 11.583981 12.250042 7.982082 9.174995 20 C 3.983144 7.641965 9.476516 4.753336 6.055171 21 C 4.699786 8.733157 10.833273 6.075911 7.048720 22 C 6.074299 9.959011 11.629709 6.963140 7.959522 23 C 6.765145 10.226128 11.210971 6.768344 8.007221 24 C 6.297210 9.317116 9.905923 5.611650 7.147284 25 C 4.981844 7.997370 8.968438 4.473578 6.123581 26 C 5.266995 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649259 3.666797 28 C 7.594937 4.078694 1.344339 4.034950 4.685622 29 C 7.842460 3.617508 2.352515 4.948574 5.159372 30 C 6.929467 2.343837 3.609875 4.799047 4.719768 31 C 5.609128 1.354765 4.068523 3.687353 3.687196 32 H 7.998008 6.928166 6.837464 4.794720 3.124972 33 H 6.782699 3.424327 5.081039 4.308428 2.136281 34 H 4.104965 4.782222 5.739476 0.977567 3.239586 35 H 2.844741 2.291910 6.230521 3.357059 4.115882 36 H 2.449027 7.254365 10.607631 6.044065 6.847549 37 H 4.424021 8.743942 11.363603 6.578016 7.298278 38 H 6.770949 10.821217 12.678324 7.984228 8.807385 39 H 7.122508 9.756652 9.743980 5.799723 7.475654 40 H 4.925973 7.377586 7.958775 3.625996 5.627375 41 H 6.561606 4.513961 2.589947 2.249785 3.780759 42 H 8.875957 4.504995 2.596948 5.992848 6.128865 43 H 7.371091 2.555354 4.509793 5.768627 5.449575 44 H 4.153641 2.315879 6.154667 3.361514 2.072642 45 H 3.494993 3.844206 6.773015 2.723601 2.043562 46 H 4.209500 4.652274 5.472442 2.627843 5.186465 47 H 3.464351 4.390144 6.573534 3.944379 5.962190 48 H 4.611211 3.469283 4.882164 3.363074 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186713 11.276843 7.632929 0.000000 10 C 1.321749 1.358184 5.740531 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971710 10.014502 4.295687 14 C 4.610608 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172545 10.365097 6.790630 16 C 4.711594 6.433657 1.304840 8.894367 5.985054 17 C 6.028379 8.039325 2.306679 7.760711 7.344409 18 C 5.242642 7.370880 1.378628 6.862796 6.549238 19 C 8.252521 10.400532 6.487083 1.163107 9.112900 20 C 5.632508 7.872633 2.462875 5.393382 6.856311 21 C 6.543058 8.796599 3.732601 4.832374 7.721791 22 C 7.268867 9.520642 4.877821 3.510173 8.339925 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376917 8.549020 4.252045 3.511258 7.359387 25 C 5.543352 7.742667 2.871079 4.833950 6.659270 26 C 4.030776 4.384339 4.428572 11.349541 4.665399 27 C 4.406743 4.500217 5.184422 11.515254 4.793936 28 C 5.494151 5.080834 6.533951 12.828814 5.644495 29 C 6.186648 5.536349 7.209794 13.920854 6.317574 30 C 5.925639 5.438108 6.691542 13.794182 6.220037 31 C 4.916585 4.881696 5.366661 12.575042 5.443485 32 H 2.100892 2.150984 6.359914 9.665636 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251701 5.040926 1.913831 8.166088 4.395263 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897804 8.927709 3.350617 7.717066 8.197399 37 H 6.908679 9.115465 4.073367 5.635861 8.110863 38 H 8.098138 10.329719 5.836086 3.492406 9.136833 39 H 6.639064 8.699323 4.891982 3.494773 7.502361 40 H 5.135293 7.229721 2.524954 5.648040 6.229086 41 H 4.196350 4.568171 4.926720 10.706380 4.597907 42 H 7.135023 6.263846 8.282895 14.922182 7.144165 43 H 6.722194 6.106768 7.453149 14.707887 6.988181 44 H 3.261296 3.957247 4.088088 10.981599 4.117854 45 H 2.521030 4.186617 2.766221 9.226170 3.749584 46 H 5.645385 6.978068 2.990743 9.638746 6.678418 47 H 6.640983 7.930856 3.470236 10.544968 7.750374 48 H 6.088570 6.954192 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544349 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789394 4.818325 3.915602 4.672955 18 C 6.677298 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973215 8.930554 8.920800 9.263591 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381621 6.411726 6.529592 6.146630 6.769432 22 C 9.262779 7.492135 7.596456 7.344970 7.885374 23 C 9.267941 7.684050 7.631081 7.543969 7.934405 24 C 8.384577 6.840132 6.599860 6.599407 6.872798 25 C 7.406759 5.641333 5.344383 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998286 27 C 3.744885 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728962 3.809607 4.770381 4.656373 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376788 4.399719 3.851667 4.424465 4.635646 31 C 3.681185 3.113921 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220737 6.635529 7.641397 33 H 1.081064 2.859774 3.596350 4.874732 5.922516 34 H 4.400219 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131230 5.747426 5.877626 4.951776 5.672064 37 H 8.621553 6.564239 6.821443 6.313056 7.047300 38 H 10.098443 8.352984 8.558076 8.275879 8.863998 39 H 8.636388 7.297489 6.941208 7.075224 7.214669 40 H 6.860211 5.154818 4.628385 4.613564 4.790867 41 H 4.034884 3.827191 2.725648 3.862784 3.817917 42 H 5.547682 6.137419 5.438167 6.176642 6.058325 43 H 5.021264 5.080636 4.701049 5.099617 5.348147 44 H 2.720720 1.091175 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731684 4.177804 46 H 6.084841 4.226139 2.787406 2.170061 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237429 6.552719 10.525250 7.368941 28 C 6.127441 8.530598 7.905708 11.859846 8.748796 29 C 6.579269 8.992419 8.554670 12.912218 9.548909 30 C 5.875057 8.223349 7.968250 12.734348 9.098615 31 C 4.533759 6.861611 6.616153 11.494363 7.770745 32 H 6.769875 7.943548 7.060147 8.909871 7.156918 33 H 5.732499 7.626450 7.224900 11.301361 8.089864 34 H 2.428736 4.179006 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272422 9.759355 6.901862 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521053 8.785505 8.671499 13.629895 9.876669 44 H 3.382598 5.142277 5.011111 9.887902 6.132717 45 H 2.554877 3.925602 3.539294 8.134945 4.485700 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434634 5.581537 48 H 3.436327 5.707074 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034265 7.925738 6.715098 27 C 8.701220 9.609103 9.364004 8.141988 7.057321 28 C 10.084503 10.992482 10.722785 9.478696 8.418503 29 C 10.848536 11.856191 11.712664 10.522970 9.381375 30 C 10.332898 11.440595 11.459996 10.364844 9.134177 31 C 8.979208 10.110794 10.191783 9.149164 7.886784 32 H 7.930567 8.381543 8.115108 7.353291 6.843825 33 H 9.104165 10.069968 10.132474 9.232112 8.174413 34 H 5.107216 6.002238 5.849498 4.732813 3.539546 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252797 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668634 7.394862 6.411499 42 H 11.925700 12.922297 12.749781 11.539425 10.419759 43 H 11.064800 12.224694 12.326939 11.277430 10.014068 44 H 7.097201 8.255991 8.569511 7.792917 6.556448 45 H 5.425975 6.527314 6.827121 6.108541 4.918089 46 H 6.441716 7.429043 7.308099 6.150829 4.920402 47 H 6.779214 7.935561 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635152 5.625560 6.449306 7.212623 7.220855 33 H 3.166477 3.691037 4.104784 4.099179 3.622096 34 H 3.196111 3.611469 4.996547 5.879390 5.636070 35 H 2.765455 4.043298 5.001404 5.058816 4.105756 36 H 7.302288 8.313671 9.601725 10.033011 9.219314 37 H 8.341480 9.146015 10.516529 11.167033 10.526933 38 H 10.057759 10.632974 12.018670 12.853065 12.391362 39 H 8.148491 8.179858 9.462070 10.598622 10.582410 40 H 5.896195 6.121851 7.460136 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993497 4.933700 4.991263 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324161 3.653791 4.733130 5.437918 5.221186 47 H 4.007773 4.726862 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481662 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435405 5.026380 4.977346 0.000000 35 H 2.834334 7.123832 4.781309 3.478078 0.000000 36 H 7.859566 8.747117 8.548879 5.221555 5.207273 37 H 9.149681 8.385541 9.278811 5.635473 6.817838 38 H 11.045410 9.135786 10.909125 7.025674 8.942899 39 H 9.444195 7.408336 9.508968 5.021412 8.084451 40 H 7.128744 6.481383 7.589266 2.755641 5.630264 41 H 3.369568 5.286254 4.249542 3.171775 4.523269 42 H 3.390737 7.995277 4.866322 6.933454 6.065736 43 H 2.136404 8.009660 4.124304 6.557336 4.578003 44 H 2.810311 5.155505 2.679648 3.643637 2.559925 45 H 4.108171 4.599315 3.788109 2.557235 3.021669 46 H 4.247581 7.421938 6.262547 2.649830 3.062937 47 H 4.427274 8.598617 6.839954 3.879416 2.513094 48 H 3.063717 7.888861 5.746274 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807147 10.090447 7.331087 5.431272 42 H 11.095785 12.250124 13.924526 11.573552 9.489867 43 H 9.732367 11.175785 13.144321 11.547093 9.237922 44 H 6.033377 7.108830 9.063444 8.307968 6.114515 45 H 4.831145 5.527651 7.345658 6.680137 4.606812 46 H 5.808378 6.877566 8.454209 6.377364 4.041433 47 H 5.372534 6.965270 8.864648 7.544066 5.156772 48 H 6.703190 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896412 6.871725 5.983257 4.908321 4.823645 48 H 3.556903 5.129989 4.541115 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191224529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2661 15. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000041 0.000000411 0.000000088 2 9 0.000000337 0.000000870 0.000000581 3 9 -0.000000133 0.000000603 0.000000017 4 8 -0.000000080 -0.000000042 0.000000006 5 7 0.000000431 -0.000000081 0.000000414 6 7 0.000000545 -0.000000417 0.000000380 7 7 0.000000693 -0.000000289 0.000000610 8 7 -0.000000173 -0.000000039 -0.000000124 9 7 -0.000000423 -0.000001823 -0.000000933 10 6 0.000000592 -0.000000550 0.000000409 11 6 0.000000648 0.000000042 0.000000617 12 6 0.000000335 0.000000057 0.000000325 13 6 0.000000110 0.000000347 0.000000106 14 6 -0.000000038 0.000000511 0.000000071 15 6 -0.000000363 0.000000683 -0.000000161 16 6 -0.000000095 0.000000260 -0.000000045 17 6 -0.000000077 0.000000011 -0.000000128 18 6 -0.000000154 -0.000000226 -0.000000117 19 6 -0.000000548 -0.000001405 -0.000000977 20 6 -0.000000208 -0.000000517 -0.000000360 21 6 -0.000000124 -0.000000739 -0.000000361 22 6 -0.000000035 -0.000001119 -0.000000573 23 6 -0.000000325 -0.000001209 -0.000000617 24 6 -0.000000447 -0.000001003 -0.000000542 25 6 -0.000000295 -0.000000703 -0.000000484 26 6 0.000000020 0.000000550 0.000000160 27 6 -0.000000025 0.000000465 0.000000053 28 6 -0.000000065 0.000000653 0.000000219 29 6 0.000000106 0.000000973 0.000000297 30 6 0.000000177 0.000001045 0.000000461 31 6 0.000000110 0.000000807 0.000000490 32 1 0.000000645 -0.000000788 0.000000393 33 1 0.000000648 0.000000269 0.000000701 34 1 -0.000000129 -0.000000061 -0.000000111 35 1 0.000000013 0.000000753 0.000000183 36 1 -0.000000063 -0.000000060 -0.000000071 37 1 -0.000000059 -0.000000608 -0.000000237 38 1 -0.000000155 -0.000001192 -0.000000538 39 1 -0.000000527 -0.000001096 -0.000000791 40 1 -0.000000402 -0.000000523 -0.000000536 41 1 -0.000000166 0.000000270 -0.000000086 42 1 0.000000070 0.000001126 0.000000393 43 1 0.000000253 0.000001267 0.000000628 44 1 0.000000421 0.000000376 0.000000482 45 1 0.000000322 -0.000000008 0.000000338 46 1 -0.000000477 0.000000484 -0.000000314 47 1 -0.000000481 0.000000802 -0.000000212 48 1 -0.000000368 0.000000864 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 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 0.000000045 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= 6.82D-11 DEPred=-5.81D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00209 0.00266 0.00299 0.00401 0.00464 Eigenvalues --- 0.00807 0.00951 0.01266 0.01432 0.01632 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02077 Eigenvalues --- 0.02128 0.02142 0.02155 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02252 0.02255 0.02278 0.02301 0.02417 Eigenvalues --- 0.02469 0.02496 0.03104 0.04597 0.04665 Eigenvalues --- 0.04899 0.05102 0.05477 0.05558 0.05584 Eigenvalues --- 0.05711 0.06046 0.06250 0.06650 0.07213 Eigenvalues --- 0.07392 0.08503 0.08641 0.09915 0.12589 Eigenvalues --- 0.15088 0.15518 0.15824 0.15922 0.15951 Eigenvalues --- 0.15997 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16023 0.16129 0.16175 0.16906 0.18513 Eigenvalues --- 0.19143 0.19298 0.20816 0.21990 0.22079 Eigenvalues --- 0.22342 0.22876 0.23024 0.23358 0.23758 Eigenvalues --- 0.23985 0.24511 0.24699 0.24830 0.24969 Eigenvalues --- 0.25075 0.25139 0.25814 0.26341 0.26402 Eigenvalues --- 0.27278 0.28570 0.29422 0.29629 0.30973 Eigenvalues --- 0.32179 0.33601 0.34442 0.34481 0.34527 Eigenvalues --- 0.34606 0.34683 0.34810 0.35088 0.35353 Eigenvalues --- 0.35416 0.35444 0.35478 0.35493 0.35585 Eigenvalues --- 0.35687 0.35954 0.35983 0.36399 0.37042 Eigenvalues --- 0.39568 0.40617 0.41276 0.41940 0.42351 Eigenvalues --- 0.42897 0.44014 0.45361 0.45784 0.46639 Eigenvalues --- 0.46802 0.46873 0.47195 0.47475 0.47585 Eigenvalues --- 0.47941 0.48488 0.49239 0.51166 0.51608 Eigenvalues --- 0.52326 0.53678 0.54058 0.56079 0.59223 Eigenvalues --- 0.64216 0.67563 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.40782101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09313403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.132202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978184 6.697037 2 9 0 -1.998397 10.815030 2.790371 3 9 0 2.386543 9.352732 -0.045692 4 8 0 1.084109 8.429513 4.475449 5 7 0 1.111874 11.211067 5.092800 6 7 0 2.119615 10.938336 5.949377 7 7 0 2.690751 12.639414 4.570857 8 7 0 -0.488452 7.380320 6.491849 9 7 0 3.765255 4.201909 11.975030 10 6 0 3.039171 11.819620 5.596140 11 6 0 1.470160 12.222812 4.280616 12 6 0 -0.110308 10.438748 5.112234 13 6 0 -0.053782 9.196367 4.180116 14 6 0 -1.351944 8.342812 4.378000 15 6 0 -1.367095 7.117274 3.454777 16 6 0 -1.474111 7.894575 5.808750 17 6 0 -2.183377 7.277744 8.053090 18 6 0 -0.863481 7.031232 7.771734 19 6 0 2.981013 4.684184 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110069 6.365500 10.063859 22 6 0 0.820345 5.789979 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266325 5.347847 9.013786 25 6 0 1.326189 5.922759 8.172833 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971345 28 6 0 1.298762 9.714402 0.656571 29 6 0 0.333106 10.497242 0.042742 30 6 0 -0.785514 10.862264 0.785313 31 6 0 -0.896474 10.436317 2.099191 32 1 0 3.993484 11.875811 6.102695 33 1 0 0.819205 12.621161 3.514930 34 1 0 0.904853 7.986688 5.328332 35 1 0 -2.211276 8.976480 4.142130 36 1 0 -2.733573 7.069895 8.959581 37 1 0 -1.020113 6.779558 10.485430 38 1 0 0.631360 5.743197 11.980538 39 1 0 3.191571 4.950834 8.610000 40 1 0 1.514924 5.971654 7.106317 41 1 0 1.959756 8.677240 2.417920 42 1 0 0.455430 10.811359 -0.987684 43 1 0 -1.573382 11.472709 0.357953 44 1 0 -0.940703 11.088942 4.832313 45 1 0 -0.255090 10.114672 6.144216 46 1 0 -0.485806 6.497246 3.634458 47 1 0 -2.261060 6.515247 3.636675 48 1 0 -1.369378 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923864 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794725 0.000000 5 N 5.444963 3.889963 5.610908 2.849374 0.000000 6 N 5.931005 5.191585 6.206952 3.088516 1.350426 7 N 7.631347 5.337286 5.675152 4.507068 2.192134 8 N 2.556133 5.270494 7.409147 2.763987 4.380982 9 N 9.349677 12.700827 13.150270 9.016923 10.175157 10 C 7.212562 5.853088 6.192070 4.070754 2.082825 11 C 6.597602 4.029091 5.272007 3.817867 1.345972 12 C 4.088566 3.016209 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008376 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343723 9.527855 4.980217 5.923937 18 C 2.543405 6.357605 8.778620 4.076002 5.343195 19 C 8.189468 11.583980 12.250051 7.982085 9.175009 20 C 3.983144 7.641960 9.476521 4.753337 6.055174 21 C 4.699787 8.733139 10.833266 6.075898 7.048694 22 C 6.074300 9.958998 11.629705 6.963131 7.959504 23 C 6.765144 10.226126 11.210980 6.768347 8.007232 24 C 6.297208 9.317126 9.905943 5.611667 7.147324 25 C 4.981842 7.997380 8.968458 4.473597 6.123622 26 C 5.266991 2.375272 3.626783 2.359044 3.020601 27 C 6.424786 3.624773 2.348380 2.649262 3.666798 28 C 7.594935 4.078694 1.344339 4.034953 4.685622 29 C 7.842456 3.617508 2.352515 4.948576 5.159371 30 C 6.929460 2.343838 3.609875 4.799049 4.719765 31 C 5.609120 1.354766 4.068523 3.687353 3.687193 32 H 7.997999 6.928159 6.837460 4.794722 3.124972 33 H 6.782680 3.424322 5.081064 4.308443 2.136281 34 H 4.104963 4.782220 5.739479 0.977566 3.239591 35 H 2.844740 2.291906 6.230518 3.357058 4.115881 36 H 2.449029 7.254355 10.607633 6.044063 6.847537 37 H 4.424023 8.743912 11.363585 6.577992 7.298226 38 H 6.770951 10.821196 12.678313 7.984212 8.807351 39 H 7.122505 9.756672 9.744013 5.799751 7.475717 40 H 4.925969 7.377608 7.958809 3.626036 5.627445 41 H 6.561607 4.513961 2.589947 2.249789 3.780762 42 H 8.875952 4.504996 2.596948 5.992850 6.128864 43 H 7.371081 2.555355 4.509793 5.768628 5.449571 44 H 4.153623 2.315874 6.154667 3.361514 2.072641 45 H 3.494979 3.844203 6.773016 2.723600 2.043562 46 H 4.209507 4.652276 5.472448 2.627842 5.186467 47 H 3.464364 4.390143 6.573535 3.944378 5.962190 48 H 4.611218 3.469287 4.882162 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186733 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349288 2.086854 12 C 2.433712 3.603048 3.376435 10.050677 3.472778 13 C 3.299757 4.420375 2.971712 10.014506 4.295688 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943039 3.172541 10.365090 6.790631 16 C 4.711595 6.433658 1.304840 8.894366 5.985056 17 C 6.028374 8.039315 2.306679 7.760709 7.344403 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252539 10.400557 6.487082 1.163107 9.112926 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543033 8.796571 3.732598 4.832374 7.721765 22 C 7.268850 9.520624 4.877818 3.510173 8.339907 23 C 7.197324 9.410071 5.090055 2.592275 8.176549 24 C 6.376966 8.549077 4.252048 3.511257 7.359446 25 C 5.543402 7.742721 2.871082 4.833949 6.659327 26 C 4.030770 4.384344 4.428573 11.349545 4.665397 27 C 4.406737 4.500227 5.184425 11.515262 4.793936 28 C 5.494143 5.080843 6.533953 12.828822 5.644493 29 C 6.186641 5.536354 7.209796 13.920861 6.317571 30 C 5.925632 5.438108 6.691542 13.794186 6.220032 31 C 4.916579 4.881695 5.366661 12.575045 5.443480 32 H 2.100892 2.150984 6.359924 9.665670 1.081882 33 H 3.232569 2.148952 6.167531 12.293751 3.146768 34 H 3.251703 5.040938 1.913832 8.166091 4.395270 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897797 8.927695 3.350617 7.717062 8.197390 37 H 6.908626 9.115405 4.073360 5.635861 8.110806 38 H 8.098103 10.329679 5.836082 3.492405 9.136794 39 H 6.639140 8.699412 4.891987 3.494772 7.502453 40 H 5.135376 7.229809 2.524960 5.648040 6.229178 41 H 4.196344 4.568185 4.926725 10.706389 4.597909 42 H 7.135016 6.263850 8.282896 14.922189 7.144161 43 H 6.722187 6.106765 7.453147 14.707891 6.988175 44 H 3.261298 3.957244 4.088089 10.981606 4.117854 45 H 2.521034 4.186617 2.766223 9.226177 3.749585 46 H 5.645383 6.978079 2.990737 9.638736 6.678422 47 H 6.640981 7.930861 3.470232 10.544960 7.750376 48 H 6.088565 6.954197 4.179702 11.327547 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504290 2.481298 17 C 7.213431 4.789384 4.818321 3.915602 4.672960 18 C 6.677296 4.387639 4.271199 3.671004 4.347086 19 C 10.386764 8.973221 8.930557 8.920799 9.263584 20 C 7.394476 5.368948 5.284208 4.933881 5.478596 21 C 8.381594 6.411703 6.529579 6.146626 6.769435 22 C 9.262760 7.492118 7.596447 7.344966 7.885375 23 C 9.267956 7.684055 7.631083 7.543968 7.934400 24 C 8.384624 6.840159 6.599876 6.599409 6.872787 25 C 7.406805 5.641361 5.344400 5.237348 5.562437 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744898 3.587159 2.534396 3.622874 3.664788 28 C 4.410805 4.728962 3.809607 4.770381 4.656374 29 C 4.714876 5.089183 4.354289 5.125956 5.094787 30 C 4.376791 4.399717 3.851666 4.424463 4.635647 31 C 3.681186 3.113919 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859774 3.596359 4.874736 5.922526 34 H 4.400230 2.662677 1.923721 2.474487 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131214 5.747414 5.877622 4.951777 5.672070 37 H 8.621496 6.564195 6.821418 6.313048 7.047307 38 H 10.098405 8.352956 8.558059 8.275873 8.864001 39 H 8.636462 7.297532 6.941234 7.075229 7.214654 40 H 6.860288 5.154868 4.628418 4.613571 4.790848 41 H 4.034900 3.827192 2.725649 3.862786 3.817919 42 H 5.547690 6.137418 5.438167 6.176641 6.058327 43 H 5.021263 5.080634 4.701048 5.099614 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731683 4.177803 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515083 2.171647 1.093022 48 H 5.881816 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452408 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452724 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294215 6.764966 27 C 4.872626 7.237430 6.552721 10.525257 7.368944 28 C 6.127442 8.530597 7.905709 11.859853 8.748800 29 C 6.579268 8.992416 8.554670 12.912224 9.548911 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533756 6.861605 6.616150 11.494365 7.770743 32 H 6.769877 7.943543 7.060152 8.909902 7.156930 33 H 5.732498 7.626435 7.224896 11.301378 8.089867 34 H 2.428736 4.179004 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888940 7.132972 6.272426 9.759364 6.901867 42 H 7.643447 10.059093 9.631007 13.929500 10.619067 43 H 6.521049 8.785497 8.671495 13.629897 9.876667 44 H 3.382592 5.142263 5.011105 9.887908 6.132715 45 H 2.554874 3.925590 3.539288 8.134951 4.485699 46 H 2.767096 4.797420 4.188655 8.574374 5.084863 47 H 2.690678 4.482429 4.395246 9.434626 5.581536 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079494 9.034268 7.925754 6.715114 27 C 8.701211 9.609096 9.364010 8.142007 7.057340 28 C 10.084494 10.992476 10.722791 9.478714 8.418522 29 C 10.848525 11.856183 11.712668 10.522987 9.381391 30 C 10.332885 11.440585 11.459998 10.364858 9.134191 31 C 8.979194 10.110783 10.191785 9.149178 7.886797 32 H 7.930542 8.381527 8.115134 7.353357 6.843886 33 H 9.104138 10.069948 10.132487 9.232155 8.174454 34 H 5.107204 6.002229 5.849500 4.732828 3.539565 35 H 6.804349 8.074401 8.403554 7.546452 6.171341 36 H 2.932299 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044854 8.668642 7.394883 6.411521 42 H 11.925689 12.922289 12.749786 11.539442 10.419775 43 H 11.064785 12.224683 12.326940 11.277443 10.014081 44 H 7.097177 8.255974 8.569515 7.792940 6.556472 45 H 5.425950 6.527295 6.827125 6.108568 4.918117 46 H 6.441718 7.429043 7.308090 6.150814 4.920387 47 H 6.779225 7.935567 8.090673 7.125543 5.813444 48 H 7.832419 8.935364 8.935484 7.822517 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635148 5.625556 6.449301 7.212617 7.220848 33 H 3.166491 3.691059 4.104807 4.099197 3.622106 34 H 3.196112 3.611472 4.996550 5.879391 5.636071 35 H 2.765453 4.043296 5.001401 5.058812 4.105751 36 H 7.302284 8.313671 9.601724 10.033008 9.219308 37 H 8.341456 9.145994 10.516509 11.167010 10.526908 38 H 10.057743 10.632961 12.018657 12.853049 12.391345 39 H 8.148517 8.179889 9.462100 10.598650 10.582435 40 H 5.896226 6.121885 7.460168 8.471820 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056313 45 H 3.462845 4.491218 5.717422 6.141687 5.436734 46 H 3.324165 3.653797 4.733136 5.437923 5.221190 47 H 4.007773 4.726863 5.638080 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117919 4.162706 0.000000 34 H 4.435404 5.026386 4.977359 0.000000 35 H 2.834330 7.123832 4.781307 3.478078 0.000000 36 H 7.859560 8.747110 8.548861 5.221554 5.207273 37 H 9.149655 8.385483 9.278755 5.635452 6.817829 38 H 11.045391 9.135747 10.909088 7.025660 8.942894 39 H 9.444219 7.408438 9.509037 5.021437 8.084458 40 H 7.128770 6.481480 7.589336 2.755681 5.630271 41 H 3.369568 5.286253 4.249565 3.171779 4.523268 42 H 3.390737 7.995271 4.866339 6.933456 6.065731 43 H 2.136404 8.009653 4.124308 6.557336 4.577997 44 H 2.810308 5.155505 2.679641 3.643637 2.559923 45 H 4.108169 4.599317 3.788105 2.557235 3.021671 46 H 4.247584 7.421940 6.262562 2.649826 3.062937 47 H 4.427273 8.598618 6.839960 3.879414 2.513093 48 H 3.063719 7.888859 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807130 10.090436 7.331120 5.431310 42 H 11.095782 12.250102 13.924511 11.573580 9.489896 43 H 9.732359 11.175758 13.144302 11.547117 9.237946 44 H 6.033362 7.108785 9.063415 8.308007 6.114559 45 H 4.831131 5.527602 7.345628 6.680179 4.606863 46 H 5.808383 6.877572 8.454212 6.377343 4.041407 47 H 5.372544 6.965290 8.864661 7.544040 5.156740 48 H 6.703197 8.112409 9.924597 8.087618 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535136 0.000000 45 H 4.566950 7.200987 6.087938 1.772105 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871725 5.983256 4.908318 4.823644 48 H 3.556900 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188762920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1396 612. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000022 0.000000334 0.000000165 2 9 0.000000260 0.000000927 0.000000465 3 9 -0.000000125 0.000000585 0.000000028 4 8 -0.000000032 0.000000096 -0.000000218 5 7 0.000000435 -0.000000059 0.000000532 6 7 0.000000429 -0.000000412 0.000000329 7 7 0.000000796 -0.000000262 0.000000595 8 7 -0.000000088 -0.000000011 -0.000000216 9 7 -0.000000436 -0.000001789 -0.000000957 10 6 0.000000603 -0.000000516 0.000000408 11 6 0.000000553 -0.000000110 0.000000561 12 6 0.000000461 0.000000217 0.000000331 13 6 0.000000024 0.000000345 0.000000194 14 6 -0.000000129 0.000000371 0.000000042 15 6 -0.000000427 0.000000714 -0.000000138 16 6 -0.000000223 0.000000309 0.000000020 17 6 -0.000000091 0.000000080 -0.000000148 18 6 -0.000000153 -0.000000237 -0.000000119 19 6 -0.000000333 -0.000001573 -0.000000765 20 6 -0.000000217 -0.000000512 -0.000000464 21 6 -0.000000171 -0.000000742 -0.000000359 22 6 -0.000000316 -0.000001020 -0.000000478 23 6 -0.000000294 -0.000001206 -0.000000649 24 6 -0.000000383 -0.000000964 -0.000000757 25 6 -0.000000362 -0.000000618 -0.000000542 26 6 0.000000142 0.000000492 0.000000226 27 6 -0.000000052 0.000000432 0.000000133 28 6 -0.000000118 0.000000738 0.000000094 29 6 0.000000092 0.000000936 0.000000389 30 6 0.000000164 0.000001021 0.000000557 31 6 0.000000130 0.000000896 0.000000277 32 1 0.000000663 -0.000000799 0.000000404 33 1 0.000000662 0.000000279 0.000000709 34 1 -0.000000118 -0.000000134 -0.000000036 35 1 0.000000044 0.000000703 0.000000256 36 1 -0.000000111 -0.000000053 -0.000000099 37 1 -0.000000043 -0.000000679 -0.000000228 38 1 -0.000000172 -0.000001226 -0.000000502 39 1 -0.000000469 -0.000001081 -0.000000799 40 1 -0.000000357 -0.000000517 -0.000000497 41 1 -0.000000132 0.000000218 -0.000000022 42 1 0.000000070 0.000001123 0.000000410 43 1 0.000000279 0.000001259 0.000000622 44 1 0.000000472 0.000000319 0.000000596 45 1 0.000000328 0.000000010 0.000000303 46 1 -0.000000451 0.000000477 -0.000000308 47 1 -0.000000455 0.000000795 -0.000000233 48 1 -0.000000373 0.000000846 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000045 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= -4.59D-11 DEPred=-1.13D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00257 0.00306 0.00405 0.00494 Eigenvalues --- 0.00800 0.00946 0.01253 0.01436 0.01631 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02075 Eigenvalues --- 0.02129 0.02141 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02279 0.02300 0.02415 Eigenvalues --- 0.02469 0.02495 0.03110 0.04592 0.04669 Eigenvalues --- 0.04887 0.05099 0.05480 0.05560 0.05579 Eigenvalues --- 0.05773 0.06030 0.06207 0.06648 0.07222 Eigenvalues --- 0.07392 0.08497 0.08595 0.09899 0.12591 Eigenvalues --- 0.15105 0.15516 0.15803 0.15923 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16023 0.16130 0.16187 0.16919 0.18504 Eigenvalues --- 0.19095 0.19301 0.20813 0.21969 0.22071 Eigenvalues --- 0.22279 0.22759 0.23011 0.23370 0.23749 Eigenvalues --- 0.23987 0.24517 0.24699 0.24826 0.24972 Eigenvalues --- 0.25074 0.25135 0.25817 0.26277 0.26477 Eigenvalues --- 0.27298 0.28600 0.29423 0.29650 0.30961 Eigenvalues --- 0.32157 0.33612 0.34440 0.34481 0.34523 Eigenvalues --- 0.34588 0.34684 0.34812 0.35077 0.35351 Eigenvalues --- 0.35416 0.35443 0.35478 0.35493 0.35582 Eigenvalues --- 0.35690 0.35952 0.35982 0.36393 0.37049 Eigenvalues --- 0.39542 0.40597 0.41303 0.41994 0.42344 Eigenvalues --- 0.42872 0.44041 0.45355 0.45606 0.46604 Eigenvalues --- 0.46805 0.46872 0.47166 0.47504 0.47592 Eigenvalues --- 0.47946 0.48513 0.49173 0.51053 0.51574 Eigenvalues --- 0.52316 0.53665 0.54049 0.56088 0.59231 Eigenvalues --- 0.64247 0.67510 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.32172548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08102996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.110423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815038 2.790370 3 9 0 2.386536 9.352720 -0.045693 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119616 10.938331 5.949385 7 7 0 2.690774 12.639389 4.570849 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201928 11.975030 10 6 0 3.039182 11.819602 5.596143 11 6 0 1.470182 12.222794 4.280606 12 6 0 -0.110305 10.438751 5.112234 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474116 7.894580 5.808753 17 6 0 -2.183382 7.277737 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110088 6.365463 10.063855 22 6 0 0.820329 5.789947 10.913493 23 6 0 2.016642 5.276175 10.391301 24 6 0 2.266347 5.347895 9.013791 25 6 0 1.326207 5.922802 8.172839 26 6 0 0.068953 9.647074 2.728423 27 6 0 1.185571 9.288435 1.971345 28 6 0 1.298757 9.714395 0.656570 29 6 0 0.333104 10.497239 0.042741 30 6 0 -0.785514 10.862265 0.785312 31 6 0 -0.896475 10.436320 2.099190 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819235 12.621141 3.514912 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020149 6.779486 10.485423 38 1 0 0.631330 5.743134 11.980529 39 1 0 3.191609 4.950915 8.610008 40 1 0 1.514957 5.971726 7.106326 41 1 0 1.959748 8.677232 2.417921 42 1 0 0.455429 10.811354 -0.987686 43 1 0 -1.573380 11.472713 0.357952 44 1 0 -0.940697 11.088950 4.832314 45 1 0 -0.255089 10.114677 6.144216 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515255 3.636679 48 1 0 -1.369394 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794722 0.000000 5 N 5.444974 3.889968 5.610908 2.849370 0.000000 6 N 5.931011 5.191591 6.206962 3.088519 1.350426 7 N 7.631360 5.337293 5.675140 4.507056 2.192134 8 N 2.556132 5.270497 7.409143 2.763986 4.380976 9 N 9.349678 12.700827 13.150260 9.016919 10.175141 10 C 7.212569 5.853095 6.192073 4.070749 2.082826 11 C 6.597617 4.029097 5.271992 3.817853 1.345972 12 C 4.088578 3.016212 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008379 5.879224 2.439543 3.848145 15 C 3.715818 3.809642 5.598244 2.961783 5.058413 16 C 1.737637 4.232562 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980218 5.923945 18 C 2.543405 6.357611 8.778617 4.076002 5.343196 19 C 8.189469 11.583980 12.250042 7.982082 9.174995 20 C 3.983144 7.641964 9.476516 4.753336 6.055170 21 C 4.699786 8.733155 10.833272 6.075910 7.048717 22 C 6.074299 9.959010 11.629709 6.963140 7.959520 23 C 6.765145 10.226128 11.210972 6.768344 8.007221 24 C 6.297210 9.317117 9.905924 5.611651 7.147285 25 C 4.981844 7.997371 8.968439 4.473579 6.123583 26 C 5.266995 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649260 3.666798 28 C 7.594937 4.078694 1.344339 4.034950 4.685623 29 C 7.842460 3.617508 2.352515 4.948574 5.159373 30 C 6.929467 2.343837 3.609875 4.799048 4.719769 31 C 5.609127 1.354765 4.068523 3.687353 3.687196 32 H 7.998004 6.928167 6.837468 4.794719 3.124972 33 H 6.782699 3.424328 5.081036 4.308426 2.136281 34 H 4.104964 4.782221 5.739476 0.977567 3.239586 35 H 2.844741 2.291910 6.230521 3.357058 4.115882 36 H 2.449027 7.254364 10.607631 6.044065 6.847547 37 H 4.424021 8.743940 11.363602 6.578014 7.298274 38 H 6.770949 10.821215 12.678323 7.984227 8.807382 39 H 7.122508 9.756653 9.743982 5.799724 7.475657 40 H 4.925973 7.377588 7.958778 3.625999 5.627379 41 H 6.561606 4.513961 2.589947 2.249786 3.780760 42 H 8.875956 4.504995 2.596948 5.992848 6.128866 43 H 7.371090 2.555354 4.509793 5.768627 5.449576 44 H 4.153640 2.315879 6.154667 3.361514 2.072642 45 H 3.494991 3.844205 6.773015 2.723601 2.043562 46 H 4.209501 4.652274 5.472442 2.627843 5.186465 47 H 3.464353 4.390144 6.573534 3.944379 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028376 8.039323 2.306679 7.760711 7.344406 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393382 6.856309 21 C 6.543054 8.796595 3.732601 4.832374 7.721786 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197307 9.410049 5.090056 2.592275 8.176526 24 C 6.376919 8.549021 4.252045 3.511258 7.359388 25 C 5.543354 7.742668 2.871079 4.833950 6.659272 26 C 4.030777 4.384340 4.428572 11.349541 4.665400 27 C 4.406745 4.500217 5.184422 11.515255 4.793938 28 C 5.494153 5.080835 6.533951 12.828815 5.644498 29 C 6.186650 5.536351 7.209794 13.920855 6.317577 30 C 5.925641 5.438110 6.691542 13.794182 6.220039 31 C 4.916586 4.881697 5.366661 12.575042 5.443486 32 H 2.100892 2.150984 6.359913 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293731 3.146768 34 H 3.251701 5.040925 1.913831 8.166088 4.395262 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897801 8.927706 3.350617 7.717066 8.197396 37 H 6.908673 9.115459 4.073367 5.635860 8.110857 38 H 8.098133 10.329714 5.836086 3.492406 9.136827 39 H 6.639068 8.699325 4.891983 3.494773 7.502365 40 H 5.135298 7.229724 2.524954 5.648040 6.229090 41 H 4.196352 4.568171 4.926721 10.706380 4.597909 42 H 7.135026 6.263848 8.282895 14.922182 7.144168 43 H 6.722195 6.106770 7.453148 14.707887 6.988183 44 H 3.261296 3.957248 4.088089 10.981600 4.117854 45 H 2.521030 4.186617 2.766222 9.226171 3.749583 46 H 5.645386 6.978068 2.990742 9.638745 6.678418 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088570 6.954192 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213442 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973215 8.930555 8.920800 9.263591 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381619 6.411725 6.529591 6.146630 6.769432 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267941 7.684051 7.631081 7.543969 7.934405 24 C 8.384579 6.840135 6.599861 6.599407 6.872797 25 C 7.406760 5.641335 5.344384 5.237345 5.562447 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728962 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376789 4.399718 3.851667 4.424465 4.635645 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635529 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400218 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131228 5.747425 5.877626 4.951777 5.672064 37 H 8.621548 6.564236 6.821441 6.313056 7.047301 38 H 10.098439 8.352983 8.558075 8.275878 8.863998 39 H 8.636391 7.297493 6.941210 7.075224 7.214668 40 H 6.860214 5.154822 4.628387 4.613565 4.790866 41 H 4.034883 3.827191 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021265 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177804 46 H 6.084840 4.226139 2.787406 2.170061 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237429 6.552719 10.525250 7.368941 28 C 6.127441 8.530598 7.905708 11.859846 8.748797 29 C 6.579269 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968250 12.734348 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769874 7.943544 7.060145 8.909869 7.156915 33 H 5.732499 7.626449 7.224899 11.301361 8.089863 34 H 2.428736 4.179005 3.163877 7.102969 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741826 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034816 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272422 9.759356 6.901862 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521053 8.785504 8.671499 13.629895 9.876669 44 H 3.382598 5.142276 5.011111 9.887903 6.132718 45 H 2.554876 3.925601 3.539293 8.134946 4.485700 46 H 2.767097 4.797416 4.188656 8.574383 5.084867 47 H 2.690677 4.482421 4.395245 9.434633 5.581537 48 H 3.436327 5.707074 5.403614 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034266 7.925739 6.715099 27 C 8.701219 9.609102 9.364004 8.141989 7.057322 28 C 10.084502 10.992482 10.722786 9.478697 8.418504 29 C 10.848535 11.856190 11.712664 10.522971 9.381376 30 C 10.332898 11.440594 11.459996 10.364845 9.134178 31 C 8.979207 10.110793 10.191784 9.149165 7.886784 32 H 7.930562 8.381538 8.115106 7.353291 6.843826 33 H 9.104163 10.069966 10.132474 9.232113 8.174414 34 H 5.107215 6.002237 5.849498 4.732814 3.539547 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668634 7.394863 6.411501 42 H 11.925699 12.922296 12.749782 11.539426 10.419760 43 H 11.064799 12.224694 12.326940 11.277431 10.014069 44 H 7.097200 8.255991 8.569512 7.792919 6.556450 45 H 5.425974 6.527313 6.827122 6.108544 4.918091 46 H 6.441716 7.429043 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090679 7.125559 5.813461 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625562 6.449309 7.212627 7.220857 33 H 3.166475 3.691035 4.104782 4.099178 3.622096 34 H 3.196111 3.611470 4.996547 5.879390 5.636070 35 H 2.765454 4.043298 5.001404 5.058816 4.105755 36 H 7.302287 8.313671 9.601725 10.033011 9.219313 37 H 8.341478 9.146013 10.516528 11.167032 10.526932 38 H 10.057758 10.632973 12.018669 12.853063 12.391361 39 H 8.148492 8.179860 9.462072 10.598624 10.582411 40 H 5.896197 6.121853 7.460138 8.471793 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324161 3.653791 4.733131 5.437918 5.221186 47 H 4.007772 4.726862 5.638079 5.958384 5.404079 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435405 5.026379 4.977345 0.000000 35 H 2.834334 7.123832 4.781309 3.478078 0.000000 36 H 7.859565 8.747112 8.548879 5.221555 5.207273 37 H 9.149679 8.385533 9.278808 5.635472 6.817838 38 H 11.045408 9.135779 10.909122 7.025673 8.942898 39 H 9.444196 7.408340 9.508971 5.021414 8.084451 40 H 7.128746 6.481387 7.589269 2.755644 5.630264 41 H 3.369568 5.286257 4.249539 3.171775 4.523268 42 H 3.390737 7.995281 4.866320 6.933454 6.065735 43 H 2.136404 8.009663 4.124305 6.557336 4.578002 44 H 2.810311 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021669 46 H 4.247581 7.421938 6.262546 2.649829 3.062937 47 H 4.427274 8.598616 6.839954 3.879415 2.513094 48 H 3.063717 7.888862 5.746273 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807146 10.090446 7.331089 5.431274 42 H 11.095785 12.250123 13.924525 11.573554 9.489869 43 H 9.732366 11.175783 13.144319 11.547095 9.237924 44 H 6.033376 7.108828 9.063443 8.307971 6.114519 45 H 4.831143 5.527648 7.345657 6.680141 4.606816 46 H 5.808379 6.877566 8.454209 6.377362 4.041431 47 H 5.372535 6.965271 8.864649 7.544064 5.156770 48 H 6.703191 8.112405 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392310 6.055864 4.767124 4.408843 47 H 4.896412 6.871725 5.983257 4.908321 4.823645 48 H 3.556902 5.129989 4.541115 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191543370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000393 0.000000085 2 9 0.000000323 0.000000876 0.000000561 3 9 -0.000000161 0.000000612 0.000000028 4 8 -0.000000074 -0.000000016 -0.000000048 5 7 0.000000330 -0.000000029 0.000000276 6 7 0.000000709 -0.000000501 0.000000566 7 7 0.000000515 -0.000000411 0.000000631 8 7 -0.000000134 -0.000000065 -0.000000143 9 7 -0.000000490 -0.000001779 -0.000000996 10 6 0.000000595 -0.000000467 0.000000320 11 6 0.000000854 0.000000226 0.000000592 12 6 0.000000254 -0.000000035 0.000000320 13 6 0.000000132 0.000000336 0.000000111 14 6 -0.000000047 0.000000500 0.000000079 15 6 -0.000000351 0.000000672 -0.000000154 16 6 -0.000000173 0.000000324 -0.000000115 17 6 -0.000000072 0.000000014 -0.000000136 18 6 -0.000000194 -0.000000237 -0.000000003 19 6 -0.000000238 -0.000001603 -0.000000692 20 6 -0.000000209 -0.000000520 -0.000000337 21 6 -0.000000138 -0.000000715 -0.000000447 22 6 -0.000000205 -0.000001041 -0.000000528 23 6 -0.000000443 -0.000001135 -0.000000722 24 6 -0.000000429 -0.000000987 -0.000000740 25 6 -0.000000350 -0.000000687 -0.000000470 26 6 0.000000064 0.000000546 0.000000170 27 6 -0.000000017 0.000000466 0.000000040 28 6 -0.000000033 0.000000629 0.000000238 29 6 0.000000112 0.000000974 0.000000293 30 6 0.000000175 0.000001052 0.000000438 31 6 0.000000076 0.000000831 0.000000511 32 1 0.000000623 -0.000000805 0.000000389 33 1 0.000000650 0.000000234 0.000000731 34 1 -0.000000128 -0.000000074 -0.000000082 35 1 0.000000003 0.000000745 0.000000193 36 1 -0.000000042 -0.000000061 -0.000000086 37 1 -0.000000040 -0.000000611 -0.000000233 38 1 -0.000000134 -0.000001205 -0.000000491 39 1 -0.000000487 -0.000001119 -0.000000777 40 1 -0.000000395 -0.000000526 -0.000000542 41 1 -0.000000166 0.000000271 -0.000000084 42 1 0.000000070 0.000001125 0.000000392 43 1 0.000000248 0.000001268 0.000000628 44 1 0.000000418 0.000000385 0.000000470 45 1 0.000000327 -0.000000008 0.000000384 46 1 -0.000000480 0.000000484 -0.000000317 47 1 -0.000000483 0.000000805 -0.000000208 48 1 -0.000000369 0.000000869 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000050 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= 7.73D-12 DEPred=-1.11D-11 R=-6.96D-01 Trust test=-6.96D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00267 0.00297 0.00399 0.00450 Eigenvalues --- 0.00809 0.00951 0.01270 0.01433 0.01632 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02077 Eigenvalues --- 0.02128 0.02142 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02253 0.02255 0.02278 0.02301 0.02418 Eigenvalues --- 0.02470 0.02497 0.03109 0.04599 0.04668 Eigenvalues --- 0.04903 0.05104 0.05480 0.05559 0.05585 Eigenvalues --- 0.05700 0.06059 0.06274 0.06648 0.07213 Eigenvalues --- 0.07390 0.08504 0.08631 0.09924 0.12589 Eigenvalues --- 0.15095 0.15511 0.15831 0.15922 0.15951 Eigenvalues --- 0.15996 0.16001 0.16001 0.16012 0.16018 Eigenvalues --- 0.16022 0.16137 0.16184 0.16910 0.18540 Eigenvalues --- 0.19141 0.19324 0.20831 0.21987 0.22080 Eigenvalues --- 0.22399 0.22878 0.23037 0.23361 0.23755 Eigenvalues --- 0.23983 0.24546 0.24702 0.24829 0.24973 Eigenvalues --- 0.25075 0.25146 0.25813 0.26339 0.26409 Eigenvalues --- 0.27278 0.28583 0.29426 0.29615 0.30956 Eigenvalues --- 0.32172 0.33630 0.34444 0.34482 0.34528 Eigenvalues --- 0.34628 0.34687 0.34812 0.35092 0.35352 Eigenvalues --- 0.35416 0.35445 0.35478 0.35493 0.35588 Eigenvalues --- 0.35688 0.35952 0.35982 0.36409 0.37116 Eigenvalues --- 0.39548 0.40671 0.41337 0.42028 0.42344 Eigenvalues --- 0.42904 0.44024 0.45360 0.45703 0.46615 Eigenvalues --- 0.46803 0.46881 0.47150 0.47508 0.47611 Eigenvalues --- 0.47946 0.48559 0.49221 0.51165 0.51653 Eigenvalues --- 0.52459 0.53673 0.54066 0.56077 0.59213 Eigenvalues --- 0.64182 0.67592 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.28395110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08145750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.680597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965195 7.978190 6.697039 2 9 0 -1.998397 10.815027 2.790370 3 9 0 2.386547 9.352735 -0.045690 4 8 0 1.084111 8.429515 4.475450 5 7 0 1.111870 11.211070 5.092798 6 7 0 2.119615 10.938342 5.949373 7 7 0 2.690740 12.639426 4.570855 8 7 0 -0.488451 7.380317 6.491849 9 7 0 3.765250 4.201898 11.975029 10 6 0 3.039166 11.819630 5.596135 11 6 0 1.470150 12.222819 4.280616 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053780 9.196366 4.180117 14 6 0 -1.351942 8.342810 4.378000 15 6 0 -1.367090 7.117271 3.454777 16 6 0 -1.474110 7.894575 5.808750 17 6 0 -2.183375 7.277750 8.053092 18 6 0 -0.863479 7.031233 7.771735 19 6 0 2.981010 4.684174 11.264258 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110064 6.365511 10.063861 22 6 0 0.820349 5.789987 10.913500 23 6 0 2.016635 5.276159 10.391301 24 6 0 2.266317 5.347829 9.013784 25 6 0 1.326182 5.922744 8.172832 26 6 0 0.068959 9.647073 2.728423 27 6 0 1.185580 9.288442 1.971346 28 6 0 1.298765 9.714404 0.656573 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785513 10.862263 0.785313 31 6 0 -0.896473 10.436316 2.099191 32 1 0 3.993480 11.875824 6.102687 33 1 0 0.819192 12.621168 3.514933 34 1 0 0.904855 7.986688 5.328332 35 1 0 -2.211275 8.976477 4.142128 36 1 0 -2.733571 7.069903 8.959583 37 1 0 -1.020102 6.779580 10.485433 38 1 0 0.631370 5.743214 11.980541 39 1 0 3.191558 4.950806 8.609996 40 1 0 1.514913 5.971631 7.106314 41 1 0 1.959759 8.677242 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573381 11.472707 0.357953 44 1 0 -0.940707 11.088939 4.832315 45 1 0 -0.255088 10.114671 6.144217 46 1 0 -0.485800 6.497244 3.634461 47 1 0 -2.261054 6.515243 3.636675 48 1 0 -1.369371 7.424929 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923861 0.000000 3 F 8.717505 5.423031 0.000000 4 O 4.640693 4.246413 4.794725 0.000000 5 N 5.444958 3.889960 5.610906 2.849375 0.000000 6 N 5.931003 5.191583 6.206946 3.088516 1.350426 7 N 7.631342 5.337281 5.675152 4.507073 2.192134 8 N 2.556133 5.270495 7.409147 2.763988 4.380986 9 N 9.349677 12.700830 13.150271 9.016925 10.175167 10 C 7.212559 5.853084 6.192065 4.070756 2.082826 11 C 6.597595 4.029086 5.272010 3.817872 1.345972 12 C 4.088560 3.016209 5.832486 2.422633 1.445885 13 C 4.036729 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715828 3.809645 5.598246 2.961781 5.058414 16 C 1.737637 4.232557 7.162776 2.933998 4.266031 17 C 1.714859 6.343721 9.527855 4.980216 5.923934 18 C 2.543405 6.357604 8.778620 4.076002 5.343197 19 C 8.189468 11.583982 12.250052 7.982087 9.175019 20 C 3.983144 7.641961 9.476522 4.753338 6.055178 21 C 4.699787 8.733136 10.833263 6.075895 7.048691 22 C 6.074300 9.958996 11.629703 6.963128 7.959503 23 C 6.765143 10.226128 11.210980 6.768348 8.007240 24 C 6.297208 9.317131 9.905947 5.611673 7.147340 25 C 4.981841 7.997384 8.968462 4.473603 6.123637 26 C 5.266989 2.375272 3.626783 2.359044 3.020599 27 C 6.424785 3.624773 2.348380 2.649262 3.666796 28 C 7.594934 4.078694 1.344339 4.034952 4.685620 29 C 7.842454 3.617508 2.352515 4.948576 5.159368 30 C 6.929458 2.343838 3.609875 4.799048 4.719762 31 C 5.609118 1.354766 4.068523 3.687353 3.687190 32 H 7.997998 6.928155 6.837452 4.794724 3.124972 33 H 6.782671 3.424316 5.081071 4.308449 2.136281 34 H 4.104962 4.782220 5.739478 0.977566 3.239595 35 H 2.844739 2.291906 6.230518 3.357059 4.115881 36 H 2.449029 7.254352 10.607633 6.044062 6.847533 37 H 4.424024 8.743906 11.363579 6.577985 7.298214 38 H 6.770952 10.821192 12.678309 7.984208 8.807345 39 H 7.122504 9.756679 9.744020 5.799760 7.475740 40 H 4.925967 7.377615 7.958817 3.626048 5.627469 41 H 6.561607 4.513961 2.589946 2.249789 3.780762 42 H 8.875951 4.504996 2.596948 5.992850 6.128861 43 H 7.371079 2.555355 4.509793 5.768628 5.449568 44 H 4.153614 2.315875 6.154669 3.361514 2.072641 45 H 3.494974 3.844205 6.773015 2.723599 2.043563 46 H 4.209510 4.652278 5.472451 2.627842 5.186468 47 H 3.464369 4.390144 6.573535 3.944378 5.962190 48 H 4.611222 3.469289 4.882162 3.363069 5.263915 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438610 0.000000 9 N 9.186748 11.276890 7.632928 0.000000 10 C 1.321749 1.358184 5.740548 9.962296 0.000000 11 C 2.203732 1.321983 5.672345 11.349302 2.086854 12 C 2.433713 3.603048 3.376436 10.050682 3.472779 13 C 3.299757 4.420376 2.971713 10.014508 4.295688 14 C 4.610608 5.902658 2.477976 10.052247 5.731837 15 C 5.742883 6.943040 3.172539 10.365086 6.790632 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028375 8.039313 2.306679 7.760709 7.344403 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252553 10.400574 6.487083 1.163107 9.112944 20 C 5.632523 7.872648 2.462875 5.393382 6.856330 21 C 6.543032 8.796569 3.732597 4.832374 7.721765 22 C 7.268852 9.520626 4.877817 3.510173 8.339911 23 C 7.197336 9.410085 5.090055 2.592275 8.176564 24 C 6.376988 8.549101 4.252048 3.511258 7.359472 25 C 5.543422 7.742743 2.871083 4.833950 6.659351 26 C 4.030767 4.384343 4.428573 11.349547 4.665394 27 C 4.406732 4.500227 5.184425 11.515263 4.793932 28 C 5.494138 5.080842 6.533953 12.828824 5.644488 29 C 6.186635 5.536350 7.209796 13.920863 6.317564 30 C 5.925628 5.438103 6.691542 13.794189 6.220026 31 C 4.916575 4.881691 5.366661 12.575047 5.443476 32 H 2.100892 2.150984 6.359932 9.665694 1.081882 33 H 3.232569 2.148952 6.167534 12.293762 3.146768 34 H 3.251707 5.040945 1.913833 8.166093 4.395276 35 H 5.086419 6.134391 3.322204 10.948507 6.145307 36 H 6.897797 8.927691 3.350617 7.717062 8.197389 37 H 6.908616 9.115392 4.073359 5.635862 8.110796 38 H 8.098100 10.329675 5.836081 3.492405 9.136792 39 H 6.639169 8.699446 4.891987 3.494772 7.502489 40 H 5.135406 7.229841 2.524962 5.648041 6.229212 41 H 4.196340 4.568189 4.926726 10.706390 4.597908 42 H 7.135010 6.263846 8.282896 14.922191 7.144155 43 H 6.722183 6.106759 7.453148 14.707893 6.988168 44 H 3.261298 3.957243 4.088088 10.981609 4.117854 45 H 2.521034 4.186616 2.766225 9.226179 3.749586 46 H 5.645383 6.978082 2.990734 9.638730 6.678424 47 H 6.640982 7.930862 3.470230 10.544955 7.750377 48 H 6.088563 6.954197 4.179699 11.327543 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544347 1.566186 0.000000 15 C 5.899031 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969495 2.522785 1.504289 2.481299 17 C 7.213428 4.789379 4.818319 3.915602 4.672962 18 C 6.677298 4.387638 4.271198 3.671004 4.347085 19 C 10.386776 8.973225 8.930559 8.920799 9.263580 20 C 7.394481 5.368949 5.284208 4.933880 5.478594 21 C 8.381591 6.411697 6.529576 6.146625 6.769434 22 C 9.262760 7.492114 7.596444 7.344965 7.885373 23 C 9.267966 7.684058 7.631084 7.543967 7.934396 24 C 8.384643 6.840167 6.599881 6.599409 6.872781 25 C 7.406822 5.641369 5.344405 5.237348 5.562431 26 C 3.317696 2.518222 1.524997 2.537945 2.998287 27 C 3.744900 3.587159 2.534396 3.622874 3.664789 28 C 4.410806 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089183 4.354289 5.125956 5.094788 30 C 4.376788 4.399717 3.851666 4.424464 4.635648 31 C 3.681184 3.113919 2.564734 3.127809 3.615959 32 H 3.131700 4.459515 5.220737 6.635531 7.641398 33 H 1.081064 2.859773 3.596361 4.874736 5.922527 34 H 4.400236 2.662677 1.923721 2.474487 3.070476 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131208 5.747409 5.877620 4.951777 5.672072 37 H 8.621483 6.564183 6.821411 6.313046 7.047308 38 H 10.098400 8.352949 8.558055 8.275872 8.864001 39 H 8.636490 7.297545 6.941242 7.075230 7.214646 40 H 6.860315 5.154883 4.628427 4.613572 4.790840 41 H 4.034905 3.827192 2.725649 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058328 43 H 5.021259 5.080634 4.701048 5.099614 5.348150 44 H 2.720715 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084855 4.226139 2.787407 2.170061 1.092424 47 H 6.849305 4.711355 3.515083 2.171647 1.093022 48 H 5.881817 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545173 4.944419 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865323 6.248104 5.757348 10.294216 6.764967 27 C 4.872626 7.237429 6.552721 10.525258 7.368945 28 C 6.127442 8.530597 7.905709 11.859855 8.748800 29 C 6.579267 8.992415 8.554669 12.912225 9.548911 30 C 5.875054 8.223343 7.968247 12.734353 9.098614 31 C 4.533756 6.861603 6.616150 11.494367 7.770744 32 H 6.769881 7.943545 7.060159 8.909924 7.156941 33 H 5.732496 7.626429 7.224896 11.301388 8.089870 34 H 2.428736 4.179004 3.163877 7.102974 3.776771 35 H 2.119329 4.264047 4.332964 9.803491 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741835 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883427 4.634025 2.675917 3.408514 40 H 3.783601 4.034808 2.687432 4.592983 2.152348 41 H 4.888940 7.132972 6.272427 9.759365 6.901868 42 H 7.643447 10.059092 9.631007 13.929502 10.619068 43 H 6.521049 8.785496 8.671495 13.629899 9.876667 44 H 3.382589 5.142256 5.011101 9.887910 6.132713 45 H 2.554874 3.925585 3.539286 8.134953 4.485698 46 H 2.767096 4.797421 4.188654 8.574369 5.084860 47 H 2.690679 4.482432 4.395246 9.434622 5.581534 48 H 3.436327 5.707080 5.403613 10.242135 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079492 9.034269 7.925758 6.715119 27 C 8.701208 9.609094 9.364011 8.142011 7.057344 28 C 10.084491 10.992474 10.722792 9.478719 8.418526 29 C 10.848522 11.856181 11.712670 10.522991 9.381395 30 C 10.332882 11.440583 11.459999 10.364862 9.134195 31 C 8.979191 10.110781 10.191786 9.149182 7.886801 32 H 7.930544 8.381533 8.115153 7.353387 6.843913 33 H 9.104132 10.069947 10.132495 9.232171 8.174469 34 H 5.107202 6.002227 5.849502 4.732833 3.539570 35 H 6.804349 8.074400 8.403555 7.546453 6.171342 36 H 2.932301 4.252801 5.275584 5.288417 4.291450 37 H 1.085056 2.133025 3.389824 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251585 9.044851 8.668643 7.394888 6.411526 42 H 11.925686 12.922287 12.749787 11.539446 10.419779 43 H 11.064782 12.224681 12.326942 11.277447 10.014084 44 H 7.097169 8.255968 8.569516 7.792947 6.556478 45 H 5.425942 6.527290 6.827126 6.108575 4.918125 46 H 6.441717 7.429040 7.308085 6.150806 4.920380 47 H 6.779226 7.935567 8.090669 7.125535 5.813436 48 H 7.832418 8.935362 8.935480 7.822511 6.540312 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212609 7.220841 33 H 3.166494 3.691065 4.104813 4.099200 3.622105 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765452 4.043296 5.001401 5.058812 4.105751 36 H 7.302283 8.313670 9.601724 10.033007 9.219306 37 H 8.341449 9.145988 10.516503 11.167004 10.526901 38 H 10.057738 10.632957 12.018653 12.853045 12.391341 39 H 8.148525 8.179896 9.462107 10.598657 10.582442 40 H 5.896234 6.121893 7.460176 8.471827 8.316566 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993499 4.933701 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324167 3.653799 4.733139 5.437926 5.221193 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844956 31 32 33 34 35 31 C 0.000000 32 H 6.481651 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026392 4.977365 0.000000 35 H 2.834330 7.123833 4.781305 3.478078 0.000000 36 H 7.859558 8.747111 8.548853 5.221553 5.207273 37 H 9.149648 8.385474 9.278741 5.635447 6.817827 38 H 11.045387 9.135746 10.909081 7.025657 8.942893 39 H 9.444226 7.408479 9.509061 5.021445 8.084459 40 H 7.128777 6.481516 7.589359 2.755693 5.630273 41 H 3.369568 5.286250 4.249573 3.171778 4.523268 42 H 3.390737 7.995262 4.866341 6.933455 6.065731 43 H 2.136404 8.009645 4.124305 6.557336 4.577997 44 H 2.810310 5.155505 2.679639 3.643637 2.559922 45 H 4.108170 4.599317 3.788105 2.557235 3.021674 46 H 4.247586 7.421941 6.262566 2.649823 3.062937 47 H 4.427274 8.598619 6.839960 3.879412 2.513092 48 H 3.063721 7.888857 5.746287 3.745139 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312678 0.000000 38 H 4.712654 2.456982 0.000000 39 H 6.302375 4.959814 4.306164 0.000000 40 H 4.763447 4.300876 4.958923 2.472708 0.000000 41 H 8.210007 8.807124 10.090432 7.331128 5.431320 42 H 11.095781 12.250096 13.924507 11.573587 9.489903 43 H 9.732357 11.175751 13.144298 11.547123 9.237953 44 H 6.033353 7.108771 9.063406 8.308018 6.114571 45 H 4.831126 5.527589 7.345620 6.680191 4.606877 46 H 5.808385 6.877573 8.454211 6.377334 4.041396 47 H 5.372548 6.965294 8.864663 7.544029 5.156728 48 H 6.703199 8.112409 9.924596 8.087611 5.702761 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087939 1.772105 0.000000 46 H 3.494727 6.392318 6.055870 4.767122 4.408841 47 H 4.896414 6.871725 5.983257 4.908316 4.823645 48 H 3.556899 5.129991 4.541120 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187353624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2622 2503. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000006 0.000000322 0.000000217 2 9 0.000000277 0.000000919 0.000000481 3 9 -0.000000108 0.000000581 0.000000017 4 8 -0.000000008 0.000000059 -0.000000239 5 7 0.000000426 -0.000000105 0.000000629 6 7 0.000000356 -0.000000345 0.000000242 7 7 0.000000932 -0.000000201 0.000000588 8 7 -0.000000104 0.000000025 -0.000000250 9 7 -0.000000450 -0.000001784 -0.000000970 10 6 0.000000575 -0.000000564 0.000000424 11 6 0.000000452 -0.000000234 0.000000607 12 6 0.000000556 0.000000248 0.000000310 13 6 0.000000010 0.000000405 0.000000206 14 6 -0.000000106 0.000000338 0.000000034 15 6 -0.000000446 0.000000736 -0.000000128 16 6 -0.000000173 0.000000244 0.000000085 17 6 -0.000000114 0.000000101 -0.000000170 18 6 -0.000000150 -0.000000242 -0.000000161 19 6 -0.000000389 -0.000001526 -0.000000818 20 6 -0.000000199 -0.000000509 -0.000000479 21 6 -0.000000166 -0.000000758 -0.000000363 22 6 -0.000000249 -0.000001052 -0.000000492 23 6 -0.000000290 -0.000001214 -0.000000626 24 6 -0.000000395 -0.000000964 -0.000000696 25 6 -0.000000363 -0.000000602 -0.000000540 26 6 0.000000109 0.000000496 0.000000214 27 6 -0.000000036 0.000000418 0.000000129 28 6 -0.000000173 0.000000770 0.000000067 29 6 0.000000106 0.000000931 0.000000398 30 6 0.000000183 0.000001002 0.000000582 31 6 0.000000120 0.000000894 0.000000231 32 1 0.000000676 -0.000000788 0.000000408 33 1 0.000000645 0.000000318 0.000000675 34 1 -0.000000133 -0.000000142 0.000000012 35 1 0.000000055 0.000000729 0.000000246 36 1 -0.000000123 -0.000000052 -0.000000093 37 1 -0.000000049 -0.000000687 -0.000000220 38 1 -0.000000173 -0.000001232 -0.000000514 39 1 -0.000000473 -0.000001072 -0.000000793 40 1 -0.000000350 -0.000000520 -0.000000484 41 1 -0.000000138 0.000000220 -0.000000013 42 1 0.000000070 0.000001121 0.000000417 43 1 0.000000281 0.000001258 0.000000623 44 1 0.000000472 0.000000323 0.000000599 45 1 0.000000323 0.000000020 0.000000273 46 1 -0.000000445 0.000000483 -0.000000304 47 1 -0.000000454 0.000000788 -0.000000239 48 1 -0.000000372 0.000000844 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000054 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= 5.46D-12 DEPred=-1.68D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00256 0.00307 0.00403 0.00494 Eigenvalues --- 0.00798 0.00944 0.01254 0.01438 0.01631 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02279 0.02299 0.02415 Eigenvalues --- 0.02470 0.02495 0.03109 0.04592 0.04672 Eigenvalues --- 0.04883 0.05100 0.05483 0.05561 0.05578 Eigenvalues --- 0.05779 0.06039 0.06223 0.06646 0.07225 Eigenvalues --- 0.07392 0.08497 0.08593 0.09898 0.12589 Eigenvalues --- 0.15099 0.15510 0.15807 0.15923 0.15950 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16019 Eigenvalues --- 0.16021 0.16135 0.16201 0.16928 0.18511 Eigenvalues --- 0.19091 0.19317 0.20822 0.21974 0.22069 Eigenvalues --- 0.22257 0.22757 0.23017 0.23374 0.23751 Eigenvalues --- 0.23983 0.24504 0.24700 0.24827 0.24978 Eigenvalues --- 0.25074 0.25140 0.25816 0.26269 0.26479 Eigenvalues --- 0.27292 0.28602 0.29425 0.29635 0.30957 Eigenvalues --- 0.32145 0.33645 0.34437 0.34480 0.34523 Eigenvalues --- 0.34596 0.34684 0.34814 0.35088 0.35352 Eigenvalues --- 0.35416 0.35445 0.35479 0.35494 0.35583 Eigenvalues --- 0.35691 0.35955 0.35982 0.36394 0.37113 Eigenvalues --- 0.39516 0.40637 0.41299 0.42023 0.42342 Eigenvalues --- 0.42852 0.44039 0.45352 0.45585 0.46601 Eigenvalues --- 0.46810 0.46876 0.47112 0.47531 0.47624 Eigenvalues --- 0.47950 0.48596 0.49182 0.51008 0.51591 Eigenvalues --- 0.52349 0.53658 0.54053 0.56096 0.59245 Eigenvalues --- 0.64302 0.67541 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.40874292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07261944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 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3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07392 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.096196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697039 2 9 0 -1.998398 10.815038 2.790371 3 9 0 2.386535 9.352719 -0.045694 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119615 10.938332 5.949388 7 7 0 2.690777 12.639386 4.570849 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201929 11.975030 10 6 0 3.039182 11.819602 5.596145 11 6 0 1.470184 12.222792 4.280605 12 6 0 -0.110306 10.438751 5.112233 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474116 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684199 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110089 6.365461 10.063854 22 6 0 0.820328 5.789945 10.913493 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266348 5.347897 9.013791 25 6 0 1.326208 5.922804 8.172839 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185571 9.288434 1.971344 28 6 0 1.298756 9.714394 0.656570 29 6 0 0.333103 10.497238 0.042740 30 6 0 -0.785515 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099190 32 1 0 3.993492 11.875790 6.102706 33 1 0 0.819239 12.621138 3.514909 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069885 8.959579 37 1 0 -1.020151 6.779482 10.485423 38 1 0 0.631329 5.743131 11.980529 39 1 0 3.191611 4.950919 8.610009 40 1 0 1.514959 5.971730 7.106326 41 1 0 1.959747 8.677231 2.417920 42 1 0 0.455428 10.811354 -0.987686 43 1 0 -1.573380 11.472714 0.357952 44 1 0 -0.940697 11.088951 4.832313 45 1 0 -0.255090 10.114677 6.144216 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636679 48 1 0 -1.369394 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794722 0.000000 5 N 5.444974 3.889968 5.610909 2.849369 0.000000 6 N 5.931009 5.191591 6.206965 3.088520 1.350426 7 N 7.631360 5.337294 5.675140 4.507054 2.192134 8 N 2.556132 5.270497 7.409143 2.763986 4.380976 9 N 9.349678 12.700827 13.150261 9.016919 10.175140 10 C 7.212568 5.853095 6.192076 4.070749 2.082826 11 C 6.597617 4.029098 5.271990 3.817851 1.345972 12 C 4.088578 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008379 5.879223 2.439543 3.848145 15 C 3.715818 3.809642 5.598243 2.961783 5.058413 16 C 1.737637 4.232562 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980218 5.923945 18 C 2.543405 6.357611 8.778617 4.076002 5.343196 19 C 8.189469 11.583980 12.250043 7.982082 9.174995 20 C 3.983144 7.641964 9.476517 4.753336 6.055170 21 C 4.699786 8.733156 10.833273 6.075911 7.048719 22 C 6.074299 9.959011 11.629710 6.963140 7.959521 23 C 6.765145 10.226128 11.210972 6.768344 8.007220 24 C 6.297210 9.317116 9.905924 5.611650 7.147283 25 C 4.981844 7.997370 8.968439 4.473578 6.123581 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649260 3.666798 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948574 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928167 6.837472 4.794719 3.124972 33 H 6.782700 3.424329 5.081031 4.308423 2.136281 34 H 4.104964 4.782221 5.739476 0.977566 3.239585 35 H 2.844741 2.291909 6.230520 3.357058 4.115882 36 H 2.449027 7.254364 10.607631 6.044065 6.847546 37 H 4.424021 8.743941 11.363603 6.578015 7.298276 38 H 6.770949 10.821216 12.678325 7.984228 8.807384 39 H 7.122508 9.756652 9.743982 5.799723 7.475654 40 H 4.925973 7.377587 7.958777 3.625997 5.627375 41 H 6.561606 4.513961 2.589947 2.249786 3.780761 42 H 8.875956 4.504995 2.596948 5.992848 6.128867 43 H 7.371090 2.555355 4.509793 5.768628 5.449576 44 H 4.153640 2.315878 6.154667 3.361514 2.072642 45 H 3.494990 3.844204 6.773016 2.723601 2.043562 46 H 4.209501 4.652274 5.472442 2.627843 5.186465 47 H 3.464353 4.390144 6.573533 3.944379 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186711 11.276839 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962244 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610608 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985052 17 C 6.028374 8.039322 2.306679 7.760711 7.344405 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252519 10.400528 6.487083 1.163107 9.112896 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543054 8.796595 3.732601 4.832374 7.721786 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197306 9.410047 5.090056 2.592275 8.176523 24 C 6.376916 8.549017 4.252045 3.511258 7.359384 25 C 5.543352 7.742664 2.871078 4.833950 6.659268 26 C 4.030779 4.384340 4.428572 11.349541 4.665402 27 C 4.406748 4.500217 5.184422 11.515255 4.793941 28 C 5.494156 5.080835 6.533951 12.828815 5.644501 29 C 6.186652 5.536352 7.209795 13.920855 6.317579 30 C 5.925642 5.438111 6.691542 13.794183 6.220041 31 C 4.916588 4.881698 5.366662 12.575042 5.443488 32 H 2.100892 2.150984 6.359911 9.665631 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251702 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927706 3.350617 7.717067 8.197394 37 H 6.908674 9.115461 4.073367 5.635860 8.110858 38 H 8.098134 10.329715 5.836086 3.492406 9.136827 39 H 6.639065 8.699320 4.891982 3.494773 7.502360 40 H 5.135295 7.229719 2.524954 5.648040 6.229085 41 H 4.196355 4.568170 4.926721 10.706381 4.597911 42 H 7.135029 6.263849 8.282895 14.922183 7.144171 43 H 6.722197 6.106772 7.453149 14.707888 6.988185 44 H 3.261295 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978066 2.990742 9.638745 6.678418 47 H 6.640983 7.930856 3.470235 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213442 4.789394 4.818324 3.915602 4.672956 18 C 6.677297 4.387644 4.271200 3.671005 4.347086 19 C 10.386744 8.973216 8.930555 8.920800 9.263591 20 C 7.394470 5.368950 5.284208 4.933881 5.478598 21 C 8.381620 6.411727 6.529592 6.146630 6.769432 22 C 9.262777 7.492135 7.596457 7.344970 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934405 24 C 8.384576 6.840134 6.599861 6.599407 6.872798 25 C 7.406758 5.641335 5.344384 5.237345 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744882 3.587159 2.534395 3.622874 3.664786 28 C 4.410791 4.728963 3.809607 4.770381 4.656372 29 C 4.714868 5.089184 4.354289 5.125957 5.094785 30 C 4.376789 4.399718 3.851667 4.424465 4.635645 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737407 2.169003 1.093445 2.154471 36 H 8.131228 5.747425 5.877625 4.951776 5.672064 37 H 8.621552 6.564239 6.821443 6.313057 7.047301 38 H 10.098441 8.352985 8.558076 8.275879 8.863998 39 H 8.636387 7.297491 6.941209 7.075224 7.214668 40 H 6.860210 5.154820 4.628386 4.613565 4.790866 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547682 6.137418 5.438167 6.176642 6.058325 43 H 5.021265 5.080636 4.701049 5.099616 5.348147 44 H 2.720721 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237429 6.552719 10.525251 7.368941 28 C 6.127441 8.530597 7.905708 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769873 7.943542 7.060143 8.909866 7.156913 33 H 5.732499 7.626450 7.224900 11.301360 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888937 7.132969 6.272423 9.759356 6.901862 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521053 8.785504 8.671499 13.629896 9.876669 44 H 3.382599 5.142277 5.011112 9.887904 6.132719 45 H 2.554876 3.925601 3.539294 8.134947 4.485701 46 H 2.767097 4.797416 4.188656 8.574383 5.084867 47 H 2.690677 4.482421 4.395245 9.434633 5.581537 48 H 3.436327 5.707074 5.403614 10.242147 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925738 6.715098 27 C 8.701220 9.609103 9.364005 8.141989 7.057321 28 C 10.084503 10.992483 10.722786 9.478697 8.418504 29 C 10.848536 11.856191 11.712665 10.522971 9.381376 30 C 10.332898 11.440595 11.459996 10.364844 9.134178 31 C 8.979208 10.110794 10.191784 9.149165 7.886784 32 H 7.930561 8.381536 8.115103 7.353287 6.843821 33 H 9.104165 10.069967 10.132473 9.232111 8.174411 34 H 5.107215 6.002238 5.849498 4.732813 3.539546 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044858 8.668635 7.394863 6.411500 42 H 11.925700 12.922297 12.749782 11.539426 10.419760 43 H 11.064800 12.224694 12.326940 11.277431 10.014068 44 H 7.097202 8.255993 8.569513 7.792919 6.556450 45 H 5.425976 6.527315 6.827122 6.108544 4.918091 46 H 6.441716 7.429043 7.308098 6.150828 4.920402 47 H 6.779215 7.935561 8.090679 7.125560 5.813461 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625565 6.449313 7.212630 7.220860 33 H 3.166473 3.691031 4.104778 4.099175 3.622094 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302287 8.313671 9.601724 10.033010 9.219313 37 H 8.341480 9.146015 10.516529 11.167033 10.526933 38 H 10.057759 10.632974 12.018671 12.853065 12.391362 39 H 8.148492 8.179860 9.462071 10.598623 10.582410 40 H 5.896196 6.121852 7.460137 8.471792 8.316534 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324161 3.653791 4.733130 5.437918 5.221186 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117910 4.162706 0.000000 34 H 4.435404 5.026379 4.977343 0.000000 35 H 2.834334 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747110 8.548880 5.221555 5.207273 37 H 9.149681 8.385533 9.278812 5.635473 6.817838 38 H 11.045409 9.135778 10.909125 7.025674 8.942899 39 H 9.444196 7.408334 9.508966 5.021413 8.084451 40 H 7.128744 6.481381 7.589264 2.755642 5.630264 41 H 3.369568 5.286260 4.249535 3.171775 4.523268 42 H 3.390737 7.995285 4.866317 6.933454 6.065735 43 H 2.136404 8.009665 4.124304 6.557336 4.578002 44 H 2.810310 5.155505 2.679650 3.643637 2.559925 45 H 4.108170 4.599313 3.788110 2.557235 3.021668 46 H 4.247581 7.421938 6.262543 2.649829 3.062936 47 H 4.427274 8.598617 6.839953 3.879415 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807147 10.090448 7.331088 5.431273 42 H 11.095784 12.250124 13.924526 11.573553 9.489868 43 H 9.732366 11.175784 13.144320 11.547094 9.237923 44 H 6.033377 7.108831 9.063445 8.307970 6.114518 45 H 4.831143 5.527651 7.345659 6.680140 4.606815 46 H 5.808379 6.877566 8.454209 6.377363 4.041432 47 H 5.372535 6.965270 8.864648 7.544065 5.156771 48 H 6.703191 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535138 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983257 4.908322 4.823644 48 H 3.556901 5.129988 4.541115 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191628884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3595 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 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 -0.000000100 0.000000416 0.000000040 2 9 0.000000304 0.000000882 0.000000545 3 9 -0.000000158 0.000000612 0.000000018 4 8 -0.000000106 0.000000006 -0.000000092 5 7 0.000000523 0.000000019 0.000000298 6 7 0.000000593 -0.000000443 0.000000446 7 7 0.000000522 -0.000000254 0.000000469 8 7 -0.000000292 -0.000000029 -0.000000126 9 7 -0.000000483 -0.000001784 -0.000000992 10 6 0.000000581 -0.000000675 0.000000511 11 6 0.000000663 0.000000092 0.000000662 12 6 0.000000312 -0.000000004 0.000000345 13 6 0.000000148 0.000000400 0.000000103 14 6 -0.000000074 0.000000475 0.000000080 15 6 -0.000000330 0.000000655 -0.000000146 16 6 0.000000027 0.000000272 -0.000000052 17 6 -0.000000047 0.000000008 -0.000000095 18 6 -0.000000098 -0.000000222 -0.000000139 19 6 -0.000000331 -0.000001551 -0.000000769 20 6 -0.000000220 -0.000000527 -0.000000314 21 6 -0.000000119 -0.000000720 -0.000000441 22 6 -0.000000127 -0.000001076 -0.000000563 23 6 -0.000000425 -0.000001142 -0.000000691 24 6 -0.000000460 -0.000000975 -0.000000688 25 6 -0.000000322 -0.000000712 -0.000000454 26 6 0.000000072 0.000000537 0.000000196 27 6 -0.000000038 0.000000466 0.000000067 28 6 -0.000000023 0.000000614 0.000000255 29 6 0.000000095 0.000000993 0.000000286 30 6 0.000000165 0.000001052 0.000000449 31 6 0.000000116 0.000000820 0.000000499 32 1 0.000000674 -0.000000775 0.000000389 33 1 0.000000688 0.000000236 0.000000735 34 1 -0.000000118 -0.000000090 -0.000000054 35 1 -0.000000011 0.000000741 0.000000196 36 1 -0.000000052 -0.000000076 -0.000000057 37 1 -0.000000061 -0.000000610 -0.000000233 38 1 -0.000000143 -0.000001212 -0.000000508 39 1 -0.000000499 -0.000001102 -0.000000773 40 1 -0.000000400 -0.000000512 -0.000000539 41 1 -0.000000162 0.000000270 -0.000000089 42 1 0.000000073 0.000001121 0.000000391 43 1 0.000000249 0.000001266 0.000000629 44 1 0.000000423 0.000000367 0.000000462 45 1 0.000000323 0.000000006 0.000000364 46 1 -0.000000496 0.000000493 -0.000000323 47 1 -0.000000490 0.000000801 -0.000000207 48 1 -0.000000370 0.000000870 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000530 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 0.000000039 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= -2.91D-11 DEPred=-2.10D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00265 0.00299 0.00401 0.00457 Eigenvalues --- 0.00808 0.00948 0.01267 0.01433 0.01632 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02077 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02279 0.02300 0.02418 Eigenvalues --- 0.02470 0.02496 0.03109 0.04598 0.04671 Eigenvalues --- 0.04898 0.05104 0.05482 0.05561 0.05583 Eigenvalues --- 0.05719 0.06055 0.06251 0.06647 0.07225 Eigenvalues --- 0.07391 0.08503 0.08627 0.09917 0.12596 Eigenvalues --- 0.15112 0.15516 0.15828 0.15927 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16021 0.16138 0.16192 0.16919 0.18522 Eigenvalues --- 0.19129 0.19309 0.20873 0.21985 0.22081 Eigenvalues --- 0.22335 0.22841 0.23040 0.23362 0.23751 Eigenvalues --- 0.23980 0.24520 0.24701 0.24829 0.24974 Eigenvalues --- 0.25077 0.25144 0.25813 0.26325 0.26433 Eigenvalues --- 0.27281 0.28587 0.29426 0.29604 0.30949 Eigenvalues --- 0.32178 0.33631 0.34444 0.34485 0.34527 Eigenvalues --- 0.34624 0.34685 0.34815 0.35106 0.35355 Eigenvalues --- 0.35416 0.35445 0.35479 0.35494 0.35589 Eigenvalues --- 0.35690 0.35950 0.35982 0.36409 0.37153 Eigenvalues --- 0.39514 0.40689 0.41334 0.42010 0.42345 Eigenvalues --- 0.42900 0.44028 0.45361 0.45734 0.46618 Eigenvalues --- 0.46807 0.46884 0.47209 0.47511 0.47597 Eigenvalues --- 0.47944 0.48578 0.49241 0.51140 0.51625 Eigenvalues --- 0.52423 0.53663 0.54076 0.56071 0.59244 Eigenvalues --- 0.64301 0.67586 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.49263604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08257084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53706 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 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-0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.945118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978186 6.697038 2 9 0 -1.998397 10.815030 2.790371 3 9 0 2.386543 9.352731 -0.045691 4 8 0 1.084109 8.429514 4.475450 5 7 0 1.111874 11.211068 5.092798 6 7 0 2.119617 10.938338 5.949374 7 7 0 2.690749 12.639416 4.570852 8 7 0 -0.488452 7.380320 6.491850 9 7 0 3.765254 4.201906 11.975030 10 6 0 3.039172 11.819622 5.596135 11 6 0 1.470158 12.222813 4.280614 12 6 0 -0.110307 10.438748 5.112234 13 6 0 -0.053781 9.196367 4.180117 14 6 0 -1.351944 8.342813 4.378001 15 6 0 -1.367095 7.117274 3.454778 16 6 0 -1.474111 7.894576 5.808751 17 6 0 -2.183377 7.277746 8.053092 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981012 4.684181 11.264259 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110072 6.365496 10.063859 22 6 0 0.820342 5.789974 10.913498 23 6 0 2.016636 5.276164 10.391301 24 6 0 2.266326 5.347849 9.013787 25 6 0 1.326190 5.922762 8.172834 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971345 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333107 10.497242 0.042742 30 6 0 -0.785513 10.862263 0.785313 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993486 11.875814 6.102688 33 1 0 0.819202 12.621162 3.514929 34 1 0 0.904853 7.986688 5.328332 35 1 0 -2.211276 8.976481 4.142130 36 1 0 -2.733573 7.069897 8.959582 37 1 0 -1.020117 6.779550 10.485430 38 1 0 0.631356 5.743189 11.980538 39 1 0 3.191573 4.950839 8.610001 40 1 0 1.514927 5.971661 7.106318 41 1 0 1.959756 8.677239 2.417921 42 1 0 0.455431 10.811358 -0.987684 43 1 0 -1.573381 11.472709 0.357953 44 1 0 -0.940703 11.088942 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485805 6.497247 3.634460 47 1 0 -2.261060 6.515246 3.636676 48 1 0 -1.369378 7.424932 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923864 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444963 3.889962 5.610907 2.849374 0.000000 6 N 5.931007 5.191585 6.206949 3.088516 1.350426 7 N 7.631348 5.337283 5.675149 4.507069 2.192134 8 N 2.556133 5.270495 7.409146 2.763988 4.380984 9 N 9.349677 12.700829 13.150269 9.016923 10.175160 10 C 7.212563 5.853086 6.192066 4.070754 2.082825 11 C 6.597602 4.029088 5.272006 3.817868 1.345972 12 C 4.088565 3.016210 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809644 5.598245 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343723 9.527855 4.980217 5.923938 18 C 2.543405 6.357606 8.778620 4.076002 5.343197 19 C 8.189468 11.583981 12.250051 7.982086 9.175013 20 C 3.983144 7.641961 9.476521 4.753337 6.055176 21 C 4.699787 8.733142 10.833267 6.075900 7.048700 22 C 6.074299 9.959000 11.629706 6.963132 7.959509 23 C 6.765144 10.226127 11.210979 6.768347 8.007235 24 C 6.297208 9.317126 9.905941 5.611666 7.147324 25 C 4.981842 7.997380 8.968456 4.473596 6.123621 26 C 5.266990 2.375272 3.626783 2.359044 3.020600 27 C 6.424786 3.624773 2.348380 2.649262 3.666797 28 C 7.594935 4.078694 1.344339 4.034952 4.685621 29 C 7.842456 3.617508 2.352515 4.948575 5.159370 30 C 6.929460 2.343837 3.609875 4.799048 4.719764 31 C 5.609120 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928158 6.837454 4.794722 3.124972 33 H 6.782679 3.424319 5.081064 4.308444 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239592 35 H 2.844740 2.291907 6.230518 3.357058 4.115881 36 H 2.449029 7.254355 10.607633 6.044063 6.847538 37 H 4.424023 8.743916 11.363587 6.577994 7.298233 38 H 6.770951 10.821199 12.678314 7.984214 8.807358 39 H 7.122505 9.756671 9.744010 5.799749 7.475715 40 H 4.925969 7.377606 7.958806 3.626033 5.627442 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875952 4.504996 2.596948 5.992850 6.128862 43 H 7.371082 2.555355 4.509793 5.768628 5.449570 44 H 4.153621 2.315876 6.154669 3.361514 2.072641 45 H 3.494980 3.844205 6.773015 2.723599 2.043562 46 H 4.209508 4.652276 5.472448 2.627842 5.186467 47 H 3.464364 4.390144 6.573535 3.944378 5.962190 48 H 4.611219 3.469287 4.882163 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438606 0.000000 9 N 9.186739 11.276878 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962283 0.000000 11 C 2.203732 1.321983 5.672341 11.349293 2.086854 12 C 2.433712 3.603048 3.376435 10.050678 3.472778 13 C 3.299757 4.420374 2.971712 10.014506 4.295688 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943038 3.172541 10.365089 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028376 8.039316 2.306679 7.760709 7.344405 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252544 10.400563 6.487083 1.163107 9.112932 20 C 5.632519 7.872645 2.462875 5.393382 6.856325 21 C 6.543041 8.796579 3.732598 4.832374 7.721773 22 C 7.268858 9.520632 4.877818 3.510173 8.339916 23 C 7.197329 9.410077 5.090055 2.592275 8.176555 24 C 6.376967 8.549079 4.252047 3.511258 7.359448 25 C 5.543402 7.742722 2.871082 4.833950 6.659328 26 C 4.030769 4.384342 4.428573 11.349546 4.665395 27 C 4.406734 4.500224 5.184425 11.515262 4.793933 28 C 5.494141 5.080840 6.533953 12.828822 5.644490 29 C 6.186638 5.536350 7.209796 13.920861 6.317567 30 C 5.925630 5.438104 6.691542 13.794187 6.220028 31 C 4.916578 4.881692 5.366661 12.575046 5.443478 32 H 2.100892 2.150984 6.359927 9.665679 1.081882 33 H 3.232569 2.148952 6.167531 12.293755 3.146768 34 H 3.251705 5.040940 1.913833 8.166092 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897800 8.927696 3.350617 7.717063 8.197393 37 H 6.908636 9.115414 4.073361 5.635861 8.110817 38 H 8.098113 10.329689 5.836083 3.492406 9.136805 39 H 6.639139 8.699411 4.891986 3.494772 7.502452 40 H 5.135373 7.229806 2.524960 5.648040 6.229175 41 H 4.196342 4.568184 4.926725 10.706389 4.597907 42 H 7.135013 6.263846 8.282896 14.922189 7.144157 43 H 6.722186 6.106761 7.453148 14.707891 6.988171 44 H 3.261298 3.957244 4.088088 10.981606 4.117854 45 H 2.521034 4.186617 2.766223 9.226177 3.749585 46 H 5.645383 6.978078 2.990737 9.638735 6.678421 47 H 6.640982 7.930861 3.470232 10.544958 7.750376 48 H 6.088565 6.954196 4.179701 11.327547 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504289 2.481298 17 C 7.213432 4.789383 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347085 19 C 10.386768 8.973222 8.930558 8.920799 9.263583 20 C 7.394478 5.368948 5.284208 4.933880 5.478595 21 C 8.381600 6.411706 6.529580 6.146626 6.769434 22 C 9.262766 7.492120 7.596448 7.344966 7.885373 23 C 9.267960 7.684056 7.631083 7.543968 7.934398 24 C 8.384625 6.840157 6.599875 6.599409 6.872786 25 C 7.406804 5.641359 5.344399 5.237347 5.562436 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125956 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113919 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641398 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662677 1.923720 2.474487 3.070478 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131214 5.747414 5.877622 4.951777 5.672070 37 H 8.621503 6.564199 6.821420 6.313049 7.047306 38 H 10.098413 8.352959 8.558061 8.275874 8.864000 39 H 8.636461 7.297529 6.941232 7.075228 7.214653 40 H 6.860285 5.154864 4.628415 4.613570 4.790848 41 H 4.034900 3.827192 2.725649 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021260 5.080635 4.701048 5.099615 5.348149 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525257 7.368944 28 C 6.127442 8.530597 7.905709 11.859853 8.748799 29 C 6.579268 8.992416 8.554670 12.912224 9.548911 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533757 6.861605 6.616150 11.494366 7.770744 32 H 6.769879 7.943547 7.060156 8.909910 7.156935 33 H 5.732497 7.626434 7.224897 11.301381 8.089868 34 H 2.428736 4.179005 3.163877 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272426 9.759364 6.901867 42 H 7.643447 10.059093 9.631007 13.929500 10.619067 43 H 6.521050 8.785498 8.671496 13.629898 9.876668 44 H 3.382591 5.142261 5.011103 9.887908 6.132714 45 H 2.554874 3.925590 3.539288 8.134951 4.485699 46 H 2.767096 4.797420 4.188655 8.574373 5.084862 47 H 2.690678 4.482428 4.395245 9.434625 5.581535 48 H 3.436327 5.707078 5.403613 10.242139 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034269 7.925753 6.715113 27 C 8.701212 9.609097 9.364009 8.142005 7.057338 28 C 10.084495 10.992477 10.722791 9.478713 8.418520 29 C 10.848526 11.856184 11.712669 10.522985 9.381390 30 C 10.332887 11.440586 11.459998 10.364857 9.134190 31 C 8.979196 10.110785 10.191785 9.149177 7.886796 32 H 7.930553 8.381538 8.115141 7.353360 6.843888 33 H 9.104142 10.069953 10.132490 9.232155 8.174453 34 H 5.107206 6.002230 5.849501 4.732827 3.539563 35 H 6.804350 8.074401 8.403555 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251588 9.044854 8.668641 7.394881 6.411519 42 H 11.925690 12.922290 12.749786 11.539441 10.419774 43 H 11.064787 12.224685 12.326941 11.277443 10.014080 44 H 7.097178 8.255975 8.569514 7.792938 6.556469 45 H 5.425952 6.527297 6.827124 6.108565 4.918114 46 H 6.441717 7.429041 7.308089 6.150813 4.920386 47 H 6.779222 7.935565 8.090671 7.125542 5.813443 48 H 7.832418 8.935363 8.935483 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625553 6.449296 7.212613 7.220844 33 H 3.166490 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001401 5.058812 4.105752 36 H 7.302284 8.313671 9.601724 10.033008 9.219308 37 H 8.341458 9.145996 10.516511 11.167013 10.526910 38 H 10.057745 10.632962 12.018659 12.853051 12.391347 39 H 8.148515 8.179886 9.462097 10.598648 10.582433 40 H 5.896223 6.121882 7.460165 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026388 4.977360 0.000000 35 H 2.834331 7.123833 4.781306 3.478078 0.000000 36 H 7.859560 8.747114 8.548860 5.221554 5.207273 37 H 9.149657 8.385496 9.278761 5.635454 6.817830 38 H 11.045394 9.135760 10.909094 7.025662 8.942895 39 H 9.444217 7.408438 9.509035 5.021436 8.084457 40 H 7.128768 6.481477 7.589333 2.755678 5.630270 41 H 3.369568 5.286250 4.249566 3.171778 4.523268 42 H 3.390737 7.995266 4.866338 6.933455 6.065731 43 H 2.136404 8.009649 4.124305 6.557336 4.577998 44 H 2.810310 5.155505 2.679641 3.643637 2.559922 45 H 4.108170 4.599317 3.788105 2.557234 3.021673 46 H 4.247584 7.421939 6.262561 2.649825 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063720 7.888858 5.746284 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807131 10.090437 7.331117 5.431307 42 H 11.095782 12.250104 13.924513 11.573578 9.489893 43 H 9.732359 11.175761 13.144304 11.547115 9.237944 44 H 6.033360 7.108788 9.063417 8.308003 6.114554 45 H 4.831131 5.527607 7.345631 6.680175 4.606858 46 H 5.808383 6.877571 8.454210 6.377343 4.041407 47 H 5.372544 6.965287 8.864658 7.544039 5.156741 48 H 6.703196 8.112408 9.924596 8.087618 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408841 47 H 4.896413 6.871725 5.983257 4.908318 4.823645 48 H 3.556900 5.129990 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188445548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2612 2521. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000015 0.000000342 0.000000179 2 9 0.000000260 0.000000924 0.000000514 3 9 -0.000000132 0.000000589 0.000000031 4 8 -0.000000012 0.000000043 -0.000000153 5 7 0.000000374 -0.000000199 0.000000604 6 7 0.000000398 -0.000000340 0.000000228 7 7 0.000000949 -0.000000269 0.000000692 8 7 -0.000000100 0.000000020 -0.000000259 9 7 -0.000000454 -0.000001781 -0.000000970 10 6 0.000000613 -0.000000457 0.000000370 11 6 0.000000568 -0.000000136 0.000000607 12 6 0.000000445 0.000000231 0.000000343 13 6 -0.000000004 0.000000336 0.000000174 14 6 -0.000000108 0.000000441 0.000000047 15 6 -0.000000416 0.000000711 -0.000000137 16 6 -0.000000136 0.000000240 0.000000028 17 6 -0.000000162 0.000000055 -0.000000101 18 6 -0.000000193 -0.000000199 -0.000000191 19 6 -0.000000402 -0.000001521 -0.000000832 20 6 -0.000000195 -0.000000535 -0.000000406 21 6 -0.000000183 -0.000000747 -0.000000323 22 6 -0.000000235 -0.000001063 -0.000000499 23 6 -0.000000274 -0.000001224 -0.000000624 24 6 -0.000000374 -0.000000982 -0.000000663 25 6 -0.000000335 -0.000000623 -0.000000563 26 6 0.000000077 0.000000517 0.000000222 27 6 -0.000000045 0.000000442 0.000000107 28 6 -0.000000115 0.000000735 0.000000095 29 6 0.000000088 0.000000939 0.000000389 30 6 0.000000190 0.000001017 0.000000526 31 6 0.000000166 0.000000854 0.000000302 32 1 0.000000632 -0.000000795 0.000000383 33 1 0.000000616 0.000000303 0.000000648 34 1 -0.000000116 -0.000000116 -0.000000058 35 1 0.000000035 0.000000711 0.000000238 36 1 -0.000000090 -0.000000043 -0.000000113 37 1 -0.000000041 -0.000000669 -0.000000231 38 1 -0.000000172 -0.000001222 -0.000000509 39 1 -0.000000476 -0.000001078 -0.000000801 40 1 -0.000000365 -0.000000512 -0.000000505 41 1 -0.000000129 0.000000221 -0.000000032 42 1 0.000000069 0.000001121 0.000000414 43 1 0.000000275 0.000001259 0.000000627 44 1 0.000000454 0.000000338 0.000000567 45 1 0.000000327 -0.000000005 0.000000289 46 1 -0.000000456 0.000000475 -0.000000308 47 1 -0.000000460 0.000000801 -0.000000227 48 1 -0.000000372 0.000000852 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000039 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= -2.55D-11 DEPred=-9.95D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00256 0.00306 0.00402 0.00493 Eigenvalues --- 0.00799 0.00943 0.01258 0.01435 0.01632 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02280 0.02298 0.02417 Eigenvalues --- 0.02470 0.02495 0.03109 0.04593 0.04674 Eigenvalues --- 0.04883 0.05100 0.05485 0.05561 0.05579 Eigenvalues --- 0.05775 0.06036 0.06216 0.06645 0.07237 Eigenvalues --- 0.07392 0.08498 0.08601 0.09901 0.12596 Eigenvalues --- 0.15113 0.15516 0.15807 0.15923 0.15950 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16021 0.16134 0.16202 0.16933 0.18491 Eigenvalues --- 0.19088 0.19298 0.20859 0.21981 0.22077 Eigenvalues --- 0.22234 0.22761 0.23026 0.23371 0.23757 Eigenvalues --- 0.23979 0.24500 0.24699 0.24830 0.24976 Eigenvalues --- 0.25076 0.25140 0.25816 0.26282 0.26472 Eigenvalues --- 0.27291 0.28599 0.29425 0.29633 0.30956 Eigenvalues --- 0.32168 0.33636 0.34437 0.34482 0.34523 Eigenvalues --- 0.34595 0.34685 0.34814 0.35100 0.35354 Eigenvalues --- 0.35416 0.35444 0.35478 0.35495 0.35586 Eigenvalues --- 0.35692 0.35964 0.35982 0.36407 0.37124 Eigenvalues --- 0.39504 0.40650 0.41315 0.42003 0.42343 Eigenvalues --- 0.42867 0.44028 0.45355 0.45623 0.46610 Eigenvalues --- 0.46810 0.46872 0.47140 0.47528 0.47601 Eigenvalues --- 0.47947 0.48614 0.49235 0.51014 0.51589 Eigenvalues --- 0.52342 0.53662 0.54062 0.56091 0.59241 Eigenvalues --- 0.64396 0.67548 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.66561108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08364176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 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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=-1.068108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815038 2.790371 3 9 0 2.386534 9.352719 -0.045695 4 8 0 1.084103 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949388 7 7 0 2.690778 12.639385 4.570850 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039182 11.819601 5.596146 11 6 0 1.470185 12.222791 4.280606 12 6 0 -0.110306 10.438751 5.112233 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367109 7.117281 3.454778 16 6 0 -1.474116 7.894580 5.808753 17 6 0 -2.183383 7.277737 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110089 6.365462 10.063854 22 6 0 0.820328 5.789945 10.913493 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266348 5.347898 9.013792 25 6 0 1.326208 5.922805 8.172839 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185571 9.288434 1.971344 28 6 0 1.298755 9.714394 0.656569 29 6 0 0.333103 10.497239 0.042740 30 6 0 -0.785515 10.862266 0.785312 31 6 0 -0.896476 10.436321 2.099190 32 1 0 3.993492 11.875789 6.102708 33 1 0 0.819240 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020151 6.779482 10.485423 38 1 0 0.631329 5.743131 11.980529 39 1 0 3.191611 4.950921 8.610009 40 1 0 1.514959 5.971731 7.106326 41 1 0 1.959747 8.677232 2.417919 42 1 0 0.455427 10.811354 -0.987686 43 1 0 -1.573381 11.472714 0.357952 44 1 0 -0.940696 11.088951 4.832313 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636679 48 1 0 -1.369395 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444974 3.889969 5.610909 2.849369 0.000000 6 N 5.931009 5.191591 6.206966 3.088519 1.350426 7 N 7.631360 5.337295 5.675141 4.507053 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700827 13.150261 9.016919 10.175139 10 C 7.212569 5.853096 6.192077 4.070748 2.082826 11 C 6.597618 4.029098 5.271991 3.817851 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715818 3.809642 5.598243 2.961783 5.058413 16 C 1.737637 4.232562 7.162775 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980218 5.923945 18 C 2.543405 6.357611 8.778618 4.076002 5.343195 19 C 8.189469 11.583980 12.250043 7.982082 9.174994 20 C 3.983144 7.641964 9.476517 4.753336 6.055169 21 C 4.699786 8.733155 10.833273 6.075911 7.048718 22 C 6.074299 9.959010 11.629710 6.963140 7.959520 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317116 9.905924 5.611650 7.147282 25 C 4.981844 7.997369 8.968439 4.473578 6.123580 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649260 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948574 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928168 6.837474 4.794719 3.124972 33 H 6.782701 3.424330 5.081031 4.308423 2.136281 34 H 4.104964 4.782221 5.739477 0.977566 3.239585 35 H 2.844741 2.291909 6.230520 3.357058 4.115882 36 H 2.449027 7.254364 10.607631 6.044065 6.847547 37 H 4.424021 8.743941 11.363603 6.578015 7.298276 38 H 6.770949 10.821215 12.678325 7.984228 8.807383 39 H 7.122508 9.756652 9.743982 5.799723 7.475653 40 H 4.925973 7.377586 7.958777 3.625997 5.627374 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371090 2.555355 4.509793 5.768628 5.449577 44 H 4.153642 2.315877 6.154666 3.361514 2.072642 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652274 5.472441 2.627843 5.186464 47 H 3.464352 4.390144 6.573533 3.944379 5.962190 48 H 4.611212 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039322 2.306679 7.760711 7.344405 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543053 8.796594 3.732601 4.832374 7.721784 22 C 7.268862 9.520637 4.877821 3.510173 8.339918 23 C 7.197304 9.410045 5.090056 2.592275 8.176521 24 C 6.376915 8.549015 4.252045 3.511258 7.359382 25 C 5.543350 7.742663 2.871079 4.833950 6.659266 26 C 4.030780 4.384340 4.428572 11.349541 4.665402 27 C 4.406749 4.500217 5.184422 11.515256 4.793941 28 C 5.494157 5.080836 6.533951 12.828815 5.644502 29 C 6.186653 5.536353 7.209795 13.920855 6.317581 30 C 5.925643 5.438112 6.691542 13.794183 6.220042 31 C 4.916588 4.881699 5.366661 12.575042 5.443488 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251701 5.040923 1.913830 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927706 3.350617 7.717067 8.197394 37 H 6.908673 9.115460 4.073367 5.635860 8.110857 38 H 8.098133 10.329714 5.836086 3.492406 9.136825 39 H 6.639063 8.699318 4.891982 3.494773 7.502357 40 H 5.135293 7.229717 2.524954 5.648040 6.229083 41 H 4.196356 4.568170 4.926721 10.706381 4.597911 42 H 7.135029 6.263850 8.282895 14.922183 7.144172 43 H 6.722197 6.106773 7.453148 14.707888 6.988186 44 H 3.261295 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678418 47 H 6.640983 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818324 3.915602 4.672956 18 C 6.677296 4.387644 4.271200 3.671005 4.347086 19 C 10.386742 8.973215 8.930555 8.920800 9.263591 20 C 7.394469 5.368949 5.284208 4.933881 5.478599 21 C 8.381619 6.411727 6.529592 6.146630 6.769433 22 C 9.262776 7.492135 7.596457 7.344970 7.885374 23 C 9.267938 7.684051 7.631081 7.543969 7.934406 24 C 8.384574 6.840134 6.599861 6.599407 6.872798 25 C 7.406756 5.641334 5.344384 5.237345 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424465 4.635645 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747425 5.877626 4.951777 5.672064 37 H 8.621551 6.564239 6.821443 6.313056 7.047301 38 H 10.098440 8.352984 8.558076 8.275879 8.863998 39 H 8.636385 7.297491 6.941209 7.075224 7.214669 40 H 6.860209 5.154820 4.628386 4.613565 4.790867 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021267 5.080635 4.701049 5.099616 5.348147 44 H 2.720721 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237429 6.552719 10.525251 7.368942 28 C 6.127441 8.530598 7.905708 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943541 7.060142 8.909863 7.156911 33 H 5.732499 7.626451 7.224900 11.301359 8.089863 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132969 6.272423 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521053 8.785504 8.671499 13.629895 9.876669 44 H 3.382599 5.142278 5.011113 9.887904 6.132719 45 H 2.554876 3.925601 3.539294 8.134947 4.485701 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482421 4.395245 9.434634 5.581538 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925738 6.715098 27 C 8.701220 9.609103 9.364005 8.141989 7.057322 28 C 10.084503 10.992483 10.722786 9.478697 8.418504 29 C 10.848536 11.856191 11.712665 10.522971 9.381376 30 C 10.332898 11.440595 11.459996 10.364844 9.134177 31 C 8.979208 10.110794 10.191783 9.149165 7.886784 32 H 7.930559 8.381534 8.115100 7.353284 6.843819 33 H 9.104165 10.069967 10.132472 9.232109 8.174411 34 H 5.107215 6.002238 5.849498 4.732813 3.539546 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668635 7.394863 6.411500 42 H 11.925700 12.922297 12.749782 11.539426 10.419760 43 H 11.064799 12.224694 12.326939 11.277431 10.014068 44 H 7.097203 8.255993 8.569513 7.792919 6.556450 45 H 5.425976 6.527315 6.827122 6.108544 4.918091 46 H 6.441716 7.429044 7.308099 6.150829 4.920402 47 H 6.779215 7.935561 8.090680 7.125561 5.813462 48 H 7.832418 8.935366 8.935491 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212632 7.220861 33 H 3.166473 3.691031 4.104778 4.099175 3.622095 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302287 8.313671 9.601725 10.033010 9.219313 37 H 8.341480 9.146015 10.516529 11.167033 10.526933 38 H 10.057759 10.632975 12.018671 12.853065 12.391362 39 H 8.148492 8.179860 9.462071 10.598623 10.582410 40 H 5.896196 6.121852 7.460137 8.471792 8.316534 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747110 8.548881 5.221555 5.207273 37 H 9.149680 8.385532 9.278812 5.635473 6.817838 38 H 11.045409 9.135776 10.909124 7.025674 8.942899 39 H 9.444195 7.408331 9.508965 5.021413 8.084451 40 H 7.128744 6.481379 7.589263 2.755642 5.630264 41 H 3.369568 5.286261 4.249534 3.171776 4.523268 42 H 3.390737 7.995287 4.866318 6.933454 6.065735 43 H 2.136404 8.009666 4.124305 6.557336 4.578002 44 H 2.810309 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421937 6.262543 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746271 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807148 10.090448 7.331088 5.431273 42 H 11.095784 12.250124 13.924526 11.573553 9.489868 43 H 9.732366 11.175784 13.144320 11.547094 9.237923 44 H 6.033378 7.108831 9.063445 8.307970 6.114518 45 H 4.831143 5.527651 7.345659 6.680140 4.606815 46 H 5.808379 6.877566 8.454210 6.377364 4.041433 47 H 5.372534 6.965270 8.864649 7.544066 5.156772 48 H 6.703191 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983257 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191704656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000099 0.000000413 0.000000052 2 9 0.000000291 0.000000890 0.000000544 3 9 -0.000000157 0.000000609 0.000000024 4 8 -0.000000094 0.000000022 -0.000000102 5 7 0.000000555 0.000000023 0.000000307 6 7 0.000000568 -0.000000466 0.000000455 7 7 0.000000515 -0.000000277 0.000000489 8 7 -0.000000259 -0.000000032 -0.000000133 9 7 -0.000000474 -0.000001786 -0.000000985 10 6 0.000000590 -0.000000644 0.000000490 11 6 0.000000641 0.000000103 0.000000629 12 6 0.000000312 0.000000035 0.000000352 13 6 0.000000127 0.000000368 0.000000120 14 6 -0.000000075 0.000000475 0.000000076 15 6 -0.000000343 0.000000655 -0.000000150 16 6 0.000000010 0.000000276 -0.000000026 17 6 -0.000000053 0.000000014 -0.000000108 18 6 -0.000000107 -0.000000216 -0.000000153 19 6 -0.000000340 -0.000001550 -0.000000775 20 6 -0.000000215 -0.000000525 -0.000000324 21 6 -0.000000127 -0.000000725 -0.000000420 22 6 -0.000000146 -0.000001069 -0.000000558 23 6 -0.000000409 -0.000001150 -0.000000689 24 6 -0.000000451 -0.000000974 -0.000000688 25 6 -0.000000316 -0.000000705 -0.000000471 26 6 0.000000064 0.000000540 0.000000211 27 6 -0.000000029 0.000000461 0.000000067 28 6 -0.000000030 0.000000633 0.000000226 29 6 0.000000082 0.000000989 0.000000310 30 6 0.000000176 0.000001046 0.000000452 31 6 0.000000131 0.000000827 0.000000457 32 1 0.000000682 -0.000000783 0.000000400 33 1 0.000000688 0.000000232 0.000000739 34 1 -0.000000125 -0.000000092 -0.000000059 35 1 -0.000000007 0.000000734 0.000000202 36 1 -0.000000059 -0.000000073 -0.000000061 37 1 -0.000000059 -0.000000617 -0.000000233 38 1 -0.000000148 -0.000001211 -0.000000507 39 1 -0.000000497 -0.000001102 -0.000000780 40 1 -0.000000398 -0.000000515 -0.000000533 41 1 -0.000000155 0.000000261 -0.000000080 42 1 0.000000073 0.000001120 0.000000397 43 1 0.000000255 0.000001262 0.000000632 44 1 0.000000428 0.000000360 0.000000477 45 1 0.000000328 0.000000005 0.000000354 46 1 -0.000000490 0.000000489 -0.000000321 47 1 -0.000000485 0.000000803 -0.000000210 48 1 -0.000000370 0.000000868 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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= 6.68D-11 DEPred=-1.07D-11 R=-6.26D+00 Trust test=-6.26D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00264 0.00301 0.00401 0.00462 Eigenvalues --- 0.00807 0.00947 0.01267 0.01432 0.01633 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02077 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02281 0.02299 0.02419 Eigenvalues --- 0.02470 0.02495 0.03110 0.04598 0.04673 Eigenvalues --- 0.04897 0.05103 0.05484 0.05561 0.05583 Eigenvalues --- 0.05728 0.06053 0.06241 0.06646 0.07236 Eigenvalues --- 0.07391 0.08503 0.08624 0.09915 0.12599 Eigenvalues --- 0.15119 0.15517 0.15822 0.15924 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16021 0.16137 0.16191 0.16928 0.18509 Eigenvalues --- 0.19123 0.19286 0.20880 0.21986 0.22082 Eigenvalues --- 0.22295 0.22830 0.23039 0.23360 0.23751 Eigenvalues --- 0.23978 0.24514 0.24701 0.24831 0.24973 Eigenvalues --- 0.25079 0.25140 0.25814 0.26330 0.26440 Eigenvalues --- 0.27285 0.28591 0.29427 0.29620 0.30951 Eigenvalues --- 0.32186 0.33624 0.34445 0.34487 0.34526 Eigenvalues --- 0.34621 0.34685 0.34813 0.35111 0.35356 Eigenvalues --- 0.35416 0.35444 0.35478 0.35494 0.35591 Eigenvalues --- 0.35692 0.35955 0.35983 0.36414 0.37142 Eigenvalues --- 0.39517 0.40683 0.41337 0.41997 0.42345 Eigenvalues --- 0.42892 0.44035 0.45361 0.45728 0.46621 Eigenvalues --- 0.46808 0.46888 0.47214 0.47505 0.47586 Eigenvalues --- 0.47944 0.48586 0.49261 0.51094 0.51608 Eigenvalues --- 0.52408 0.53671 0.54081 0.56077 0.59249 Eigenvalues --- 0.64380 0.67582 1.26600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.75537000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08649126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.248583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352729 -0.045692 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211067 5.092798 6 7 0 2.119618 10.938336 5.949375 7 7 0 2.690753 12.639412 4.570851 8 7 0 -0.488453 7.380321 6.491851 9 7 0 3.765256 4.201910 11.975030 10 6 0 3.039174 11.819618 5.596135 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342814 4.378001 15 6 0 -1.367097 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808752 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684184 11.264260 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365490 10.063858 22 6 0 0.820339 5.789969 10.913497 23 6 0 2.016637 5.276166 10.391302 24 6 0 2.266330 5.347857 9.013788 25 6 0 1.326193 5.922769 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971345 28 6 0 1.298761 9.714400 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875809 6.102688 33 1 0 0.819206 12.621160 3.514927 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976482 4.142131 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020123 6.779539 10.485429 38 1 0 0.631352 5.743179 11.980536 39 1 0 3.191580 4.950853 8.610002 40 1 0 1.514933 5.971672 7.106319 41 1 0 1.959755 8.677238 2.417921 42 1 0 0.455431 10.811358 -0.987684 43 1 0 -1.573381 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497248 3.634459 47 1 0 -2.261062 6.515248 3.636677 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794724 0.000000 5 N 5.444965 3.889963 5.610907 2.849374 0.000000 6 N 5.931008 5.191585 6.206950 3.088516 1.350426 7 N 7.631350 5.337284 5.675147 4.507067 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150268 9.016923 10.175157 10 C 7.212565 5.853087 6.192066 4.070753 2.082825 11 C 6.597604 4.029090 5.272004 3.817866 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778620 4.076003 5.343197 19 C 8.189468 11.583981 12.250049 7.982085 9.175010 20 C 3.983144 7.641962 9.476520 4.753337 6.055175 21 C 4.699787 8.733144 10.833268 6.075902 7.048703 22 C 6.074299 9.959001 11.629707 6.963134 7.959511 23 C 6.765144 10.226127 11.210978 6.768347 8.007233 24 C 6.297209 9.317124 9.905939 5.611663 7.147317 25 C 4.981842 7.997378 8.968453 4.473593 6.123614 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034952 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929461 2.343837 3.609875 4.799048 4.719765 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837455 4.794721 3.124972 33 H 6.782682 3.424321 5.081062 4.308443 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743920 11.363590 6.577998 7.298240 38 H 6.770951 10.821202 12.678316 7.984216 8.807362 39 H 7.122506 9.756667 9.744005 5.799745 7.475705 40 H 4.925970 7.377603 7.958801 3.626027 5.627430 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128863 43 H 7.371083 2.555355 4.509793 5.768628 5.449571 44 H 4.153625 2.315876 6.154668 3.361514 2.072641 45 H 3.494982 3.844205 6.773015 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186734 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962278 0.000000 11 C 2.203732 1.321983 5.672340 11.349289 2.086854 12 C 2.433712 3.603047 3.376435 10.050677 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172541 10.365090 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039318 2.306679 7.760709 7.344406 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252540 10.400558 6.487083 1.163107 9.112927 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543044 8.796582 3.732599 4.832374 7.721777 22 C 7.268859 9.520634 4.877819 3.510173 8.339918 23 C 7.197325 9.410072 5.090055 2.592275 8.176550 24 C 6.376959 8.549069 4.252047 3.511258 7.359438 25 C 5.543394 7.742713 2.871081 4.833950 6.659318 26 C 4.030769 4.384341 4.428573 11.349545 4.665395 27 C 4.406735 4.500223 5.184424 11.515261 4.793933 28 C 5.494142 5.080839 6.533953 12.828821 5.644490 29 C 6.186639 5.536350 7.209795 13.920860 6.317567 30 C 5.925631 5.438105 6.691542 13.794186 6.220029 31 C 4.916579 4.881693 5.366661 12.575045 5.443478 32 H 2.100892 2.150984 6.359925 9.665672 1.081882 33 H 3.232569 2.148952 6.167530 12.293751 3.146768 34 H 3.251703 5.040938 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927699 3.350617 7.717063 8.197394 37 H 6.908643 9.115423 4.073362 5.635861 8.110825 38 H 8.098117 10.329694 5.836083 3.492406 9.136810 39 H 6.639126 8.699397 4.891985 3.494772 7.502437 40 H 5.135359 7.229793 2.524959 5.648040 6.229160 41 H 4.196342 4.568182 4.926725 10.706387 4.597906 42 H 7.135015 6.263846 8.282896 14.922188 7.144158 43 H 6.722187 6.106762 7.453148 14.707891 6.988173 44 H 3.261298 3.957244 4.088088 10.981604 4.117854 45 H 2.521033 4.186617 2.766223 9.226175 3.749585 46 H 5.645383 6.978076 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470232 10.544960 7.750376 48 H 6.088565 6.954195 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504290 2.481298 17 C 7.213434 4.789385 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347085 19 C 10.386765 8.973220 8.930557 8.920799 9.263585 20 C 7.394477 5.368948 5.284208 4.933881 5.478596 21 C 8.381603 6.411709 6.529582 6.146627 6.769433 22 C 9.262768 7.492122 7.596449 7.344967 7.885373 23 C 9.267957 7.684055 7.631083 7.543968 7.934400 24 C 8.384617 6.840153 6.599872 6.599408 6.872788 25 C 7.406797 5.641354 5.344396 5.237347 5.562438 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621511 6.564205 6.821424 6.313050 7.047305 38 H 10.098418 8.352963 8.558064 8.275874 8.864000 39 H 8.636449 7.297522 6.941228 7.075228 7.214656 40 H 6.860273 5.154856 4.628410 4.613569 4.790851 41 H 4.034898 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021261 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368944 28 C 6.127442 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548911 30 C 5.875054 8.223345 7.968248 12.734352 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769879 7.943548 7.060155 8.909904 7.156933 33 H 5.732497 7.626437 7.224897 11.301378 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729838 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272426 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382592 5.142264 5.011104 9.887907 6.132714 45 H 2.554875 3.925592 3.539289 8.134950 4.485699 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395245 9.434626 5.581535 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034268 7.925750 6.715110 27 C 8.701213 9.609098 9.364009 8.142002 7.057335 28 C 10.084496 10.992478 10.722790 9.478710 8.418518 29 C 10.848528 11.856185 11.712668 10.522983 9.381388 30 C 10.332889 11.440588 11.459998 10.364855 9.134188 31 C 8.979197 10.110786 10.191785 9.149175 7.886794 32 H 7.930555 8.381539 8.115136 7.353348 6.843877 33 H 9.104145 10.069955 10.132487 9.232148 8.174447 34 H 5.107207 6.002232 5.849500 4.732825 3.539560 35 H 6.804350 8.074402 8.403554 7.546451 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668640 7.394878 6.411516 42 H 11.925692 12.922292 12.749785 11.539438 10.419772 43 H 11.064789 12.224686 12.326941 11.277441 10.014078 44 H 7.097182 8.255977 8.569513 7.792934 6.556465 45 H 5.425956 6.527300 6.827124 6.108561 4.918110 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779221 7.935564 8.090673 7.125545 5.813446 48 H 7.832418 8.935364 8.935484 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625553 6.449297 7.212613 7.220845 33 H 3.166489 3.691057 4.104805 4.099194 3.622104 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033008 9.219309 37 H 8.341462 9.145999 10.516514 11.167016 10.526914 38 H 10.057747 10.632964 12.018661 12.853054 12.391350 39 H 8.148511 8.179882 9.462093 10.598643 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026386 4.977359 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747115 8.548863 5.221554 5.207273 37 H 9.149661 8.385504 9.278769 5.635457 6.817832 38 H 11.045396 9.135765 10.909099 7.025664 8.942895 39 H 9.444213 7.408421 9.509025 5.021432 8.084456 40 H 7.128764 6.481461 7.589322 2.755671 5.630269 41 H 3.369568 5.286250 4.249564 3.171777 4.523268 42 H 3.390737 7.995267 4.866336 6.933455 6.065732 43 H 2.136404 8.009650 4.124306 6.557336 4.577998 44 H 2.810310 5.155505 2.679641 3.643636 2.559923 45 H 4.108170 4.599317 3.788106 2.557234 3.021672 46 H 4.247584 7.421938 6.262559 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888858 5.746283 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807134 10.090439 7.331112 5.431301 42 H 11.095782 12.250108 13.924515 11.573574 9.489889 43 H 9.732360 11.175764 13.144307 11.547111 9.237940 44 H 6.033363 7.108795 9.063421 8.307997 6.114548 45 H 4.831134 5.527614 7.345635 6.680169 4.606850 46 H 5.808382 6.877570 8.454210 6.377346 4.041411 47 H 5.372542 6.965284 8.864656 7.544044 5.156746 48 H 6.703195 8.112407 9.924596 8.087620 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188922862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3556 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000017 0.000000354 0.000000152 2 9 0.000000271 0.000000918 0.000000521 3 9 -0.000000134 0.000000590 0.000000031 4 8 -0.000000026 0.000000033 -0.000000107 5 7 0.000000373 -0.000000189 0.000000580 6 7 0.000000414 -0.000000350 0.000000235 7 7 0.000000926 -0.000000276 0.000000698 8 7 -0.000000106 0.000000006 -0.000000230 9 7 -0.000000445 -0.000001789 -0.000000960 10 6 0.000000618 -0.000000445 0.000000371 11 6 0.000000595 -0.000000111 0.000000600 12 6 0.000000407 0.000000214 0.000000349 13 6 -0.000000002 0.000000315 0.000000156 14 6 -0.000000100 0.000000474 0.000000048 15 6 -0.000000405 0.000000703 -0.000000144 16 6 -0.000000145 0.000000249 0.000000004 17 6 -0.000000141 0.000000037 -0.000000094 18 6 -0.000000187 -0.000000197 -0.000000181 19 6 -0.000000414 -0.000001511 -0.000000844 20 6 -0.000000201 -0.000000535 -0.000000399 21 6 -0.000000174 -0.000000744 -0.000000329 22 6 -0.000000230 -0.000001062 -0.000000498 23 6 -0.000000278 -0.000001221 -0.000000635 24 6 -0.000000374 -0.000000988 -0.000000657 25 6 -0.000000340 -0.000000630 -0.000000551 26 6 0.000000071 0.000000523 0.000000212 27 6 -0.000000054 0.000000450 0.000000107 28 6 -0.000000091 0.000000716 0.000000116 29 6 0.000000086 0.000000943 0.000000373 30 6 0.000000181 0.000001027 0.000000514 31 6 0.000000170 0.000000838 0.000000347 32 1 0.000000629 -0.000000796 0.000000383 33 1 0.000000619 0.000000293 0.000000656 34 1 -0.000000106 -0.000000102 -0.000000091 35 1 0.000000031 0.000000708 0.000000233 36 1 -0.000000088 -0.000000043 -0.000000109 37 1 -0.000000041 -0.000000665 -0.000000233 38 1 -0.000000169 -0.000001220 -0.000000511 39 1 -0.000000481 -0.000001080 -0.000000800 40 1 -0.000000369 -0.000000511 -0.000000509 41 1 -0.000000133 0.000000227 -0.000000042 42 1 0.000000070 0.000001124 0.000000406 43 1 0.000000272 0.000001262 0.000000626 44 1 0.000000451 0.000000343 0.000000559 45 1 0.000000329 -0.000000012 0.000000293 46 1 -0.000000460 0.000000474 -0.000000309 47 1 -0.000000463 0.000000803 -0.000000223 48 1 -0.000000372 0.000000853 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000528 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 0.000000031 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= -4.55D-11 DEPred=-7.25D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00256 0.00306 0.00402 0.00491 Eigenvalues --- 0.00800 0.00944 0.01260 0.01433 0.01632 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02281 0.02298 0.02418 Eigenvalues --- 0.02469 0.02494 0.03109 0.04594 0.04674 Eigenvalues --- 0.04884 0.05100 0.05486 0.05560 0.05580 Eigenvalues --- 0.05770 0.06036 0.06215 0.06644 0.07246 Eigenvalues --- 0.07392 0.08499 0.08605 0.09903 0.12599 Eigenvalues --- 0.15119 0.15518 0.15803 0.15921 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16021 0.16134 0.16197 0.16937 0.18480 Eigenvalues --- 0.19087 0.19282 0.20868 0.21985 0.22080 Eigenvalues --- 0.22220 0.22769 0.23030 0.23369 0.23761 Eigenvalues --- 0.23978 0.24501 0.24699 0.24832 0.24974 Eigenvalues --- 0.25078 0.25137 0.25816 0.26305 0.26464 Eigenvalues --- 0.27292 0.28601 0.29426 0.29650 0.30959 Eigenvalues --- 0.32178 0.33624 0.34439 0.34484 0.34522 Eigenvalues --- 0.34595 0.34685 0.34813 0.35107 0.35355 Eigenvalues --- 0.35416 0.35444 0.35478 0.35495 0.35589 Eigenvalues --- 0.35693 0.35968 0.35983 0.36409 0.37111 Eigenvalues --- 0.39512 0.40648 0.41320 0.41995 0.42344 Eigenvalues --- 0.42874 0.44020 0.45357 0.45645 0.46616 Eigenvalues --- 0.46809 0.46880 0.47147 0.47519 0.47591 Eigenvalues --- 0.47946 0.48614 0.49250 0.50986 0.51587 Eigenvalues --- 0.52344 0.53668 0.54066 0.56092 0.59240 Eigenvalues --- 0.64447 0.67551 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.65433336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08778917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13049 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99883 0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 0.00000 0.00000 -0.00000 -0.00000 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 -0.00000 -0.00000 -1.07956 D48 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D49 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D50 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 D51 -1.05744 -0.00000 0.00000 0.00000 0.00000 -1.05744 D52 -2.11046 0.00000 0.00000 0.00000 0.00000 -2.11046 D53 1.04484 0.00000 0.00000 0.00000 0.00000 1.04484 D54 1.00754 -0.00000 0.00000 -0.00000 -0.00000 1.00754 D55 3.10268 -0.00000 0.00000 -0.00000 -0.00000 3.10268 D56 -1.09009 -0.00000 0.00000 -0.00000 -0.00000 -1.09009 D57 -1.13224 -0.00000 0.00000 -0.00000 -0.00000 -1.13224 D58 0.96290 -0.00000 0.00000 -0.00000 -0.00000 0.96290 D59 3.05332 0.00000 0.00000 -0.00000 -0.00000 3.05332 D60 3.08641 0.00000 0.00000 -0.00000 -0.00000 3.08641 D61 -1.10164 -0.00000 0.00000 -0.00000 -0.00000 -1.10164 D62 0.98878 0.00000 0.00000 -0.00000 -0.00000 0.98877 D63 2.36211 0.00000 0.00000 0.00001 0.00001 2.36212 D64 -0.80772 0.00000 0.00000 0.00001 0.00001 -0.80772 D65 -1.77013 0.00000 0.00000 0.00001 0.00001 -1.77012 D66 1.34322 0.00000 0.00000 0.00001 0.00001 1.34323 D67 0.30181 0.00000 0.00000 0.00001 0.00001 0.30182 D68 -2.86802 0.00000 0.00000 0.00001 0.00001 -2.86802 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86916 0.00000 0.00000 0.00002 0.00002 2.86918 D74 -0.27376 0.00000 0.00000 0.00002 0.00002 -0.27374 D75 -0.28844 0.00000 0.00000 0.00002 0.00002 -0.28842 D76 2.85182 0.00000 0.00000 0.00002 0.00002 2.85184 D77 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D83 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.968494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998398 10.815038 2.790371 3 9 0 2.386534 9.352720 -0.045695 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949388 7 7 0 2.690777 12.639386 4.570851 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039182 11.819601 5.596146 11 6 0 1.470184 12.222792 4.280606 12 6 0 -0.110305 10.438751 5.112233 13 6 0 -0.053786 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474116 7.894579 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110088 6.365463 10.063854 22 6 0 0.820328 5.789947 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266348 5.347897 9.013792 25 6 0 1.326208 5.922803 8.172839 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185571 9.288435 1.971343 28 6 0 1.298755 9.714395 0.656569 29 6 0 0.333102 10.497239 0.042740 30 6 0 -0.785515 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102707 33 1 0 0.819239 12.621139 3.514911 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069883 8.959578 37 1 0 -1.020150 6.779485 10.485423 38 1 0 0.631330 5.743134 11.980529 39 1 0 3.191610 4.950918 8.610009 40 1 0 1.514958 5.971728 7.106326 41 1 0 1.959747 8.677232 2.417919 42 1 0 0.455427 10.811355 -0.987686 43 1 0 -1.573381 11.472714 0.357953 44 1 0 -0.940696 11.088950 4.832313 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485819 6.497252 3.634455 47 1 0 -2.261074 6.515256 3.636679 48 1 0 -1.369394 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444974 3.889968 5.610909 2.849369 0.000000 6 N 5.931010 5.191591 6.206966 3.088519 1.350426 7 N 7.631360 5.337295 5.675142 4.507054 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150262 9.016919 10.175139 10 C 7.212569 5.853096 6.192077 4.070748 2.082826 11 C 6.597618 4.029098 5.271991 3.817851 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715818 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232562 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923945 18 C 2.543405 6.357610 8.778618 4.076002 5.343195 19 C 8.189469 11.583980 12.250044 7.982082 9.174994 20 C 3.983144 7.641963 9.476517 4.753336 6.055169 21 C 4.699786 8.733155 10.833273 6.075910 7.048717 22 C 6.074299 9.959010 11.629710 6.963140 7.959519 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317116 9.905925 5.611651 7.147283 25 C 4.981844 7.997370 8.968440 4.473579 6.123580 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649260 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928167 6.837473 4.794719 3.124972 33 H 6.782701 3.424330 5.081033 4.308424 2.136281 34 H 4.104964 4.782221 5.739477 0.977566 3.239584 35 H 2.844741 2.291909 6.230520 3.357058 4.115882 36 H 2.449027 7.254363 10.607631 6.044065 6.847547 37 H 4.424021 8.743939 11.363603 6.578014 7.298274 38 H 6.770949 10.821214 12.678325 7.984227 8.807381 39 H 7.122508 9.756652 9.743984 5.799724 7.475654 40 H 4.925973 7.377587 7.958778 3.625998 5.627376 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153642 2.315877 6.154666 3.361514 2.072642 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627843 5.186465 47 H 3.464352 4.390144 6.573533 3.944379 5.962190 48 H 4.611212 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299761 4.420369 2.971711 10.014502 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943032 3.172545 10.365098 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028374 8.039322 2.306679 7.760711 7.344405 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543052 8.796593 3.732601 4.832374 7.721783 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376915 8.549016 4.252045 3.511258 7.359383 25 C 5.543351 7.742664 2.871079 4.833950 6.659267 26 C 4.030779 4.384340 4.428572 11.349541 4.665402 27 C 4.406749 4.500218 5.184422 11.515256 4.793941 28 C 5.494157 5.080836 6.533951 12.828816 5.644501 29 C 6.186653 5.536353 7.209795 13.920855 6.317580 30 C 5.925643 5.438112 6.691542 13.794183 6.220042 31 C 4.916588 4.881699 5.366661 12.575042 5.443488 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927706 3.350617 7.717066 8.197394 37 H 6.908671 9.115458 4.073367 5.635861 8.110855 38 H 8.098131 10.329712 5.836086 3.492406 9.136824 39 H 6.639065 8.699320 4.891983 3.494773 7.502360 40 H 5.135295 7.229719 2.524954 5.648040 6.229086 41 H 4.196355 4.568171 4.926721 10.706382 4.597911 42 H 7.135029 6.263850 8.282895 14.922183 7.144172 43 H 6.722197 6.106773 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818324 3.915602 4.672956 18 C 6.677296 4.387644 4.271200 3.671005 4.347086 19 C 10.386742 8.973215 8.930555 8.920800 9.263592 20 C 7.394469 5.368949 5.284208 4.933881 5.478599 21 C 8.381618 6.411726 6.529592 6.146630 6.769433 22 C 9.262775 7.492134 7.596456 7.344970 7.885375 23 C 9.267938 7.684051 7.631081 7.543969 7.934406 24 C 8.384575 6.840134 6.599861 6.599407 6.872798 25 C 7.406758 5.641335 5.344384 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728962 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131228 5.747425 5.877626 4.951777 5.672064 37 H 8.621549 6.564237 6.821442 6.313056 7.047301 38 H 10.098438 8.352983 8.558075 8.275878 8.863999 39 H 8.636387 7.297492 6.941209 7.075224 7.214669 40 H 6.860211 5.154821 4.628387 4.613565 4.790867 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176642 6.058325 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552719 10.525251 7.368942 28 C 6.127441 8.530598 7.905708 11.859847 8.748797 29 C 6.579268 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223349 7.968249 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943542 7.060142 8.909863 7.156911 33 H 5.732499 7.626451 7.224899 11.301359 8.089863 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671499 13.629895 9.876669 44 H 3.382599 5.142278 5.011113 9.887904 6.132719 45 H 2.554876 3.925601 3.539294 8.134947 4.485701 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482421 4.395245 9.434634 5.581538 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034266 7.925739 6.715099 27 C 8.701220 9.609103 9.364005 8.141990 7.057322 28 C 10.084503 10.992483 10.722787 9.478698 8.418505 29 C 10.848535 11.856191 11.712665 10.522971 9.381376 30 C 10.332898 11.440594 11.459996 10.364844 9.134178 31 C 8.979207 10.110793 10.191783 9.149165 7.886784 32 H 7.930558 8.381533 8.115100 7.353286 6.843821 33 H 9.104163 10.069966 10.132472 9.232110 8.174412 34 H 5.107215 6.002237 5.849498 4.732813 3.539547 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668636 7.394864 6.411501 42 H 11.925699 12.922297 12.749782 11.539426 10.419760 43 H 11.064799 12.224693 12.326939 11.277431 10.014069 44 H 7.097202 8.255992 8.569513 7.792920 6.556451 45 H 5.425975 6.527314 6.827122 6.108544 4.918091 46 H 6.441717 7.429044 7.308099 6.150829 4.920402 47 H 6.779215 7.935562 8.090680 7.125561 5.813462 48 H 7.832419 8.935366 8.935491 7.822528 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212631 7.220860 33 H 3.166474 3.691032 4.104780 4.099177 3.622096 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302287 8.313671 9.601725 10.033010 9.219313 37 H 8.341479 9.146014 10.516529 11.167032 10.526932 38 H 10.057758 10.632974 12.018670 12.853064 12.391361 39 H 8.148492 8.179861 9.462072 10.598624 10.582411 40 H 5.896197 6.121853 7.460138 8.471793 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026377 4.977343 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859565 8.747110 8.548881 5.221555 5.207273 37 H 9.149679 8.385530 9.278810 5.635472 6.817838 38 H 11.045408 9.135775 10.909123 7.025673 8.942899 39 H 9.444196 7.408333 9.508967 5.021413 8.084451 40 H 7.128745 6.481381 7.589265 2.755643 5.630264 41 H 3.369568 5.286260 4.249536 3.171776 4.523268 42 H 3.390737 7.995286 4.866319 6.933455 6.065734 43 H 2.136404 8.009666 4.124306 6.557336 4.578001 44 H 2.810309 5.155505 2.679649 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513094 48 H 3.063717 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807147 10.090448 7.331090 5.431275 42 H 11.095784 12.250123 13.924525 11.573554 9.489869 43 H 9.732365 11.175783 13.144319 11.547095 9.237923 44 H 6.033378 7.108830 9.063444 8.307971 6.114519 45 H 4.831143 5.527649 7.345658 6.680141 4.606816 46 H 5.808379 6.877566 8.454210 6.377364 4.041432 47 H 5.372534 6.965271 8.864649 7.544066 5.156772 48 H 6.703191 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896411 6.871724 5.983257 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191622333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2672 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000054 0.000000401 0.000000074 2 9 0.000000271 0.000000899 0.000000545 3 9 -0.000000159 0.000000609 0.000000030 4 8 -0.000000075 0.000000030 -0.000000105 5 7 0.000000498 -0.000000043 0.000000342 6 7 0.000000559 -0.000000472 0.000000441 7 7 0.000000591 -0.000000328 0.000000595 8 7 -0.000000211 -0.000000019 -0.000000208 9 7 -0.000000437 -0.000001805 -0.000000951 10 6 0.000000613 -0.000000538 0.000000399 11 6 0.000000655 0.000000115 0.000000615 12 6 0.000000318 0.000000066 0.000000354 13 6 0.000000097 0.000000342 0.000000125 14 6 -0.000000086 0.000000473 0.000000086 15 6 -0.000000356 0.000000663 -0.000000148 16 6 -0.000000029 0.000000282 -0.000000028 17 6 -0.000000113 0.000000031 -0.000000107 18 6 -0.000000153 -0.000000207 -0.000000135 19 6 -0.000000558 -0.000001419 -0.000000974 20 6 -0.000000197 -0.000000533 -0.000000327 21 6 -0.000000133 -0.000000732 -0.000000344 22 6 -0.000000027 -0.000001123 -0.000000591 23 6 -0.000000312 -0.000001210 -0.000000608 24 6 -0.000000451 -0.000000997 -0.000000535 25 6 -0.000000268 -0.000000722 -0.000000495 26 6 0.000000064 0.000000543 0.000000216 27 6 -0.000000028 0.000000462 0.000000065 28 6 -0.000000042 0.000000653 0.000000200 29 6 0.000000081 0.000000979 0.000000332 30 6 0.000000186 0.000001040 0.000000452 31 6 0.000000153 0.000000829 0.000000427 32 1 0.000000657 -0.000000797 0.000000394 33 1 0.000000662 0.000000243 0.000000722 34 1 -0.000000126 -0.000000095 -0.000000065 35 1 0.000000002 0.000000723 0.000000209 36 1 -0.000000056 -0.000000068 -0.000000068 37 1 -0.000000060 -0.000000605 -0.000000237 38 1 -0.000000159 -0.000001190 -0.000000531 39 1 -0.000000525 -0.000001098 -0.000000797 40 1 -0.000000406 -0.000000520 -0.000000544 41 1 -0.000000147 0.000000253 -0.000000071 42 1 0.000000071 0.000001119 0.000000402 43 1 0.000000258 0.000001260 0.000000632 44 1 0.000000434 0.000000354 0.000000489 45 1 0.000000330 0.000000001 0.000000353 46 1 -0.000000483 0.000000483 -0.000000320 47 1 -0.000000478 0.000000805 -0.000000213 48 1 -0.000000370 0.000000864 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000529 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 0.000000039 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= 4.77D-11 DEPred=-6.97D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00267 0.00298 0.00397 0.00454 Eigenvalues --- 0.00809 0.00951 0.01272 0.01432 0.01633 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02077 Eigenvalues --- 0.02128 0.02142 0.02156 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02255 0.02281 0.02299 0.02420 Eigenvalues --- 0.02469 0.02496 0.03115 0.04596 0.04672 Eigenvalues --- 0.04906 0.05103 0.05483 0.05560 0.05584 Eigenvalues --- 0.05714 0.06064 0.06248 0.06644 0.07240 Eigenvalues --- 0.07390 0.08503 0.08625 0.09921 0.12597 Eigenvalues --- 0.15116 0.15514 0.15815 0.15920 0.15952 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16024 0.16138 0.16187 0.16930 0.18537 Eigenvalues --- 0.19124 0.19272 0.20859 0.21984 0.22079 Eigenvalues --- 0.22348 0.22852 0.23041 0.23360 0.23755 Eigenvalues --- 0.23976 0.24519 0.24701 0.24833 0.24974 Eigenvalues --- 0.25080 0.25138 0.25813 0.26338 0.26442 Eigenvalues --- 0.27284 0.28601 0.29428 0.29639 0.30953 Eigenvalues --- 0.32183 0.33632 0.34444 0.34487 0.34526 Eigenvalues --- 0.34620 0.34685 0.34812 0.35109 0.35357 Eigenvalues --- 0.35416 0.35443 0.35476 0.35495 0.35593 Eigenvalues --- 0.35693 0.35962 0.35984 0.36416 0.37108 Eigenvalues --- 0.39546 0.40628 0.41314 0.41964 0.42355 Eigenvalues --- 0.42891 0.44063 0.45360 0.45778 0.46635 Eigenvalues --- 0.46808 0.46888 0.47263 0.47514 0.47608 Eigenvalues --- 0.47947 0.48628 0.49286 0.51035 0.51643 Eigenvalues --- 0.52417 0.53676 0.54073 0.56079 0.59235 Eigenvalues --- 0.64428 0.67566 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.06145674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08426546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 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D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.436811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965196 7.978188 6.697039 2 9 0 -1.998398 10.815028 2.790369 3 9 0 2.386547 9.352734 -0.045689 4 8 0 1.084110 8.429514 4.475450 5 7 0 1.111872 11.211069 5.092799 6 7 0 2.119616 10.938339 5.949372 7 7 0 2.690743 12.639422 4.570855 8 7 0 -0.488452 7.380318 6.491849 9 7 0 3.765253 4.201903 11.975028 10 6 0 3.039169 11.819625 5.596134 11 6 0 1.470153 12.222817 4.280617 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053781 9.196366 4.180117 14 6 0 -1.351943 8.342811 4.378000 15 6 0 -1.367092 7.117272 3.454777 16 6 0 -1.474111 7.894575 5.808750 17 6 0 -2.183376 7.277748 8.053092 18 6 0 -0.863480 7.031233 7.771735 19 6 0 2.981011 4.684178 11.264258 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110066 6.365506 10.063860 22 6 0 0.820347 5.789983 10.913499 23 6 0 2.016636 5.276161 10.391300 24 6 0 2.266321 5.347837 9.013784 25 6 0 1.326185 5.922750 8.172832 26 6 0 0.068958 9.647073 2.728423 27 6 0 1.185580 9.288441 1.971347 28 6 0 1.298765 9.714403 0.656573 29 6 0 0.333109 10.497242 0.042743 30 6 0 -0.785512 10.862263 0.785313 31 6 0 -0.896473 10.436316 2.099191 32 1 0 3.993483 11.875818 6.102686 33 1 0 0.819195 12.621167 3.514934 34 1 0 0.904853 7.986687 5.328332 35 1 0 -2.211276 8.976478 4.142129 36 1 0 -2.733572 7.069901 8.959583 37 1 0 -1.020107 6.779570 10.485432 38 1 0 0.631366 5.743206 11.980539 39 1 0 3.191564 4.950818 8.609997 40 1 0 1.514918 5.971642 7.106315 41 1 0 1.959758 8.677242 2.417923 42 1 0 0.455434 10.811359 -0.987683 43 1 0 -1.573380 11.472707 0.357952 44 1 0 -0.940706 11.088940 4.832316 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485803 6.497245 3.634460 47 1 0 -2.261057 6.515244 3.636675 48 1 0 -1.369374 7.424930 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794723 0.000000 5 N 5.444960 3.889962 5.610905 2.849375 0.000000 6 N 5.931005 5.191584 6.206944 3.088515 1.350426 7 N 7.631344 5.337282 5.675150 4.507072 2.192134 8 N 2.556133 5.270495 7.409146 2.763988 4.380985 9 N 9.349677 12.700829 13.150268 9.016923 10.175162 10 C 7.212561 5.853085 6.192063 4.070755 2.082825 11 C 6.597598 4.029088 5.272009 3.817871 1.345972 12 C 4.088562 3.016211 5.832486 2.422633 1.445885 13 C 4.036730 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715827 3.809644 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343723 9.527855 4.980216 5.923935 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583982 12.250049 7.982086 9.175015 20 C 3.983144 7.641961 9.476520 4.753337 6.055177 21 C 4.699787 8.733139 10.833263 6.075896 7.048693 22 C 6.074300 9.958998 11.629702 6.963129 7.959504 23 C 6.765144 10.226128 11.210978 6.768347 8.007237 24 C 6.297208 9.317129 9.905943 5.611670 7.147333 25 C 4.981841 7.997383 8.968458 4.473600 6.123630 26 C 5.266990 2.375272 3.626783 2.359043 3.020599 27 C 6.424785 3.624773 2.348380 2.649261 3.666796 28 C 7.594934 4.078694 1.344339 4.034952 4.685620 29 C 7.842455 3.617508 2.352515 4.948575 5.159368 30 C 6.929460 2.343837 3.609875 4.799048 4.719763 31 C 5.609119 1.354766 4.068523 3.687353 3.687191 32 H 7.997999 6.928157 6.837450 4.794722 3.124972 33 H 6.782674 3.424318 5.081071 4.308448 2.136281 34 H 4.104962 4.782221 5.739477 0.977566 3.239594 35 H 2.844740 2.291907 6.230519 3.357059 4.115882 36 H 2.449029 7.254354 10.607632 6.044062 6.847534 37 H 4.424023 8.743910 11.363581 6.577988 7.298220 38 H 6.770951 10.821195 12.678309 7.984209 8.807348 39 H 7.122505 9.756676 9.744014 5.799756 7.475730 40 H 4.925968 7.377612 7.958811 3.626042 5.627458 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875952 4.504996 2.596948 5.992849 6.128861 43 H 7.371081 2.555354 4.509793 5.768628 5.449569 44 H 4.153617 2.315877 6.154669 3.361514 2.072641 45 H 3.494976 3.844206 6.773014 2.723599 2.043562 46 H 4.209510 4.652277 5.472450 2.627842 5.186468 47 H 3.464368 4.390145 6.573536 3.944378 5.962190 48 H 4.611221 3.469288 4.882163 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444751 6.438608 0.000000 9 N 9.186742 11.276883 7.632928 0.000000 10 C 1.321749 1.358184 5.740545 9.962288 0.000000 11 C 2.203732 1.321983 5.672343 11.349296 2.086854 12 C 2.433712 3.603048 3.376435 10.050679 3.472779 13 C 3.299756 4.420376 2.971712 10.014506 4.295688 14 C 4.610607 5.902658 2.477976 10.052246 5.731837 15 C 5.742882 6.943040 3.172539 10.365087 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028375 8.039313 2.306679 7.760708 7.344403 18 C 5.242647 7.370883 1.378628 6.862795 6.549245 19 C 8.252547 10.400567 6.487082 1.163107 9.112937 20 C 5.632520 7.872646 2.462875 5.393381 6.856327 21 C 6.543034 8.796571 3.732597 4.832374 7.721766 22 C 7.268852 9.520626 4.877818 3.510173 8.339911 23 C 7.197331 9.410080 5.090055 2.592275 8.176559 24 C 6.376978 8.549092 4.252048 3.511257 7.359461 25 C 5.543413 7.742734 2.871082 4.833949 6.659341 26 C 4.030766 4.384342 4.428573 11.349545 4.665394 27 C 4.406731 4.500226 5.184424 11.515261 4.793931 28 C 5.494137 5.080841 6.533953 12.828821 5.644487 29 C 6.186634 5.536350 7.209795 13.920860 6.317564 30 C 5.925628 5.438104 6.691542 13.794187 6.220026 31 C 4.916576 4.881692 5.366661 12.575045 5.443476 32 H 2.100892 2.150984 6.359930 9.665685 1.081882 33 H 3.232569 2.148952 6.167533 12.293758 3.146768 34 H 3.251705 5.040943 1.913833 8.166092 4.395274 35 H 5.086419 6.134392 3.322203 10.948506 6.145307 36 H 6.897798 8.927692 3.350617 7.717062 8.197390 37 H 6.908622 9.115399 4.073360 5.635861 8.110802 38 H 8.098103 10.329678 5.836082 3.492405 9.136794 39 H 6.639156 8.699432 4.891987 3.494772 7.502473 40 H 5.135392 7.229828 2.524961 5.648040 6.229197 41 H 4.196338 4.568186 4.926725 10.706387 4.597905 42 H 7.135010 6.263846 8.282896 14.922188 7.144154 43 H 6.722183 6.106760 7.453148 14.707891 6.988169 44 H 3.261298 3.957244 4.088087 10.981606 4.117854 45 H 2.521034 4.186616 2.766224 9.226177 3.749586 46 H 5.645382 6.978081 2.990735 9.638732 6.678422 47 H 6.640981 7.930862 3.470231 10.544956 7.750376 48 H 6.088563 6.954197 4.179700 11.327544 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389967 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899031 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969495 2.522785 1.504289 2.481299 17 C 7.213428 4.789380 4.818320 3.915602 4.672962 18 C 6.677297 4.387638 4.271198 3.671004 4.347085 19 C 10.386771 8.973222 8.930558 8.920798 9.263581 20 C 7.394479 5.368948 5.284208 4.933880 5.478595 21 C 8.381593 6.411700 6.529577 6.146625 6.769434 22 C 9.262760 7.492115 7.596445 7.344965 7.885373 23 C 9.267962 7.684056 7.631083 7.543967 7.934397 24 C 8.384636 6.840163 6.599878 6.599409 6.872783 25 C 7.406815 5.641365 5.344403 5.237348 5.562433 26 C 3.317696 2.518222 1.524997 2.537945 2.998287 27 C 3.744899 3.587159 2.534395 3.622874 3.664789 28 C 4.410806 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635648 31 C 3.681185 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596361 4.874736 5.922528 34 H 4.400235 2.662677 1.923721 2.474487 3.070477 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131210 5.747410 5.877621 4.951777 5.672071 37 H 8.621489 6.564188 6.821414 6.313047 7.047307 38 H 10.098402 8.352951 8.558056 8.275872 8.864001 39 H 8.636478 7.297538 6.941238 7.075229 7.214649 40 H 6.860303 5.154876 4.628423 4.613571 4.790843 41 H 4.034904 3.827192 2.725649 3.862786 3.817919 42 H 5.547689 6.137418 5.438167 6.176641 6.058328 43 H 5.021260 5.080635 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084854 4.226139 2.787407 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881817 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452408 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452724 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248104 5.757348 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368944 28 C 6.127442 8.530597 7.905708 11.859852 8.748799 29 C 6.579268 8.992415 8.554669 12.912223 9.548910 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533757 6.861604 6.616150 11.494365 7.770744 32 H 6.769880 7.943546 7.060157 8.909916 7.156937 33 H 5.732497 7.626430 7.224896 11.301384 8.089868 34 H 2.428736 4.179004 3.163876 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741834 2.729838 4.583250 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785497 8.671495 13.629898 9.876667 44 H 3.382590 5.142258 5.011101 9.887908 6.132713 45 H 2.554874 3.925587 3.539287 8.134951 4.485698 46 H 2.767096 4.797421 4.188654 8.574370 5.084861 47 H 2.690678 4.482431 4.395246 9.434623 5.581535 48 H 3.436327 5.707079 5.403613 10.242136 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079493 9.034268 7.925755 6.715116 27 C 8.701208 9.609094 9.364009 8.142008 7.057341 28 C 10.084491 10.992473 10.722790 9.478715 8.418523 29 C 10.848523 11.856181 11.712668 10.522988 9.381393 30 C 10.332884 11.440583 11.459998 10.364860 9.134193 31 C 8.979192 10.110782 10.191785 9.149180 7.886799 32 H 7.930546 8.381532 8.115146 7.353374 6.843902 33 H 9.104134 10.069947 10.132492 9.232165 8.174463 34 H 5.107203 6.002228 5.849501 4.732831 3.539567 35 H 6.804349 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668640 7.394883 6.411522 42 H 11.925687 12.922287 12.749785 11.539443 10.419776 43 H 11.064784 12.224682 12.326941 11.277445 10.014082 44 H 7.097172 8.255970 8.569514 7.792943 6.556474 45 H 5.425945 6.527292 6.827124 6.108571 4.918120 46 H 6.441717 7.429041 7.308087 6.150809 4.920382 47 H 6.779225 7.935567 8.090670 7.125538 5.813439 48 H 7.832418 8.935363 8.935481 7.822513 6.540314 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220841 33 H 3.166494 3.691065 4.104813 4.099200 3.622107 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302283 8.313670 9.601724 10.033008 9.219308 37 H 8.341452 9.145990 10.516505 11.167007 10.526905 38 H 10.057740 10.632957 12.018653 12.853046 12.391343 39 H 8.148520 8.179891 9.462102 10.598652 10.582438 40 H 5.896230 6.121888 7.460170 8.471823 8.316562 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324166 3.653798 4.733138 5.437925 5.221192 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026390 4.977364 0.000000 35 H 2.834331 7.123833 4.781306 3.478078 0.000000 36 H 7.859559 8.747112 8.548854 5.221553 5.207273 37 H 9.149651 8.385481 9.278746 5.635449 6.817828 38 H 11.045389 9.135749 10.909084 7.025658 8.942893 39 H 9.444222 7.408461 9.509051 5.021441 8.084458 40 H 7.128774 6.481500 7.589350 2.755687 5.630272 41 H 3.369568 5.286247 4.249572 3.171777 4.523268 42 H 3.390737 7.995261 4.866342 6.933455 6.065732 43 H 2.136404 8.009646 4.124307 6.557336 4.577998 44 H 2.810311 5.155506 2.679639 3.643637 2.559923 45 H 4.108171 4.599318 3.788104 2.557235 3.021674 46 H 4.247586 7.421939 6.262565 2.649823 3.062937 47 H 4.427274 8.598618 6.839961 3.879412 2.513092 48 H 3.063721 7.888857 5.746288 3.745140 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807125 10.090432 7.331122 5.431313 42 H 11.095782 12.250098 13.924508 11.573582 9.489898 43 H 9.732359 11.175755 13.144300 11.547120 9.237949 44 H 6.033356 7.108776 9.063409 8.308012 6.114564 45 H 4.831128 5.527595 7.345623 6.680184 4.606870 46 H 5.808385 6.877572 8.454211 6.377337 4.041400 47 H 5.372547 6.965292 8.864661 7.544033 5.156733 48 H 6.703198 8.112409 9.924596 8.087614 5.702764 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772105 0.000000 46 H 3.494727 6.392317 6.055869 4.767122 4.408841 47 H 4.896414 6.871726 5.983257 4.908317 4.823645 48 H 3.556901 5.129991 4.541119 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188561746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000017 0.000000340 0.000000191 2 9 0.000000323 0.000000897 0.000000501 3 9 -0.000000105 0.000000583 0.000000012 4 8 -0.000000026 0.000000009 -0.000000131 5 7 0.000000447 -0.000000083 0.000000615 6 7 0.000000389 -0.000000367 0.000000267 7 7 0.000000883 -0.000000215 0.000000582 8 7 -0.000000085 -0.000000016 -0.000000158 9 7 -0.000000436 -0.000001799 -0.000000955 10 6 0.000000567 -0.000000557 0.000000432 11 6 0.000000495 -0.000000183 0.000000569 12 6 0.000000487 0.000000213 0.000000309 13 6 0.000000029 0.000000358 0.000000168 14 6 -0.000000071 0.000000402 0.000000023 15 6 -0.000000438 0.000000733 -0.000000145 16 6 -0.000000224 0.000000277 0.000000013 17 6 -0.000000069 0.000000065 -0.000000168 18 6 -0.000000156 -0.000000254 -0.000000096 19 6 -0.000000326 -0.000001557 -0.000000763 20 6 -0.000000225 -0.000000500 -0.000000481 21 6 -0.000000178 -0.000000744 -0.000000387 22 6 -0.000000307 -0.000001024 -0.000000478 23 6 -0.000000290 -0.000001216 -0.000000645 24 6 -0.000000389 -0.000000964 -0.000000752 25 6 -0.000000385 -0.000000597 -0.000000537 26 6 0.000000098 0.000000506 0.000000170 27 6 -0.000000040 0.000000429 0.000000116 28 6 -0.000000137 0.000000729 0.000000125 29 6 0.000000120 0.000000937 0.000000349 30 6 0.000000155 0.000001025 0.000000569 31 6 0.000000086 0.000000871 0.000000332 32 1 0.000000667 -0.000000786 0.000000406 33 1 0.000000660 0.000000305 0.000000690 34 1 -0.000000125 -0.000000102 -0.000000050 35 1 0.000000050 0.000000742 0.000000229 36 1 -0.000000109 -0.000000048 -0.000000105 37 1 -0.000000040 -0.000000684 -0.000000226 38 1 -0.000000172 -0.000001231 -0.000000502 39 1 -0.000000468 -0.000001077 -0.000000795 40 1 -0.000000354 -0.000000518 -0.000000489 41 1 -0.000000158 0.000000240 -0.000000038 42 1 0.000000071 0.000001128 0.000000399 43 1 0.000000270 0.000001266 0.000000618 44 1 0.000000458 0.000000339 0.000000578 45 1 0.000000320 0.000000005 0.000000292 46 1 -0.000000446 0.000000483 -0.000000302 47 1 -0.000000460 0.000000792 -0.000000232 48 1 -0.000000371 0.000000845 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000529 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 0.000000042 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= -6.18D-11 DEPred=-1.44D-11 R= 4.30D+00 Trust test= 4.30D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00256 0.00306 0.00403 0.00492 Eigenvalues --- 0.00799 0.00944 0.01259 0.01436 0.01631 Eigenvalues --- 0.01797 0.01923 0.02041 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02282 0.02298 0.02419 Eigenvalues --- 0.02469 0.02494 0.03108 0.04593 0.04675 Eigenvalues --- 0.04879 0.05100 0.05485 0.05561 0.05579 Eigenvalues --- 0.05774 0.06043 0.06218 0.06643 0.07247 Eigenvalues --- 0.07391 0.08498 0.08606 0.09901 0.12598 Eigenvalues --- 0.15117 0.15516 0.15790 0.15919 0.15951 Eigenvalues --- 0.15996 0.16001 0.16001 0.16007 0.16018 Eigenvalues --- 0.16023 0.16135 0.16203 0.16943 0.18490 Eigenvalues --- 0.19087 0.19275 0.20849 0.21991 0.22078 Eigenvalues --- 0.22198 0.22779 0.23030 0.23371 0.23758 Eigenvalues --- 0.23977 0.24490 0.24698 0.24833 0.24975 Eigenvalues --- 0.25079 0.25134 0.25815 0.26315 0.26453 Eigenvalues --- 0.27293 0.28605 0.29428 0.29662 0.30964 Eigenvalues --- 0.32160 0.33635 0.34439 0.34484 0.34521 Eigenvalues --- 0.34596 0.34685 0.34813 0.35114 0.35356 Eigenvalues --- 0.35416 0.35442 0.35476 0.35494 0.35591 Eigenvalues --- 0.35695 0.35965 0.35984 0.36405 0.37092 Eigenvalues --- 0.39516 0.40596 0.41323 0.42038 0.42348 Eigenvalues --- 0.42866 0.44035 0.45354 0.45619 0.46601 Eigenvalues --- 0.46807 0.46885 0.47180 0.47528 0.47602 Eigenvalues --- 0.47946 0.48638 0.49200 0.50903 0.51603 Eigenvalues --- 0.52338 0.53666 0.54056 0.56097 0.59249 Eigenvalues --- 0.64461 0.67530 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.71071064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07814037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -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 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.657635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815038 2.790371 3 9 0 2.386533 9.352720 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949388 7 7 0 2.690778 12.639385 4.570851 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765266 4.201930 11.975031 10 6 0 3.039182 11.819601 5.596147 11 6 0 1.470185 12.222791 4.280606 12 6 0 -0.110305 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277737 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110089 6.365462 10.063854 22 6 0 0.820328 5.789946 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266348 5.347897 9.013792 25 6 0 1.326208 5.922804 8.172839 26 6 0 0.068953 9.647074 2.728422 27 6 0 1.185570 9.288435 1.971343 28 6 0 1.298755 9.714395 0.656569 29 6 0 0.333102 10.497239 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875789 6.102708 33 1 0 0.819240 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020150 6.779483 10.485423 38 1 0 0.631329 5.743132 11.980529 39 1 0 3.191611 4.950919 8.610009 40 1 0 1.514959 5.971729 7.106327 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455426 10.811355 -0.987686 43 1 0 -1.573381 11.472714 0.357953 44 1 0 -0.940696 11.088951 4.832312 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636679 48 1 0 -1.369394 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444974 3.889968 5.610910 2.849369 0.000000 6 N 5.931008 5.191591 6.206967 3.088519 1.350426 7 N 7.631360 5.337295 5.675142 4.507053 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016919 10.175139 10 C 7.212568 5.853096 6.192079 4.070748 2.082826 11 C 6.597618 4.029098 5.271991 3.817851 1.345972 12 C 4.088578 3.016210 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715818 3.809642 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923944 18 C 2.543405 6.357610 8.778618 4.076003 5.343195 19 C 8.189469 11.583980 12.250045 7.982082 9.174994 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733155 10.833274 6.075911 7.048718 22 C 6.074299 9.959010 11.629711 6.963140 7.959520 23 C 6.765145 10.226127 11.210974 6.768345 8.007219 24 C 6.297210 9.317116 9.905926 5.611651 7.147283 25 C 4.981844 7.997369 8.968441 4.473579 6.123580 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837475 4.794719 3.124972 33 H 6.782701 3.424330 5.081031 4.308423 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239584 35 H 2.844741 2.291909 6.230520 3.357058 4.115882 36 H 2.449027 7.254363 10.607632 6.044065 6.847546 37 H 4.424021 8.743940 11.363604 6.578015 7.298275 38 H 6.770949 10.821215 12.678326 7.984228 8.807382 39 H 7.122508 9.756652 9.743984 5.799724 7.475654 40 H 4.925973 7.377587 7.958779 3.625998 5.627375 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153642 2.315876 6.154666 3.361514 2.072642 45 H 3.494990 3.844202 6.773016 2.723601 2.043562 46 H 4.209501 4.652274 5.472442 2.627843 5.186465 47 H 3.464352 4.390144 6.573533 3.944379 5.962190 48 H 4.611212 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039322 2.306679 7.760711 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543053 8.796594 3.732601 4.832374 7.721784 22 C 7.268862 9.520637 4.877821 3.510173 8.339918 23 C 7.197305 9.410046 5.090056 2.592275 8.176521 24 C 6.376916 8.549016 4.252045 3.511258 7.359383 25 C 5.543351 7.742664 2.871079 4.833950 6.659267 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406750 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533951 12.828817 5.644503 29 C 6.186654 5.536354 7.209795 13.920856 6.317582 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881699 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897798 8.927706 3.350617 7.717066 8.197393 37 H 6.908672 9.115460 4.073367 5.635860 8.110856 38 H 8.098132 10.329713 5.836086 3.492406 9.136824 39 H 6.639065 8.699319 4.891982 3.494773 7.502359 40 H 5.135294 7.229718 2.524954 5.648040 6.229085 41 H 4.196357 4.568171 4.926722 10.706383 4.597912 42 H 7.135030 6.263851 8.282895 14.922184 7.144173 43 H 6.722197 6.106774 7.453148 14.707888 6.988186 44 H 3.261295 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226172 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213442 4.789394 4.818324 3.915602 4.672956 18 C 6.677296 4.387644 4.271200 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263591 20 C 7.394469 5.368950 5.284208 4.933881 5.478599 21 C 8.381619 6.411727 6.529592 6.146630 6.769433 22 C 9.262776 7.492135 7.596457 7.344970 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384575 6.840134 6.599862 6.599407 6.872798 25 C 7.406757 5.641335 5.344384 5.237345 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587160 2.534395 3.622873 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131228 5.747425 5.877626 4.951776 5.672064 37 H 8.621550 6.564238 6.821443 6.313056 7.047301 38 H 10.098440 8.352984 8.558076 8.275878 8.863998 39 H 8.636386 7.297492 6.941209 7.075224 7.214669 40 H 6.860210 5.154821 4.628387 4.613565 4.790867 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720721 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368942 28 C 6.127441 8.530598 7.905709 11.859848 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533759 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943541 7.060141 8.909863 7.156911 33 H 5.732499 7.626451 7.224900 11.301359 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925601 3.539294 8.134947 4.485701 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482421 4.395245 9.434634 5.581538 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925739 6.715099 27 C 8.701221 9.609104 9.364006 8.141990 7.057323 28 C 10.084504 10.992484 10.722788 9.478698 8.418506 29 C 10.848536 11.856191 11.712666 10.522972 9.381377 30 C 10.332898 11.440595 11.459996 10.364845 9.134178 31 C 8.979207 10.110794 10.191784 9.149165 7.886784 32 H 7.930558 8.381534 8.115100 7.353285 6.843820 33 H 9.104164 10.069967 10.132473 9.232110 8.174411 34 H 5.107216 6.002238 5.849499 4.732814 3.539547 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668636 7.394865 6.411502 42 H 11.925700 12.922298 12.749783 11.539427 10.419761 43 H 11.064799 12.224694 12.326940 11.277431 10.014069 44 H 7.097203 8.255993 8.569513 7.792920 6.556451 45 H 5.425976 6.527315 6.827123 6.108544 4.918091 46 H 6.441716 7.429044 7.308099 6.150829 4.920402 47 H 6.779215 7.935561 8.090679 7.125561 5.813462 48 H 7.832418 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212633 7.220861 33 H 3.166473 3.691031 4.104778 4.099176 3.622095 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219313 37 H 8.341479 9.146015 10.516530 11.167033 10.526932 38 H 10.057759 10.632975 12.018671 12.853065 12.391362 39 H 8.148492 8.179861 9.462073 10.598624 10.582411 40 H 5.896197 6.121853 7.460138 8.471793 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221186 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026377 4.977342 0.000000 35 H 2.834333 7.123832 4.781310 3.478077 0.000000 36 H 7.859565 8.747109 8.548881 5.221555 5.207273 37 H 9.149680 8.385530 9.278811 5.635473 6.817838 38 H 11.045409 9.135775 10.909124 7.025674 8.942899 39 H 9.444196 7.408333 9.508966 5.021414 8.084451 40 H 7.128745 6.481380 7.589264 2.755643 5.630264 41 H 3.369568 5.286262 4.249534 3.171776 4.523268 42 H 3.390737 7.995288 4.866318 6.933455 6.065734 43 H 2.136404 8.009667 4.124305 6.557336 4.578001 44 H 2.810309 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599313 3.788110 2.557235 3.021667 46 H 4.247581 7.421938 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879415 2.513094 48 H 3.063717 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807148 10.090449 7.331090 5.431275 42 H 11.095784 12.250124 13.924526 11.573555 9.489870 43 H 9.732365 11.175783 13.144320 11.547095 9.237923 44 H 6.033378 7.108831 9.063445 8.307971 6.114519 45 H 4.831143 5.527650 7.345659 6.680141 4.606816 46 H 5.808379 6.877566 8.454209 6.377364 4.041432 47 H 5.372534 6.965271 8.864649 7.544065 5.156772 48 H 6.703191 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392310 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983257 4.908322 4.823644 48 H 3.556901 5.129988 4.541115 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191652498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000387 0.000000070 2 9 0.000000242 0.000000909 0.000000544 3 9 -0.000000184 0.000000618 0.000000042 4 8 -0.000000051 0.000000045 -0.000000181 5 7 0.000000292 -0.000000017 0.000000186 6 7 0.000000764 -0.000000546 0.000000650 7 7 0.000000428 -0.000000470 0.000000644 8 7 -0.000000206 -0.000000011 -0.000000252 9 7 -0.000000533 -0.000001746 -0.000001039 10 6 0.000000626 -0.000000411 0.000000266 11 6 0.000000941 0.000000309 0.000000623 12 6 0.000000236 -0.000000060 0.000000336 13 6 0.000000101 0.000000360 0.000000137 14 6 -0.000000094 0.000000453 0.000000115 15 6 -0.000000343 0.000000659 -0.000000129 16 6 -0.000000075 0.000000299 -0.000000084 17 6 -0.000000120 0.000000045 -0.000000118 18 6 -0.000000171 -0.000000234 -0.000000031 19 6 -0.000000126 -0.000001685 -0.000000583 20 6 -0.000000192 -0.000000536 -0.000000306 21 6 -0.000000143 -0.000000706 -0.000000438 22 6 -0.000000246 -0.000001019 -0.000000530 23 6 -0.000000488 -0.000001106 -0.000000742 24 6 -0.000000439 -0.000000972 -0.000000807 25 6 -0.000000332 -0.000000702 -0.000000485 26 6 0.000000084 0.000000540 0.000000253 27 6 0.000000001 0.000000456 0.000000037 28 6 -0.000000043 0.000000653 0.000000193 29 6 0.000000088 0.000000976 0.000000345 30 6 0.000000209 0.000001036 0.000000422 31 6 0.000000128 0.000000858 0.000000407 32 1 0.000000612 -0.000000814 0.000000383 33 1 0.000000650 0.000000212 0.000000742 34 1 -0.000000127 -0.000000122 -0.000000011 35 1 -0.000000004 0.000000723 0.000000212 36 1 -0.000000040 -0.000000071 -0.000000069 37 1 -0.000000040 -0.000000604 -0.000000230 38 1 -0.000000129 -0.000001204 -0.000000477 39 1 -0.000000475 -0.000001134 -0.000000778 40 1 -0.000000399 -0.000000529 -0.000000546 41 1 -0.000000139 0.000000247 -0.000000061 42 1 0.000000070 0.000001114 0.000000415 43 1 0.000000256 0.000001257 0.000000637 44 1 0.000000427 0.000000377 0.000000471 45 1 0.000000333 0.000000002 0.000000399 46 1 -0.000000486 0.000000484 -0.000000324 47 1 -0.000000478 0.000000808 -0.000000211 48 1 -0.000000369 0.000000873 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000060 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= 6.68D-11 DEPred=-1.66D-11 R=-4.03D+00 Trust test=-4.03D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00268 0.00295 0.00392 0.00442 Eigenvalues --- 0.00810 0.00953 0.01277 0.01434 0.01632 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02078 Eigenvalues --- 0.02128 0.02142 0.02156 0.02176 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02256 0.02281 0.02300 0.02421 Eigenvalues --- 0.02470 0.02496 0.03119 0.04597 0.04673 Eigenvalues --- 0.04911 0.05105 0.05483 0.05561 0.05585 Eigenvalues --- 0.05700 0.06079 0.06265 0.06643 0.07240 Eigenvalues --- 0.07388 0.08505 0.08616 0.09935 0.12597 Eigenvalues --- 0.15122 0.15505 0.15827 0.15916 0.15952 Eigenvalues --- 0.15995 0.16001 0.16001 0.16011 0.16019 Eigenvalues --- 0.16023 0.16145 0.16192 0.16928 0.18569 Eigenvalues --- 0.19124 0.19283 0.20868 0.21978 0.22077 Eigenvalues --- 0.22423 0.22869 0.23054 0.23362 0.23755 Eigenvalues --- 0.23975 0.24554 0.24700 0.24835 0.24980 Eigenvalues --- 0.25080 0.25137 0.25811 0.26352 0.26443 Eigenvalues --- 0.27283 0.28612 0.29431 0.29639 0.30948 Eigenvalues --- 0.32178 0.33645 0.34445 0.34488 0.34528 Eigenvalues --- 0.34640 0.34690 0.34814 0.35112 0.35356 Eigenvalues --- 0.35416 0.35444 0.35478 0.35494 0.35597 Eigenvalues --- 0.35696 0.35962 0.35985 0.36433 0.37148 Eigenvalues --- 0.39536 0.40694 0.41378 0.42102 0.42347 Eigenvalues --- 0.42888 0.44094 0.45363 0.45673 0.46604 Eigenvalues --- 0.46807 0.46880 0.47182 0.47533 0.47654 Eigenvalues --- 0.47955 0.48712 0.49243 0.51033 0.51644 Eigenvalues --- 0.52599 0.53699 0.54085 0.56081 0.59223 Eigenvalues --- 0.64453 0.67622 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.00585165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07431499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84269 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14128 D30 0.92354 0.00000 0.00000 0.00001 0.00001 0.92355 D31 3.03864 0.00000 0.00000 0.00001 0.00001 3.03865 D32 -1.13049 0.00000 0.00000 0.00001 0.00001 -1.13048 D33 3.05285 0.00000 0.00000 0.00001 0.00001 3.05286 D34 -1.11523 0.00000 0.00000 0.00001 0.00001 -1.11522 D35 0.99882 0.00000 0.00000 0.00001 0.00001 0.99883 D36 -1.14330 0.00000 0.00000 0.00001 0.00001 -1.14329 D37 0.97181 0.00000 0.00000 0.00001 0.00001 0.97182 D38 3.08586 0.00000 0.00000 0.00001 0.00001 3.08587 D39 -1.05583 -0.00000 0.00000 0.00000 0.00000 -1.05582 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07392 D41 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 -0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02771 D45 1.00991 0.00000 0.00000 0.00001 0.00001 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.755465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965192 7.978195 6.697040 2 9 0 -1.998398 10.815025 2.790368 3 9 0 2.386552 9.352738 -0.045686 4 8 0 1.084113 8.429517 4.475452 5 7 0 1.111866 11.211074 5.092797 6 7 0 2.119614 10.938348 5.949368 7 7 0 2.690729 12.639437 4.570854 8 7 0 -0.488451 7.380315 6.491848 9 7 0 3.765247 4.201887 11.975027 10 6 0 3.039161 11.819640 5.596131 11 6 0 1.470141 12.222826 4.280617 12 6 0 -0.110311 10.438747 5.112235 13 6 0 -0.053780 9.196366 4.180118 14 6 0 -1.351940 8.342808 4.378000 15 6 0 -1.367085 7.117268 3.454778 16 6 0 -1.474108 7.894574 5.808750 17 6 0 -2.183373 7.277755 8.053094 18 6 0 -0.863478 7.031234 7.771735 19 6 0 2.981007 4.684165 11.264256 20 6 0 0.124252 6.435520 8.682216 21 6 0 -0.110057 6.365522 10.063863 22 6 0 0.820355 5.789996 10.913501 23 6 0 2.016633 5.276153 10.391299 24 6 0 2.266309 5.347811 9.013781 25 6 0 1.326175 5.922728 8.172829 26 6 0 0.068960 9.647074 2.728424 27 6 0 1.185583 9.288443 1.971349 28 6 0 1.298769 9.714405 0.656575 29 6 0 0.333112 10.497242 0.042744 30 6 0 -0.785510 10.862261 0.785313 31 6 0 -0.896471 10.436315 2.099190 32 1 0 3.993476 11.875836 6.102681 33 1 0 0.819179 12.621174 3.514936 34 1 0 0.904856 7.986687 5.328332 35 1 0 -2.211275 8.976473 4.142126 36 1 0 -2.733568 7.069911 8.959586 37 1 0 -1.020089 6.779603 10.485436 38 1 0 0.631380 5.743232 11.980543 39 1 0 3.191545 4.950776 8.609991 40 1 0 1.514902 5.971607 7.106310 41 1 0 1.959763 8.677245 2.417926 42 1 0 0.455438 10.811359 -0.987682 43 1 0 -1.573379 11.472704 0.357951 44 1 0 -0.940711 11.088937 4.832317 45 1 0 -0.255088 10.114671 6.144218 46 1 0 -0.485795 6.497243 3.634464 47 1 0 -2.261050 6.515239 3.636674 48 1 0 -1.369365 7.424925 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923859 0.000000 3 F 8.717505 5.423031 0.000000 4 O 4.640691 4.246413 4.794723 0.000000 5 N 5.444953 3.889959 5.610904 2.849376 0.000000 6 N 5.931001 5.191581 6.206939 3.088515 1.350426 7 N 7.631336 5.337277 5.675152 4.507077 2.192134 8 N 2.556133 5.270496 7.409146 2.763989 4.380990 9 N 9.349677 12.700833 13.150269 9.016926 10.175176 10 C 7.212556 5.853081 6.192059 4.070758 2.082826 11 C 6.597589 4.029082 5.272012 3.817876 1.345972 12 C 4.088554 3.016210 5.832486 2.422632 1.445885 13 C 4.036727 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715832 3.809646 5.598247 2.961780 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714859 6.343720 9.527854 4.980215 5.923931 18 C 2.543405 6.357605 8.778619 4.076002 5.343198 19 C 8.189468 11.583985 12.250050 7.982088 9.175028 20 C 3.983144 7.641962 9.476520 4.753338 6.055182 21 C 4.699788 8.733134 10.833258 6.075891 7.048686 22 C 6.074300 9.958995 11.629698 6.963125 7.959501 23 C 6.765143 10.226130 11.210978 6.768349 8.007248 24 C 6.297207 9.317136 9.905949 5.611678 7.147357 25 C 4.981840 7.997390 8.968464 4.473609 6.123653 26 C 5.266987 2.375272 3.626783 2.359043 3.020597 27 C 6.424784 3.624773 2.348380 2.649261 3.666794 28 C 7.594933 4.078694 1.344339 4.034951 4.685617 29 C 7.842454 3.617508 2.352515 4.948575 5.159365 30 C 6.929457 2.343837 3.609875 4.799048 4.719759 31 C 5.609116 1.354766 4.068523 3.687353 3.687188 32 H 7.997996 6.928152 6.837444 4.794725 3.124972 33 H 6.782663 3.424312 5.081079 4.308454 2.136281 34 H 4.104961 4.782221 5.739476 0.977566 3.239598 35 H 2.844739 2.291908 6.230518 3.357059 4.115882 36 H 2.449029 7.254351 10.607632 6.044061 6.847529 37 H 4.424024 8.743900 11.363571 6.577978 7.298200 38 H 6.770952 10.821189 12.678302 7.984202 8.807338 39 H 7.122503 9.756687 9.744025 5.799769 7.475764 40 H 4.925966 7.377623 7.958823 3.626060 5.627493 41 H 6.561606 4.513962 2.589946 2.249788 3.780760 42 H 8.875950 4.504996 2.596948 5.992849 6.128858 43 H 7.371078 2.555354 4.509793 5.768627 5.449565 44 H 4.153605 2.315877 6.154671 3.361514 2.072641 45 H 3.494969 3.844208 6.773013 2.723597 2.043563 46 H 4.209513 4.652280 5.472452 2.627842 5.186469 47 H 3.464375 4.390145 6.573536 3.944378 5.962190 48 H 4.611225 3.469291 4.882162 3.363068 5.263915 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444759 6.438615 0.000000 9 N 9.186760 11.276906 7.632928 0.000000 10 C 1.321749 1.358184 5.740554 9.962313 0.000000 11 C 2.203732 1.321983 5.672349 11.349314 2.086854 12 C 2.433713 3.603048 3.376438 10.050686 3.472779 13 C 3.299756 4.420378 2.971713 10.014509 4.295689 14 C 4.610609 5.902659 2.477976 10.052246 5.731839 15 C 5.742883 6.943042 3.172536 10.365081 6.790633 16 C 4.711600 6.433660 1.304840 8.894366 5.985061 17 C 6.028374 8.039310 2.306679 7.760708 7.344403 18 C 5.242652 7.370887 1.378628 6.862795 6.549250 19 C 8.252565 10.400589 6.487082 1.163107 9.112959 20 C 5.632529 7.872655 2.462875 5.393381 6.856338 21 C 6.543029 8.796565 3.732596 4.832374 7.721762 22 C 7.268852 9.520626 4.877817 3.510173 8.339912 23 C 7.197347 9.410098 5.090055 2.592275 8.176578 24 C 6.377009 8.549125 4.252049 3.511258 7.359497 25 C 5.543443 7.742765 2.871084 4.833950 6.659374 26 C 4.030763 4.384342 4.428573 11.349548 4.665392 27 C 4.406726 4.500228 5.184425 11.515263 4.793929 28 C 5.494131 5.080841 6.533953 12.828823 5.644483 29 C 6.186629 5.536347 7.209796 13.920863 6.317558 30 C 5.925623 5.438099 6.691543 13.794190 6.220021 31 C 4.916572 4.881688 5.366662 12.575049 5.443472 32 H 2.100892 2.150984 6.359939 9.665714 1.081882 33 H 3.232569 2.148952 6.167537 12.293773 3.146768 34 H 3.251710 5.040952 1.913834 8.166094 4.395282 35 H 5.086421 6.134391 3.322204 10.948507 6.145308 36 H 6.897796 8.927687 3.350617 7.717061 8.197387 37 H 6.908603 9.115378 4.073357 5.635862 8.110782 38 H 8.098094 10.329669 5.836080 3.492405 9.136786 39 H 6.639199 8.699480 4.891989 3.494772 7.502524 40 H 5.135436 7.229873 2.524963 5.648041 6.229245 41 H 4.196334 4.568192 4.926725 10.706389 4.597905 42 H 7.135004 6.263842 8.282896 14.922191 7.144148 43 H 6.722178 6.106753 7.453148 14.707894 6.988163 44 H 3.261299 3.957243 4.088087 10.981611 4.117854 45 H 2.521035 4.186616 2.766226 9.226182 3.749586 46 H 5.645383 6.978086 2.990730 9.638724 6.678426 47 H 6.640983 7.930864 3.470228 10.544950 7.750379 48 H 6.088561 6.954198 4.179697 11.327538 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389970 1.554204 0.000000 14 C 4.798767 2.544348 1.566186 0.000000 15 C 5.899033 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969494 2.522784 1.504289 2.481299 17 C 7.213423 4.789375 4.818317 3.915602 4.672964 18 C 6.677299 4.387636 4.271197 3.671003 4.347084 19 C 10.386787 8.973228 8.930561 8.920798 9.263576 20 C 7.394485 5.368949 5.284208 4.933880 5.478592 21 C 8.381585 6.411691 6.529571 6.146623 6.769434 22 C 9.262758 7.492110 7.596441 7.344964 7.885372 23 C 9.267975 7.684061 7.631085 7.543967 7.934392 24 C 8.384662 6.840177 6.599886 6.599410 6.872775 25 C 7.406840 5.641379 5.344411 5.237349 5.562426 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744903 3.587159 2.534395 3.622874 3.664789 28 C 4.410807 4.728962 3.809607 4.770381 4.656376 29 C 4.714874 5.089184 4.354288 5.125957 5.094789 30 C 4.376785 4.399718 3.851667 4.424464 4.635650 31 C 3.681182 3.113919 2.564734 3.127809 3.615960 32 H 3.131700 4.459515 5.220737 6.635532 7.641399 33 H 1.081064 2.859773 3.596364 4.874736 5.922529 34 H 4.400242 2.662679 1.923721 2.474487 3.070474 35 H 4.910276 2.737409 2.169004 1.093445 2.154471 36 H 8.131203 5.747403 5.877618 4.951778 5.672074 37 H 8.621468 6.564169 6.821403 6.313043 7.047309 38 H 10.098392 8.352941 8.558050 8.275870 8.864001 39 H 8.636517 7.297560 6.941250 7.075231 7.214639 40 H 6.860341 5.154900 4.628438 4.613573 4.790831 41 H 4.034909 3.827192 2.725649 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058329 43 H 5.021255 5.080635 4.701048 5.099615 5.348151 44 H 2.720714 1.091176 2.189482 2.813669 4.225348 45 H 3.300567 1.091317 2.177498 2.731686 4.177804 46 H 6.084859 4.226140 2.787408 2.170061 1.092424 47 H 6.849306 4.711355 3.515083 2.171647 1.093022 48 H 5.881818 4.241525 2.831124 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229694 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028861 2.502931 3.717873 1.403121 22 C 5.979322 4.406556 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545173 4.944418 3.764593 2.452725 2.425171 25 C 4.161566 3.763956 2.486814 3.718794 1.402516 26 C 3.865323 6.248103 5.757347 10.294217 6.764966 27 C 4.872625 7.237428 6.552719 10.525258 7.368944 28 C 6.127441 8.530596 7.905708 11.859854 8.748799 29 C 6.579267 8.992414 8.554669 12.912225 9.548911 30 C 5.875054 8.223342 7.968246 12.734354 9.098614 31 C 4.533756 6.861602 6.616149 11.494368 7.770744 32 H 6.769884 7.943546 7.060164 8.909943 7.156951 33 H 5.732495 7.626423 7.224895 11.301397 8.089872 34 H 2.428736 4.179003 3.163877 7.102975 3.776771 35 H 2.119329 4.264047 4.332964 9.803491 5.702942 36 H 3.492002 1.080575 2.215789 6.607545 2.940496 37 H 4.829149 2.741837 2.729838 4.583251 2.163218 38 H 6.866759 5.069758 4.648399 2.674965 3.408138 39 H 6.187182 5.883426 4.634025 2.675917 3.408514 40 H 3.783602 4.034806 2.687432 4.592983 2.152348 41 H 4.888940 7.132970 6.272425 9.759364 6.901866 42 H 7.643447 10.059091 9.631006 13.929501 10.619067 43 H 6.521049 8.785495 8.671495 13.629901 9.876668 44 H 3.382586 5.142249 5.011097 9.887912 6.132712 45 H 2.554874 3.925581 3.539285 8.134955 4.485698 46 H 2.767096 4.797422 4.188652 8.574363 5.084856 47 H 2.690679 4.482436 4.395246 9.434617 5.581532 48 H 3.436327 5.707081 5.403612 10.242131 6.526652 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037990 9.079489 9.034270 7.925762 6.715123 27 C 8.701203 9.609090 9.364010 8.142014 7.057348 28 C 10.084486 10.992469 10.722791 9.478721 8.418529 29 C 10.848518 11.856177 11.712669 10.522994 9.381399 30 C 10.332879 11.440580 11.459999 10.364866 9.134199 31 C 8.979187 10.110778 10.191787 9.149186 7.886806 32 H 7.930543 8.381536 8.115169 7.353416 6.843939 33 H 9.104126 10.069944 10.132503 9.232188 8.174484 34 H 5.107198 6.002225 5.849503 4.732838 3.539576 35 H 6.804348 8.074400 8.403555 7.546454 6.171343 36 H 2.932302 4.252802 5.275583 5.288415 4.291448 37 H 1.085056 2.133025 3.389824 3.875076 3.404019 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397467 3.874285 3.395077 2.142937 1.084191 41 H 8.251580 9.044847 8.668641 7.394890 6.411529 42 H 11.925682 12.922283 12.749786 11.539449 10.419782 43 H 11.064780 12.224679 12.326942 11.277451 10.014088 44 H 7.097162 8.255963 8.569517 7.792955 6.556485 45 H 5.425935 6.527285 6.827128 6.108583 4.918134 46 H 6.441715 7.429038 7.308079 6.150798 4.920372 47 H 6.779228 7.935568 8.090665 7.125527 5.813428 48 H 7.832417 8.935360 8.935476 7.822505 6.540307 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635141 5.625546 6.449287 7.212602 7.220835 33 H 3.166497 3.691071 4.104819 4.099203 3.622105 34 H 3.196111 3.611470 4.996547 5.879390 5.636070 35 H 2.765453 4.043296 5.001401 5.058812 4.105752 36 H 7.302281 8.313669 9.601723 10.033006 9.219306 37 H 8.341442 9.145980 10.516495 11.166997 10.526895 38 H 10.057733 10.632950 12.018647 12.853040 12.391337 39 H 8.148532 8.179903 9.462113 10.598663 10.582448 40 H 5.896243 6.121901 7.460182 8.471834 8.316573 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993500 4.933703 4.991266 4.056318 45 H 3.462845 4.491216 5.717421 6.141687 5.436736 46 H 3.324169 3.653801 4.733141 5.437928 5.221195 47 H 4.007774 4.726864 5.638081 5.958386 5.404080 48 H 2.666552 3.192119 3.927101 4.233659 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481647 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026397 4.977370 0.000000 35 H 2.834331 7.123835 4.781304 3.478078 0.000000 36 H 7.859557 8.747111 8.548845 5.221552 5.207273 37 H 9.149641 8.385462 9.278725 5.635440 6.817825 38 H 11.045383 9.135742 10.909073 7.025652 8.942892 39 H 9.444233 7.408519 9.509086 5.021453 8.084461 40 H 7.128785 6.481553 7.589383 2.755705 5.630275 41 H 3.369568 5.286246 4.249581 3.171776 4.523268 42 H 3.390737 7.995254 4.866344 6.933454 6.065731 43 H 2.136404 8.009639 4.124302 6.557336 4.577998 44 H 2.810312 5.155505 2.679638 3.643638 2.559922 45 H 4.108172 4.599318 3.788104 2.557235 3.021677 46 H 4.247589 7.421943 6.262570 2.649820 3.062937 47 H 4.427275 8.598621 6.839961 3.879410 2.513091 48 H 3.063723 7.888856 5.746289 3.745136 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312683 0.000000 38 H 4.712656 2.456982 0.000000 39 H 6.302373 4.959815 4.306164 0.000000 40 H 4.763444 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807115 10.090425 7.331134 5.431328 42 H 11.095780 12.250089 13.924501 11.573593 9.489909 43 H 9.732356 11.175745 13.144294 11.547130 9.237959 44 H 6.033345 7.108756 9.063397 8.308031 6.114584 45 H 4.831121 5.527575 7.345611 6.680204 4.606893 46 H 5.808387 6.877573 8.454209 6.377324 4.041385 47 H 5.372553 6.965300 8.864665 7.544018 5.156715 48 H 6.703201 8.112410 9.924595 8.087604 5.702754 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478648 5.991550 4.535141 0.000000 45 H 4.566947 7.200987 6.087941 1.772105 0.000000 46 H 3.494729 6.392320 6.055873 4.767122 4.408841 47 H 4.896414 6.871726 5.983258 4.908316 4.823646 48 H 3.556899 5.129992 4.541122 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722142 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2186485622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000013 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1717 1450. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000013 0.000000300 0.000000296 2 9 0.000000367 0.000000878 0.000000485 3 9 -0.000000072 0.000000575 -0.000000015 4 8 0.000000005 -0.000000022 -0.000000213 5 7 0.000000445 -0.000000108 0.000000742 6 7 0.000000332 -0.000000294 0.000000217 7 7 0.000001020 -0.000000140 0.000000540 8 7 -0.000000064 -0.000000004 -0.000000181 9 7 -0.000000440 -0.000001799 -0.000000963 10 6 0.000000499 -0.000000662 0.000000455 11 6 0.000000333 -0.000000327 0.000000603 12 6 0.000000654 0.000000243 0.000000249 13 6 0.000000058 0.000000462 0.000000189 14 6 -0.000000042 0.000000292 -0.000000006 15 6 -0.000000483 0.000000776 -0.000000133 16 6 -0.000000244 0.000000263 0.000000062 17 6 -0.000000070 0.000000122 -0.000000253 18 6 -0.000000163 -0.000000296 -0.000000027 19 6 -0.000000419 -0.000001488 -0.000000844 20 6 -0.000000213 -0.000000476 -0.000000545 21 6 -0.000000169 -0.000000763 -0.000000433 22 6 -0.000000215 -0.000001067 -0.000000502 23 6 -0.000000277 -0.000001231 -0.000000608 24 6 -0.000000417 -0.000000955 -0.000000676 25 6 -0.000000401 -0.000000567 -0.000000509 26 6 0.000000118 0.000000495 0.000000110 27 6 -0.000000028 0.000000405 0.000000129 28 6 -0.000000216 0.000000758 0.000000126 29 6 0.000000173 0.000000928 0.000000329 30 6 0.000000139 0.000001012 0.000000635 31 6 0.000000011 0.000000895 0.000000293 32 1 0.000000688 -0.000000775 0.000000414 33 1 0.000000651 0.000000360 0.000000662 34 1 -0.000000163 -0.000000122 0.000000061 35 1 0.000000076 0.000000790 0.000000225 36 1 -0.000000126 -0.000000053 -0.000000107 37 1 -0.000000046 -0.000000702 -0.000000212 38 1 -0.000000175 -0.000001239 -0.000000517 39 1 -0.000000474 -0.000001063 -0.000000784 40 1 -0.000000336 -0.000000529 -0.000000476 41 1 -0.000000185 0.000000254 -0.000000026 42 1 0.000000072 0.000001130 0.000000396 43 1 0.000000265 0.000001272 0.000000611 44 1 0.000000462 0.000000333 0.000000596 45 1 0.000000308 0.000000034 0.000000274 46 1 -0.000000426 0.000000493 -0.000000294 47 1 -0.000000455 0.000000776 -0.000000245 48 1 -0.000000371 0.000000837 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000066 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= 5.32D-11 DEPred=-2.76D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00254 0.00307 0.00402 0.00496 Eigenvalues --- 0.00798 0.00942 0.01256 0.01441 0.01631 Eigenvalues --- 0.01798 0.01923 0.02041 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02155 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02256 0.02283 0.02298 0.02419 Eigenvalues --- 0.02470 0.02494 0.03105 0.04592 0.04675 Eigenvalues --- 0.04873 0.05100 0.05486 0.05563 0.05577 Eigenvalues --- 0.05787 0.06054 0.06225 0.06641 0.07248 Eigenvalues --- 0.07391 0.08497 0.08603 0.09897 0.12594 Eigenvalues --- 0.15105 0.15505 0.15799 0.15919 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16020 Eigenvalues --- 0.16022 0.16140 0.16217 0.16950 0.18515 Eigenvalues --- 0.19085 0.19281 0.20844 0.21994 0.22064 Eigenvalues --- 0.22184 0.22776 0.23033 0.23374 0.23757 Eigenvalues --- 0.23974 0.24476 0.24698 0.24834 0.24981 Eigenvalues --- 0.25079 0.25133 0.25814 0.26304 0.26448 Eigenvalues --- 0.27290 0.28612 0.29430 0.29662 0.30973 Eigenvalues --- 0.32146 0.33656 0.34436 0.34485 0.34522 Eigenvalues --- 0.34604 0.34685 0.34815 0.35125 0.35357 Eigenvalues --- 0.35416 0.35444 0.35478 0.35494 0.35594 Eigenvalues --- 0.35696 0.35967 0.35984 0.36416 0.37140 Eigenvalues --- 0.39499 0.40648 0.41296 0.42075 0.42346 Eigenvalues --- 0.42850 0.44038 0.45344 0.45577 0.46597 Eigenvalues --- 0.46809 0.46873 0.47116 0.47549 0.47658 Eigenvalues --- 0.47952 0.48724 0.49178 0.50851 0.51603 Eigenvalues --- 0.52389 0.53676 0.54061 0.56111 0.59273 Eigenvalues --- 0.64511 0.67578 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.68631628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06532940D-03 Quartic linear search produced a step of -0.84658. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 -0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 -0.00000 0.00000 0.00000 2.55194 R8 2.54352 -0.00000 -0.00000 0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 -0.00000 0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 -0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 0.00000 2.93702 R19 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R21 2.95966 0.00000 -0.00000 0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84269 0.00000 0.00000 -0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 0.00000 2.06438 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 0.00000 2.59248 R30 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 -0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 -0.00000 0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 0.00000 2.65151 R34 2.65037 -0.00000 -0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 -0.00000 0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 0.00000 2.65088 R38 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 0.00000 2.61956 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 -0.00000 0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 -0.00000 0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A4 2.11108 -0.00000 -0.00000 0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 -0.00000 0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 -0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 -0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 -0.00000 0.00000 2.14609 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96945 -0.00000 -0.00000 0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 0.00000 1.89815 A17 1.85821 -0.00000 -0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A19 1.91195 0.00000 -0.00000 0.00000 0.00000 1.91195 A20 1.89502 -0.00000 -0.00000 0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 -0.00000 0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 -0.00000 0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A26 1.92629 -0.00000 -0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 -0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 -0.00000 0.00000 1.92824 A29 1.88422 0.00000 -0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 -0.00000 0.00000 0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 -0.00000 0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 -0.00000 0.00000 1.93100 A36 1.89634 0.00000 -0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 -0.00000 -0.00000 -0.00000 1.89580 A38 1.88921 -0.00000 -0.00000 0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 -0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 -0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 -0.00000 0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 -0.00000 0.00000 2.24896 A45 1.98955 -0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 -0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 0.00000 2.09348 A50 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 -0.00000 -0.00000 0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 -0.00000 0.00000 2.08285 A65 2.09141 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 -0.00000 0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 -0.00000 0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 -0.00000 0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 0.00000 2.10112 A77 2.11992 0.00000 -0.00000 0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 -0.00000 0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 -0.00000 0.00000 2.08120 A81 2.08325 -0.00000 -0.00000 0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 -0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 -0.00000 0.00000 0.00000 3.14231 D1 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D2 3.11684 -0.00000 -0.00001 0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 -0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 -0.00000 -0.00000 -0.00001 1.27400 D6 -0.82964 -0.00000 -0.00000 -0.00000 -0.00001 -0.82964 D7 -2.92842 0.00000 -0.00000 -0.00000 -0.00001 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D9 3.11557 -0.00000 -0.00001 -0.00000 -0.00001 3.11556 D10 -0.00268 0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11345 0.00000 0.00001 0.00000 0.00001 -3.11344 D13 0.03903 0.00000 0.00001 0.00000 0.00001 0.03904 D14 -1.56088 -0.00000 -0.00001 -0.00000 -0.00001 -1.56089 D15 2.57599 -0.00000 -0.00001 -0.00000 -0.00002 2.57597 D16 0.53708 0.00000 -0.00001 -0.00000 -0.00001 0.53707 D17 1.54686 -0.00000 -0.00002 -0.00000 -0.00002 1.54683 D18 -0.59946 -0.00000 -0.00002 -0.00000 -0.00003 -0.59948 D19 -2.63837 -0.00000 -0.00002 -0.00000 -0.00003 -2.63839 D20 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 -0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 -0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00001 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0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 -0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 -0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 -0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.288819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978184 6.697039 2 9 0 -1.998401 10.815032 2.790369 3 9 0 2.386539 9.352729 -0.045693 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111878 11.211060 5.092803 6 7 0 2.119609 10.938331 5.949393 7 7 0 2.690773 12.639386 4.570857 8 7 0 -0.488455 7.380323 6.491850 9 7 0 3.765265 4.201925 11.975028 10 6 0 3.039176 11.819602 5.596153 11 6 0 1.470182 12.222791 4.280609 12 6 0 -0.110309 10.438749 5.112232 13 6 0 -0.053786 9.196367 4.180115 14 6 0 -1.351949 8.342815 4.378001 15 6 0 -1.367106 7.117278 3.454776 16 6 0 -1.474115 7.894577 5.808751 17 6 0 -2.183379 7.277746 8.053092 18 6 0 -0.863482 7.031234 7.771735 19 6 0 2.981021 4.684196 11.264258 20 6 0 0.124251 6.435525 8.682215 21 6 0 -0.110082 6.365475 10.063855 22 6 0 0.820335 5.789957 10.913494 23 6 0 2.016642 5.276175 10.391300 24 6 0 2.266342 5.347884 9.013789 25 6 0 1.326203 5.922793 8.172836 26 6 0 0.068953 9.647073 2.728421 27 6 0 1.185573 9.288438 1.971344 28 6 0 1.298758 9.714400 0.656570 29 6 0 0.333104 10.497242 0.042741 30 6 0 -0.785516 10.862265 0.785312 31 6 0 -0.896477 10.436318 2.099189 32 1 0 3.993485 11.875791 6.102717 33 1 0 0.819238 12.621137 3.514912 34 1 0 0.904849 7.986689 5.328331 35 1 0 -2.211281 8.976486 4.142134 36 1 0 -2.733575 7.069898 8.959582 37 1 0 -1.020138 6.779506 10.485425 38 1 0 0.631340 5.743153 11.980531 39 1 0 3.191599 4.950896 8.610004 40 1 0 1.514949 5.971710 7.106322 41 1 0 1.959751 8.677237 2.417920 42 1 0 0.455429 10.811359 -0.987685 43 1 0 -1.573383 11.472711 0.357951 44 1 0 -0.940699 11.088948 4.832310 45 1 0 -0.255096 10.114674 6.144214 46 1 0 -0.485816 6.497250 3.634452 47 1 0 -2.261070 6.515250 3.636678 48 1 0 -1.369394 7.424938 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889971 5.610908 2.849369 0.000000 6 N 5.930998 5.191594 6.206968 3.088521 1.350426 7 N 7.631350 5.337299 5.675139 4.507053 2.192134 8 N 2.556132 5.270495 7.409146 2.763986 4.380975 9 N 9.349678 12.700827 13.150263 9.016920 10.175139 10 C 7.212557 5.853099 6.192078 4.070749 2.082826 11 C 6.597609 4.029103 5.271988 3.817850 1.345972 12 C 4.088569 3.016212 5.832485 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879225 2.439543 3.848144 15 C 3.715822 3.809640 5.598247 2.961783 5.058413 16 C 1.737637 4.232560 7.162777 2.933998 4.266028 17 C 1.714858 6.343726 9.527855 4.980217 5.923934 18 C 2.543405 6.357608 8.778619 4.076002 5.343189 19 C 8.189469 11.583980 12.250045 7.982083 9.174993 20 C 3.983144 7.641962 9.476518 4.753336 6.055165 21 C 4.699786 8.733150 10.833271 6.075907 7.048705 22 C 6.074299 9.959006 11.629708 6.963137 7.959510 23 C 6.765145 10.226127 11.210974 6.768344 8.007218 24 C 6.297210 9.317118 9.905929 5.611654 7.147289 25 C 4.981843 7.997371 8.968445 4.473583 6.123586 26 C 5.266992 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842458 3.617508 2.352515 4.948575 5.159375 30 C 6.929464 2.343837 3.609875 4.799048 4.719771 31 C 5.609123 1.354765 4.068523 3.687353 3.687199 32 H 7.997992 6.928171 6.837475 4.794720 3.124972 33 H 6.782693 3.424334 5.081027 4.308422 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239584 35 H 2.844740 2.291907 6.230521 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847534 37 H 4.424022 8.743932 11.363598 6.578008 7.298256 38 H 6.770950 10.821210 12.678321 7.984223 8.807368 39 H 7.122507 9.756657 9.743991 5.799731 7.475667 40 H 4.925972 7.377591 7.958787 3.626007 5.627390 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596947 5.992849 6.128868 43 H 7.371086 2.555355 4.509793 5.768628 5.449579 44 H 4.153634 2.315877 6.154663 3.361514 2.072641 45 H 3.494979 3.844202 6.773016 2.723603 2.043562 46 H 4.209508 4.652271 5.472444 2.627843 5.186464 47 H 3.464359 4.390143 6.573538 3.944379 5.962190 48 H 4.611215 3.469281 4.882169 3.363076 5.263919 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632928 0.000000 10 C 1.321749 1.358184 5.740527 9.962241 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299762 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742887 6.943033 3.172544 10.365096 6.790631 16 C 4.711589 6.433653 1.304840 8.894367 5.985049 17 C 6.028361 8.039310 2.306679 7.760711 7.344391 18 C 5.242630 7.370870 1.378628 6.862796 6.549226 19 C 8.252516 10.400525 6.487083 1.163107 9.112892 20 C 5.632498 7.872623 2.462875 5.393382 6.856300 21 C 6.543037 8.796578 3.732601 4.832374 7.721767 22 C 7.268849 9.520623 4.877820 3.510173 8.339903 23 C 7.197302 9.410042 5.090056 2.592275 8.176518 24 C 6.376923 8.549023 4.252045 3.511258 7.359391 25 C 5.543358 7.742670 2.871079 4.833950 6.659274 26 C 4.030782 4.384341 4.428572 11.349542 4.665404 27 C 4.406751 4.500217 5.184424 11.515257 4.793942 28 C 5.494159 5.080836 6.533952 12.828817 5.644503 29 C 6.186656 5.536355 7.209795 13.920856 6.317583 30 C 5.925646 5.438115 6.691542 13.794183 6.220045 31 C 4.916591 4.881702 5.366661 12.575043 5.443491 32 H 2.100892 2.150984 6.359909 9.665627 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251700 5.040921 1.913831 8.166089 4.395259 35 H 5.086416 6.134393 3.322203 10.948506 6.145305 36 H 6.897783 8.927691 3.350617 7.717066 8.197377 37 H 6.908648 9.115436 4.073366 5.635861 8.110831 38 H 8.098113 10.329694 5.836085 3.492406 9.136804 39 H 6.639081 8.699335 4.891983 3.494773 7.502377 40 H 5.135312 7.229735 2.524955 5.648040 6.229103 41 H 4.196356 4.568168 4.926723 10.706383 4.597911 42 H 7.135032 6.263852 8.282896 14.922184 7.144175 43 H 6.722200 6.106777 7.453148 14.707888 6.988190 44 H 3.261296 3.957248 4.088092 10.981603 4.117854 45 H 2.521029 4.186618 2.766222 9.226175 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470233 10.544964 7.750374 48 H 6.088574 6.954195 4.179705 11.327555 6.994559 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919039 2.563891 1.534443 0.000000 16 C 5.453213 2.969497 2.522785 1.504290 2.481299 17 C 7.213432 4.789385 4.818321 3.915602 4.672960 18 C 6.677291 4.387640 4.271199 3.671005 4.347088 19 C 10.386741 8.973216 8.930555 8.920799 9.263590 20 C 7.394465 5.368947 5.284207 4.933881 5.478599 21 C 8.381606 6.411718 6.529588 6.146629 6.769435 22 C 9.262765 7.492129 7.596453 7.344969 7.885375 23 C 9.267936 7.684051 7.631081 7.543968 7.934405 24 C 8.384581 6.840140 6.599864 6.599407 6.872795 25 C 7.406763 5.641340 5.344387 5.237345 5.562446 26 C 3.317688 2.518222 1.524997 2.537945 2.998286 27 C 3.744882 3.587159 2.534395 3.622875 3.664789 28 C 4.410790 4.728961 3.809607 4.770382 4.656375 29 C 4.714870 5.089183 4.354289 5.125958 5.094787 30 C 4.376792 4.399717 3.851667 4.424465 4.635646 31 C 3.681189 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874732 5.922515 34 H 4.400214 2.662675 1.923720 2.474488 3.070483 35 H 4.910279 2.737405 2.169003 1.093445 2.154471 36 H 8.131216 5.747415 5.877622 4.951777 5.672070 37 H 8.621530 6.564224 6.821435 6.313055 7.047304 38 H 10.098424 8.352975 8.558070 8.275877 8.864000 39 H 8.636400 7.297502 6.941215 7.075225 7.214665 40 H 6.860224 5.154832 4.628394 4.613565 4.790862 41 H 4.034878 3.827191 2.725648 3.862786 3.817921 42 H 5.547683 6.137417 5.438167 6.176643 6.058327 43 H 5.021270 5.080635 4.701048 5.099616 5.348147 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731681 4.177802 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881811 4.241525 2.831127 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944423 3.764593 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718795 1.402515 26 C 3.865324 6.248106 5.757349 10.294212 6.764965 27 C 4.872626 7.237429 6.552720 10.525252 7.368942 28 C 6.127442 8.530597 7.905709 11.859848 8.748798 29 C 6.579269 8.992417 8.554670 12.912220 9.548910 30 C 5.875056 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616152 11.494363 7.770744 32 H 6.769869 7.943528 7.060133 8.909861 7.156904 33 H 5.732498 7.626442 7.224895 11.301358 8.089859 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264046 4.332963 9.803490 5.702940 36 H 3.492001 1.080575 2.215789 6.607550 2.940498 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069754 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034815 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059094 9.631008 13.929496 10.619066 43 H 6.521052 8.785500 8.671497 13.629896 9.876668 44 H 3.382598 5.142271 5.011110 9.887906 6.132718 45 H 2.554872 3.925590 3.539288 8.134949 4.485698 46 H 2.767098 4.797423 4.188661 8.574384 5.084870 47 H 2.690677 4.482426 4.395246 9.434630 5.581537 48 H 3.436327 5.707077 5.403616 10.242147 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038006 9.079501 9.034266 7.925742 6.715102 27 C 8.701217 9.609101 9.364006 8.141993 7.057326 28 C 10.084500 10.992480 10.722787 9.478701 8.418509 29 C 10.848532 11.856188 11.712665 10.522975 9.381380 30 C 10.332894 11.440591 11.459996 10.364847 9.134181 31 C 8.979203 10.110790 10.191783 9.149168 7.886787 32 H 7.930540 8.381517 8.115096 7.353294 6.843827 33 H 9.104153 10.069957 10.132471 9.232116 8.174416 34 H 5.107212 6.002234 5.849498 4.732817 3.539550 35 H 6.804352 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251593 9.044857 8.668636 7.394868 6.411506 42 H 11.925697 12.922294 12.749783 11.539430 10.419764 43 H 11.064795 12.224690 12.326939 11.277434 10.014071 44 H 7.097196 8.255988 8.569514 7.792926 6.556456 45 H 5.425967 6.527309 6.827123 6.108551 4.918097 46 H 6.441721 7.429047 7.308099 6.150827 4.920401 47 H 6.779217 7.935562 8.090676 7.125554 5.813455 48 H 7.832420 8.935367 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625567 6.449316 7.212634 7.220864 33 H 3.166473 3.691028 4.104775 4.099174 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043298 5.001404 5.058815 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341473 9.146009 10.516523 11.167026 10.526925 38 H 10.057754 10.632970 12.018666 12.853060 12.391357 39 H 8.148498 8.179868 9.462079 10.598630 10.582417 40 H 5.896204 6.121861 7.460146 8.471800 8.316540 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743127 3.993494 4.933696 4.991259 4.056311 45 H 3.462846 4.491218 5.717422 6.141687 5.436733 46 H 3.324160 3.653792 4.733132 5.437918 5.221185 47 H 4.007774 4.726865 5.638083 5.958388 5.404080 48 H 2.666552 3.192124 3.927105 4.233658 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481670 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026376 4.977341 0.000000 35 H 2.834332 7.123831 4.781310 3.478078 0.000000 36 H 7.859562 8.747092 8.548869 5.221553 5.207272 37 H 9.149673 8.385503 9.278793 5.635466 6.817836 38 H 11.045404 9.135752 10.909110 7.025669 8.942897 39 H 9.444202 7.408353 9.508978 5.021419 8.084452 40 H 7.128751 6.481400 7.589277 2.755652 5.630265 41 H 3.369568 5.286261 4.249531 3.171777 4.523269 42 H 3.390737 7.995290 4.866317 6.933455 6.065735 43 H 2.136404 8.009670 4.124308 6.557336 4.578001 44 H 2.810308 5.155505 2.679649 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557236 3.021665 46 H 4.247579 7.421938 6.262543 2.649830 3.062937 47 H 4.427274 8.598616 6.839954 3.879415 2.513095 48 H 3.063717 7.888866 5.746273 3.745148 2.475735 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712647 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763459 4.300876 4.958922 2.472707 0.000000 41 H 8.210006 8.807143 10.090444 7.331097 5.431284 42 H 11.095783 12.250118 13.924521 11.573561 9.489876 43 H 9.732362 11.175776 13.144314 11.547100 9.237928 44 H 6.033369 7.108819 9.063437 8.307981 6.114529 45 H 4.831130 5.527635 7.345649 6.680153 4.606828 46 H 5.808387 6.877572 8.454214 6.377359 4.041427 47 H 5.372542 6.965276 8.864652 7.544056 5.156761 48 H 6.703195 8.112408 9.924598 8.087630 5.702781 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478642 5.991542 4.535135 0.000000 45 H 4.566951 7.200986 6.087937 1.772104 0.000000 46 H 3.494723 6.392310 6.055862 4.767123 4.408842 47 H 4.896415 6.871728 5.983258 4.908322 4.823642 48 H 3.556908 5.129992 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2193281147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= -0.000005 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3256 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3329 1966. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000045 0.000000443 0.000000111 2 9 0.000000294 0.000000913 0.000000519 3 9 -0.000000132 0.000000587 0.000000026 4 8 -0.000000129 0.000000050 -0.000000015 5 7 0.000000612 -0.000000191 0.000000490 6 7 0.000000348 -0.000000391 0.000000160 7 7 0.000000843 -0.000000159 0.000000547 8 7 -0.000000101 -0.000000020 -0.000000083 9 7 -0.000000384 -0.000001833 -0.000000901 10 6 0.000000593 -0.000000614 0.000000512 11 6 0.000000417 -0.000000074 0.000000677 12 6 0.000000396 0.000000284 0.000000411 13 6 0.000000095 0.000000280 0.000000180 14 6 -0.000000117 0.000000503 0.000000037 15 6 -0.000000365 0.000000696 -0.000000168 16 6 -0.000000117 0.000000288 0.000000025 17 6 -0.000000096 -0.000000062 -0.000000116 18 6 -0.000000138 -0.000000152 -0.000000266 19 6 -0.000000632 -0.000001377 -0.000001049 20 6 -0.000000225 -0.000000547 -0.000000384 21 6 -0.000000104 -0.000000676 -0.000000308 22 6 -0.000000103 -0.000001126 -0.000000521 23 6 -0.000000257 -0.000001230 -0.000000606 24 6 -0.000000387 -0.000001001 -0.000000546 25 6 -0.000000338 -0.000000756 -0.000000531 26 6 0.000000077 0.000000539 0.000000183 27 6 -0.000000080 0.000000468 0.000000120 28 6 -0.000000044 0.000000680 0.000000148 29 6 0.000000061 0.000000962 0.000000349 30 6 0.000000155 0.000001043 0.000000512 31 6 0.000000193 0.000000802 0.000000393 32 1 0.000000691 -0.000000786 0.000000403 33 1 0.000000662 0.000000269 0.000000683 34 1 -0.000000115 -0.000000086 -0.000000174 35 1 0.000000002 0.000000668 0.000000203 36 1 -0.000000094 -0.000000067 -0.000000096 37 1 -0.000000046 -0.000000637 -0.000000238 38 1 -0.000000168 -0.000001206 -0.000000541 39 1 -0.000000515 -0.000001074 -0.000000794 40 1 -0.000000381 -0.000000499 -0.000000504 41 1 -0.000000148 0.000000238 -0.000000063 42 1 0.000000071 0.000001126 0.000000389 43 1 0.000000268 0.000001264 0.000000625 44 1 0.000000443 0.000000295 0.000000542 45 1 0.000000344 0.000000043 0.000000284 46 1 -0.000000467 0.000000466 -0.000000296 47 1 -0.000000471 0.000000805 -0.000000228 48 1 -0.000000365 0.000000850 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000033 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= -6.55D-11 DEPred=-3.29D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00264 0.00301 0.00399 0.00458 Eigenvalues --- 0.00807 0.00946 0.01271 0.01431 0.01633 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02076 Eigenvalues --- 0.02129 0.02141 0.02157 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02255 0.02283 0.02298 0.02422 Eigenvalues --- 0.02470 0.02495 0.03112 0.04591 0.04676 Eigenvalues --- 0.04897 0.05104 0.05484 0.05563 0.05582 Eigenvalues --- 0.05727 0.06073 0.06218 0.06643 0.07249 Eigenvalues --- 0.07391 0.08502 0.08625 0.09925 0.12608 Eigenvalues --- 0.15149 0.15511 0.15813 0.15923 0.15952 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16019 Eigenvalues --- 0.16024 0.16145 0.16203 0.16941 0.18546 Eigenvalues --- 0.19115 0.19269 0.20914 0.21981 0.22081 Eigenvalues --- 0.22303 0.22804 0.23052 0.23362 0.23756 Eigenvalues --- 0.23974 0.24519 0.24702 0.24836 0.24983 Eigenvalues --- 0.25081 0.25133 0.25810 0.26337 0.26453 Eigenvalues --- 0.27283 0.28622 0.29433 0.29639 0.30961 Eigenvalues --- 0.32190 0.33660 0.34443 0.34491 0.34525 Eigenvalues --- 0.34624 0.34685 0.34818 0.35129 0.35359 Eigenvalues --- 0.35416 0.35443 0.35477 0.35495 0.35597 Eigenvalues --- 0.35697 0.35964 0.35985 0.36442 0.37154 Eigenvalues --- 0.39519 0.40682 0.41357 0.42029 0.42358 Eigenvalues --- 0.42891 0.44103 0.45360 0.45749 0.46620 Eigenvalues --- 0.46810 0.46881 0.47259 0.47540 0.47635 Eigenvalues --- 0.47951 0.48735 0.49254 0.50992 0.51661 Eigenvalues --- 0.52446 0.53675 0.54061 0.56072 0.59249 Eigenvalues --- 0.64557 0.67548 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.23324136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08932323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96945 -0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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 0.000015 0.000004 NO Predicted change in Energy=-5.481342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352730 -0.045691 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211065 5.092800 6 7 0 2.119618 10.938333 5.949375 7 7 0 2.690754 12.639410 4.570853 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765258 4.201916 11.975030 10 6 0 3.039175 11.819615 5.596136 11 6 0 1.470162 12.222809 4.280615 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474113 7.894576 5.808751 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684188 11.264260 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365493 10.063858 22 6 0 0.820341 5.789973 10.913497 23 6 0 2.016638 5.276168 10.391301 24 6 0 2.266329 5.347857 9.013787 25 6 0 1.326192 5.922767 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436319 2.099191 32 1 0 3.993489 11.875804 6.102688 33 1 0 0.819206 12.621160 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733576 7.069892 8.959580 37 1 0 -1.020121 6.779543 10.485428 38 1 0 0.631354 5.743186 11.980536 39 1 0 3.191579 4.950851 8.610002 40 1 0 1.514931 5.971668 7.106318 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472712 0.357953 44 1 0 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6.343726 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343195 19 C 8.189468 11.583980 12.250047 7.982084 9.175005 20 C 3.983144 7.641962 9.476519 4.753337 6.055173 21 C 4.699787 8.733143 10.833266 6.075900 7.048698 22 C 6.074299 9.959001 11.629704 6.963132 7.959507 23 C 6.765144 10.226127 11.210976 6.768346 8.007229 24 C 6.297209 9.317125 9.905938 5.611663 7.147315 25 C 4.981842 7.997379 8.968453 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719765 31 C 5.609122 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928159 6.837452 4.794720 3.124972 33 H 6.782682 3.424321 5.081063 4.308443 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847539 37 H 4.424022 8.743919 11.363587 6.577996 7.298235 38 H 6.770951 10.821200 12.678313 7.984214 8.807356 39 H 7.122506 9.756668 9.744005 5.799745 7.475704 40 H 4.925970 7.377605 7.958801 3.626028 5.627432 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768628 5.449571 44 H 4.153625 2.315878 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723600 2.043562 46 H 4.209507 4.652275 5.472446 2.627841 5.186466 47 H 3.464362 4.390145 6.573535 3.944377 5.962190 48 H 4.611217 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438602 0.000000 9 N 9.186728 11.276866 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962270 0.000000 11 C 2.203732 1.321983 5.672339 11.349283 2.086854 12 C 2.433712 3.603048 3.376433 10.050673 3.472778 13 C 3.299757 4.420374 2.971711 10.014504 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252534 10.400552 6.487082 1.163107 9.112921 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543039 8.796577 3.732598 4.832374 7.721771 22 C 7.268854 9.520628 4.877819 3.510173 8.339912 23 C 7.197320 9.410068 5.090055 2.592275 8.176545 24 C 6.376956 8.549067 4.252047 3.511258 7.359435 25 C 5.543392 7.742712 2.871081 4.833950 6.659316 26 C 4.030769 4.384341 4.428572 11.349543 4.665394 27 C 4.406734 4.500222 5.184424 11.515259 4.793931 28 C 5.494140 5.080838 6.533952 12.828819 5.644488 29 C 6.186638 5.536349 7.209795 13.920858 6.317566 30 C 5.925631 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359923 9.665664 1.081882 33 H 3.232569 2.148952 6.167529 12.293746 3.146768 34 H 3.251702 5.040938 1.913832 8.166090 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908637 9.115417 4.073362 5.635861 8.110819 38 H 8.098110 10.329687 5.836083 3.492405 9.136802 39 H 6.639124 8.699395 4.891986 3.494772 7.502435 40 H 5.135360 7.229794 2.524960 5.648040 6.229161 41 H 4.196340 4.568181 4.926723 10.706385 4.597904 42 H 7.135013 6.263845 8.282896 14.922186 7.144156 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957245 4.088086 10.981601 4.117854 45 H 2.521033 4.186617 2.766221 9.226172 3.749585 46 H 5.645381 6.978075 2.990739 9.638739 6.678419 47 H 6.640981 7.930860 3.470233 10.544961 7.750375 48 H 6.088565 6.954196 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504290 2.481299 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677297 4.387639 4.271199 3.671004 4.347086 19 C 10.386760 8.973217 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381599 6.411706 6.529581 6.146626 6.769435 22 C 9.262762 7.492119 7.596448 7.344967 7.885375 23 C 9.267952 7.684052 7.631082 7.543968 7.934401 24 C 8.384615 6.840151 6.599872 6.599409 6.872789 25 C 7.406796 5.641354 5.344396 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424465 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400229 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621506 6.564201 6.821422 6.313049 7.047306 38 H 10.098411 8.352959 8.558061 8.275874 8.864001 39 H 8.636448 7.297522 6.941228 7.075228 7.214657 40 H 6.860274 5.154858 4.628412 4.613570 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817918 42 H 5.547687 6.137419 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099616 5.348149 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084849 4.226138 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171648 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859850 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533757 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909897 7.156929 33 H 5.732497 7.626436 7.224896 11.301373 8.089865 34 H 2.428736 4.179004 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583250 2.163219 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272425 9.759360 6.901865 42 H 7.643448 10.059094 9.631007 13.929497 10.619067 43 H 6.521051 8.785499 8.671497 13.629896 9.876668 44 H 3.382592 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925592 3.539288 8.134946 4.485697 46 H 2.767097 4.797420 4.188656 8.574377 5.084865 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034267 7.925750 6.715111 27 C 8.701211 9.609096 9.364007 8.142002 7.057335 28 C 10.084494 10.992476 10.722789 9.478710 8.418517 29 C 10.848526 11.856183 11.712667 10.522983 9.381388 30 C 10.332888 11.440586 11.459997 10.364855 9.134188 31 C 8.979196 10.110785 10.191784 9.149175 7.886795 32 H 7.930550 8.381532 8.115130 7.353344 6.843875 33 H 9.104141 10.069950 10.132484 9.232147 8.174446 34 H 5.107206 6.002230 5.849499 4.732825 3.539560 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044853 8.668638 7.394877 6.411515 42 H 11.925691 12.922290 12.749784 11.539438 10.419772 43 H 11.064788 12.224685 12.326940 11.277441 10.014078 44 H 7.097178 8.255973 8.569510 7.792933 6.556465 45 H 5.425952 6.527296 6.827120 6.108559 4.918109 46 H 6.441719 7.429044 7.308093 6.150818 4.920391 47 H 6.779222 7.935566 8.090674 7.125546 5.813447 48 H 7.832419 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220844 33 H 3.166490 3.691059 4.104806 4.099196 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341460 9.145997 10.516512 11.167014 10.526912 38 H 10.057745 10.632962 12.018658 12.853051 12.391348 39 H 8.148511 8.179882 9.462093 10.598643 10.582429 40 H 5.896220 6.121877 7.460161 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733134 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958386 5.404080 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435405 5.026385 4.977359 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747115 8.548862 5.221554 5.207273 37 H 9.149660 8.385498 9.278763 5.635456 6.817831 38 H 11.045394 9.135757 10.909093 7.025662 8.942894 39 H 9.444214 7.408418 9.509024 5.021432 8.084456 40 H 7.128765 6.481462 7.589324 2.755673 5.630270 41 H 3.369568 5.286247 4.249565 3.171777 4.523268 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009649 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679641 3.643636 2.559923 45 H 4.108171 4.599317 3.788105 2.557234 3.021672 46 H 4.247583 7.421936 6.262559 2.649825 3.062937 47 H 4.427275 8.598616 6.839960 3.879413 2.513094 48 H 3.063720 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807132 10.090436 7.331112 5.431302 42 H 11.095783 12.250106 13.924513 11.573574 9.489890 43 H 9.732361 11.175763 13.144305 11.547112 9.237942 44 H 6.033362 7.108790 9.063416 8.307997 6.114549 45 H 4.831133 5.527610 7.345630 6.680168 4.606851 46 H 5.808383 6.877572 8.454212 6.377348 4.041412 47 H 5.372542 6.965286 8.864658 7.544044 5.156745 48 H 6.703195 8.112408 9.924597 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392314 6.055867 4.767122 4.408841 47 H 4.896413 6.871726 5.983258 4.908319 4.823645 48 H 3.556902 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189971140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1100 308. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000378 0.000000108 2 9 0.000000297 0.000000901 0.000000544 3 9 -0.000000142 0.000000597 0.000000032 4 8 -0.000000043 0.000000012 -0.000000045 5 7 0.000000463 -0.000000061 0.000000471 6 7 0.000000464 -0.000000384 0.000000306 7 7 0.000000762 -0.000000288 0.000000614 8 7 -0.000000170 -0.000000025 -0.000000189 9 7 -0.000000457 -0.000001790 -0.000000970 10 6 0.000000621 -0.000000526 0.000000458 11 6 0.000000591 -0.000000050 0.000000562 12 6 0.000000382 0.000000132 0.000000359 13 6 0.000000020 0.000000334 0.000000129 14 6 -0.000000069 0.000000539 0.000000055 15 6 -0.000000373 0.000000669 -0.000000141 16 6 -0.000000141 0.000000231 -0.000000027 17 6 -0.000000088 -0.000000001 -0.000000076 18 6 -0.000000149 -0.000000187 -0.000000162 19 6 -0.000000325 -0.000001558 -0.000000763 20 6 -0.000000211 -0.000000523 -0.000000389 21 6 -0.000000154 -0.000000743 -0.000000364 22 6 -0.000000274 -0.000001033 -0.000000508 23 6 -0.000000314 -0.000001199 -0.000000670 24 6 -0.000000395 -0.000000979 -0.000000713 25 6 -0.000000364 -0.000000637 -0.000000523 26 6 0.000000061 0.000000527 0.000000206 27 6 -0.000000047 0.000000453 0.000000094 28 6 -0.000000065 0.000000683 0.000000147 29 6 0.000000087 0.000000955 0.000000344 30 6 0.000000173 0.000001030 0.000000496 31 6 0.000000140 0.000000837 0.000000406 32 1 0.000000651 -0.000000788 0.000000393 33 1 0.000000658 0.000000271 0.000000686 34 1 -0.000000095 -0.000000080 -0.000000114 35 1 0.000000012 0.000000712 0.000000221 36 1 -0.000000087 -0.000000046 -0.000000090 37 1 -0.000000053 -0.000000656 -0.000000234 38 1 -0.000000165 -0.000001228 -0.000000505 39 1 -0.000000476 -0.000001081 -0.000000795 40 1 -0.000000370 -0.000000506 -0.000000519 41 1 -0.000000139 0.000000242 -0.000000057 42 1 0.000000070 0.000001125 0.000000402 43 1 0.000000268 0.000001263 0.000000627 44 1 0.000000447 0.000000361 0.000000519 45 1 0.000000318 -0.000000032 0.000000317 46 1 -0.000000482 0.000000482 -0.000000316 47 1 -0.000000476 0.000000806 -0.000000216 48 1 -0.000000369 0.000000859 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000022 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= -5.05D-11 DEPred=-5.48D-12 R= 9.21D+00 Trust test= 9.21D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00258 0.00305 0.00401 0.00478 Eigenvalues --- 0.00801 0.00944 0.01267 0.01433 0.01632 Eigenvalues --- 0.01797 0.01923 0.02041 0.02068 0.02077 Eigenvalues --- 0.02128 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02283 0.02298 0.02421 Eigenvalues --- 0.02470 0.02495 0.03109 0.04598 0.04677 Eigenvalues --- 0.04880 0.05104 0.05487 0.05563 0.05580 Eigenvalues --- 0.05758 0.06053 0.06213 0.06642 0.07256 Eigenvalues --- 0.07391 0.08500 0.08611 0.09909 0.12605 Eigenvalues --- 0.15134 0.15522 0.15796 0.15920 0.15952 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16019 Eigenvalues --- 0.16023 0.16142 0.16209 0.16947 0.18504 Eigenvalues --- 0.19093 0.19267 0.20888 0.21996 0.22087 Eigenvalues --- 0.22228 0.22795 0.23040 0.23366 0.23754 Eigenvalues --- 0.23971 0.24499 0.24697 0.24838 0.24980 Eigenvalues --- 0.25080 0.25133 0.25813 0.26342 0.26454 Eigenvalues --- 0.27292 0.28616 0.29433 0.29674 0.30976 Eigenvalues --- 0.32184 0.33649 0.34443 0.34489 0.34523 Eigenvalues --- 0.34609 0.34685 0.34815 0.35141 0.35360 Eigenvalues --- 0.35417 0.35442 0.35476 0.35495 0.35600 Eigenvalues --- 0.35700 0.35969 0.35987 0.36441 0.37131 Eigenvalues --- 0.39507 0.40638 0.41370 0.42083 0.42353 Eigenvalues --- 0.42880 0.44058 0.45359 0.45683 0.46607 Eigenvalues --- 0.46808 0.46871 0.47191 0.47543 0.47631 Eigenvalues --- 0.47950 0.48739 0.49235 0.50936 0.51633 Eigenvalues --- 0.52399 0.53691 0.54055 0.56099 0.59272 Eigenvalues --- 0.64635 0.67548 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.05226984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08347798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 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0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.203394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352722 -0.045694 4 8 0 1.084105 8.429513 4.475448 5 7 0 1.111880 11.211062 5.092800 6 7 0 2.119614 10.938333 5.949388 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488454 7.380325 6.491851 9 7 0 3.765264 4.201925 11.975030 10 6 0 3.039179 11.819604 5.596146 11 6 0 1.470181 12.222794 4.280607 12 6 0 -0.110306 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367105 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684196 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110085 6.365469 10.063855 22 6 0 0.820331 5.789951 10.913494 23 6 0 2.016641 5.276174 10.391301 24 6 0 2.266344 5.347888 9.013791 25 6 0 1.326205 5.922796 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333103 10.497239 0.042740 30 6 0 -0.785516 10.862265 0.785312 31 6 0 -0.896476 10.436319 2.099190 32 1 0 3.993489 11.875793 6.102707 33 1 0 0.819235 12.621141 3.514912 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976488 4.142135 36 1 0 -2.733578 7.069888 8.959579 37 1 0 -1.020144 6.779496 10.485424 38 1 0 0.631335 5.743143 11.980530 39 1 0 3.191603 4.950904 8.610007 40 1 0 1.514953 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811355 -0.987686 43 1 0 -1.573382 11.472712 0.357952 44 1 0 -0.940698 11.088949 4.832312 45 1 0 -0.255091 10.114677 6.144215 46 1 0 -0.485816 6.497251 3.634456 47 1 0 -2.261070 6.515253 3.636679 48 1 0 -1.369391 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931007 5.191590 6.206965 3.088519 1.350426 7 N 7.631357 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380977 9 N 9.349678 12.700827 13.150263 9.016920 10.175143 10 C 7.212565 5.853095 6.192077 4.070749 2.082826 11 C 6.597614 4.029098 5.271992 3.817853 1.345972 12 C 4.088575 3.016210 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527854 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583980 12.250045 7.982083 9.174997 20 C 3.983144 7.641963 9.476518 4.753336 6.055170 21 C 4.699786 8.733152 10.833273 6.075908 7.048714 22 C 6.074299 9.959008 11.629710 6.963138 7.959518 23 C 6.765145 10.226127 11.210974 6.768345 8.007222 24 C 6.297210 9.317118 9.905928 5.611653 7.147291 25 C 4.981843 7.997371 8.968443 4.473582 6.123588 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998000 6.928167 6.837472 4.794720 3.124972 33 H 6.782697 3.424329 5.081035 4.308425 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363600 6.578011 7.298267 38 H 6.770950 10.821212 12.678323 7.984225 8.807377 39 H 7.122507 9.756655 9.743988 5.799728 7.475665 40 H 4.925972 7.377590 7.958783 3.626004 5.627388 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627843 5.186465 47 H 3.464355 4.390144 6.573534 3.944379 5.962190 48 H 4.611214 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186715 11.276844 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299761 4.420370 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742886 6.943033 3.172544 10.365095 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028372 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252522 10.400532 6.487083 1.163107 9.112900 20 C 5.632505 7.872631 2.462875 5.393382 6.856308 21 C 6.543049 8.796590 3.732601 4.832374 7.721780 22 C 7.268860 9.520635 4.877820 3.510173 8.339916 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376925 8.549026 4.252046 3.511258 7.359394 25 C 5.543360 7.742673 2.871079 4.833950 6.659277 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406748 4.500218 5.184423 11.515257 4.793941 28 C 5.494156 5.080837 6.533952 12.828817 5.644501 29 C 6.186652 5.536353 7.209795 13.920857 6.317580 30 C 5.925642 5.438112 6.691542 13.794184 6.220041 31 C 4.916587 4.881699 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665636 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251701 5.040925 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897796 8.927703 3.350617 7.717066 8.197391 37 H 6.908663 9.115450 4.073366 5.635861 8.110847 38 H 8.098127 10.329707 5.836085 3.492406 9.136819 39 H 6.639079 8.699335 4.891983 3.494773 7.502376 40 H 5.135309 7.229734 2.524955 5.648040 6.229101 41 H 4.196355 4.568172 4.926722 10.706383 4.597911 42 H 7.135028 6.263850 8.282895 14.922185 7.144172 43 H 6.722197 6.106773 7.453148 14.707888 6.988185 44 H 3.261296 3.957248 4.088091 10.981603 4.117854 45 H 2.521030 4.186617 2.766223 9.226175 3.749583 46 H 5.645386 6.978067 2.990742 9.638744 6.678418 47 H 6.640982 7.930856 3.470235 10.544965 7.750374 48 H 6.088571 6.954193 4.179704 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973217 8.930555 8.920799 9.263589 20 C 7.394470 5.368950 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146629 6.769433 22 C 9.262773 7.492133 7.596455 7.344969 7.885374 23 C 9.267942 7.684053 7.631082 7.543969 7.934404 24 C 8.384584 6.840139 6.599864 6.599407 6.872796 25 C 7.406765 5.641340 5.344387 5.237345 5.562445 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728962 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874733 5.922516 34 H 4.400217 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672066 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863998 39 H 8.636399 7.297499 6.941213 7.075225 7.214665 40 H 6.860223 5.154829 4.628392 4.613565 4.790863 41 H 4.034883 3.827192 2.725648 3.862785 3.817917 42 H 5.547684 6.137418 5.438167 6.176642 6.058325 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084840 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368942 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554670 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616152 11.494363 7.770744 32 H 6.769872 7.943540 7.060142 8.909870 7.156913 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142275 5.011112 9.887906 6.132719 45 H 2.554875 3.925598 3.539293 8.134949 4.485701 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434631 5.581537 48 H 3.436327 5.707075 5.403615 10.242145 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079502 9.034266 7.925741 6.715101 27 C 8.701219 9.609102 9.364006 8.141993 7.057325 28 C 10.084502 10.992482 10.722788 9.478700 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930555 8.381532 8.115106 7.353298 6.843831 33 H 9.104160 10.069964 10.132475 9.232118 8.174419 34 H 5.107213 6.002236 5.849499 4.732816 3.539550 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668637 7.394867 6.411505 42 H 11.925698 12.922296 12.749783 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569515 7.792924 6.556455 45 H 5.425972 6.527313 6.827124 6.108549 4.918097 46 H 6.441717 7.429043 7.308097 6.150826 4.920399 47 H 6.779216 7.935562 8.090677 7.125556 5.813458 48 H 7.832418 8.935365 8.935489 7.822525 6.540325 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166476 3.691034 4.104781 4.099178 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341475 9.146012 10.516526 11.167029 10.526928 38 H 10.057756 10.632972 12.018669 12.853062 12.391359 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896202 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437918 5.221186 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026379 4.977345 0.000000 35 H 2.834332 7.123832 4.781310 3.478078 0.000000 36 H 7.859564 8.747107 8.548877 5.221554 5.207273 37 H 9.149676 8.385521 9.278802 5.635469 6.817837 38 H 11.045406 9.135770 10.909118 7.025671 8.942898 39 H 9.444200 7.408351 9.508978 5.021417 8.084452 40 H 7.128749 6.481398 7.589276 2.755649 5.630265 41 H 3.369568 5.286260 4.249538 3.171777 4.523268 42 H 3.390737 7.995285 4.866320 6.933455 6.065734 43 H 2.136404 8.009665 4.124306 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643637 2.559925 45 H 4.108169 4.599314 3.788109 2.557236 3.021667 46 H 4.247581 7.421938 6.262546 2.649829 3.062936 47 H 4.427273 8.598616 6.839954 3.879415 2.513094 48 H 3.063717 7.888863 5.746273 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807145 10.090446 7.331095 5.431281 42 H 11.095784 12.250120 13.924524 11.573559 9.489874 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033375 7.108824 9.063441 8.307978 6.114526 45 H 4.831140 5.527643 7.345654 6.680149 4.606825 46 H 5.808380 6.877567 8.454210 6.377359 4.041427 47 H 5.372537 6.965274 8.864650 7.544060 5.156765 48 H 6.703192 8.112406 9.924596 8.087629 5.702781 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767124 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191330688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2494 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 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 0.000000397 0.000000073 2 9 0.000000235 0.000000917 0.000000540 3 9 -0.000000184 0.000000610 0.000000049 4 8 -0.000000060 0.000000053 -0.000000152 5 7 0.000000444 0.000000003 0.000000252 6 7 0.000000618 -0.000000499 0.000000501 7 7 0.000000494 -0.000000330 0.000000536 8 7 -0.000000169 -0.000000033 -0.000000144 9 7 -0.000000482 -0.000001771 -0.000000993 10 6 0.000000622 -0.000000545 0.000000420 11 6 0.000000763 0.000000148 0.000000641 12 6 0.000000282 0.000000049 0.000000363 13 6 0.000000092 0.000000324 0.000000172 14 6 -0.000000092 0.000000475 0.000000070 15 6 -0.000000349 0.000000653 -0.000000141 16 6 -0.000000066 0.000000288 -0.000000025 17 6 -0.000000078 0.000000022 -0.000000110 18 6 -0.000000147 -0.000000205 -0.000000167 19 6 -0.000000301 -0.000001586 -0.000000739 20 6 -0.000000212 -0.000000533 -0.000000348 21 6 -0.000000146 -0.000000723 -0.000000396 22 6 -0.000000187 -0.000001056 -0.000000530 23 6 -0.000000403 -0.000001147 -0.000000708 24 6 -0.000000431 -0.000000979 -0.000000711 25 6 -0.000000316 -0.000000697 -0.000000488 26 6 0.000000072 0.000000535 0.000000257 27 6 -0.000000004 0.000000451 0.000000049 28 6 -0.000000036 0.000000671 0.000000158 29 6 0.000000069 0.000000969 0.000000369 30 6 0.000000209 0.000001034 0.000000437 31 6 0.000000153 0.000000860 0.000000369 32 1 0.000000658 -0.000000798 0.000000391 33 1 0.000000676 0.000000219 0.000000745 34 1 -0.000000129 -0.000000107 -0.000000062 35 1 -0.000000007 0.000000713 0.000000219 36 1 -0.000000060 -0.000000062 -0.000000079 37 1 -0.000000050 -0.000000618 -0.000000230 38 1 -0.000000149 -0.000001208 -0.000000495 39 1 -0.000000487 -0.000001106 -0.000000785 40 1 -0.000000393 -0.000000518 -0.000000530 41 1 -0.000000137 0.000000237 -0.000000056 42 1 0.000000070 0.000001115 0.000000414 43 1 0.000000266 0.000001255 0.000000639 44 1 0.000000425 0.000000358 0.000000497 45 1 0.000000336 -0.000000001 0.000000358 46 1 -0.000000482 0.000000482 -0.000000319 47 1 -0.000000479 0.000000811 -0.000000210 48 1 -0.000000370 0.000000869 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000529 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 0.000000031 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= 2.55D-11 DEPred=-5.20D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00265 0.00300 0.00398 0.00454 Eigenvalues --- 0.00808 0.00948 0.01274 0.01432 0.01633 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02077 Eigenvalues --- 0.02128 0.02141 0.02157 0.02176 0.02185 Eigenvalues --- 0.02194 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02255 0.02283 0.02299 0.02422 Eigenvalues --- 0.02470 0.02495 0.03116 0.04597 0.04674 Eigenvalues --- 0.04898 0.05106 0.05486 0.05562 0.05584 Eigenvalues --- 0.05724 0.06071 0.06225 0.06643 0.07254 Eigenvalues --- 0.07390 0.08504 0.08613 0.09923 0.12605 Eigenvalues --- 0.15144 0.15512 0.15815 0.15917 0.15953 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16019 Eigenvalues --- 0.16023 0.16145 0.16198 0.16946 0.18547 Eigenvalues --- 0.19111 0.19268 0.20898 0.21988 0.22082 Eigenvalues --- 0.22309 0.22813 0.23046 0.23361 0.23751 Eigenvalues --- 0.23972 0.24534 0.24703 0.24839 0.24982 Eigenvalues --- 0.25081 0.25132 0.25810 0.26358 0.26462 Eigenvalues --- 0.27287 0.28627 0.29433 0.29669 0.30971 Eigenvalues --- 0.32185 0.33646 0.34445 0.34490 0.34526 Eigenvalues --- 0.34629 0.34686 0.34815 0.35138 0.35361 Eigenvalues --- 0.35417 0.35442 0.35477 0.35495 0.35606 Eigenvalues --- 0.35702 0.35964 0.35986 0.36445 0.37153 Eigenvalues --- 0.39514 0.40664 0.41387 0.42095 0.42352 Eigenvalues --- 0.42881 0.44120 0.45359 0.45696 0.46608 Eigenvalues --- 0.46808 0.46873 0.47248 0.47535 0.47629 Eigenvalues --- 0.47953 0.48748 0.49242 0.50937 0.51637 Eigenvalues --- 0.52540 0.53717 0.54079 0.56092 0.59258 Eigenvalues --- 0.64619 0.67615 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.49575418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08179400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.279232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978186 6.697039 2 9 0 -1.998397 10.815031 2.790370 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084109 8.429513 4.475450 5 7 0 1.111874 11.211068 5.092798 6 7 0 2.119619 10.938338 5.949371 7 7 0 2.690747 12.639418 4.570850 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765255 4.201907 11.975029 10 6 0 3.039172 11.819622 5.596131 11 6 0 1.470155 12.222814 4.280614 12 6 0 -0.110307 10.438747 5.112236 13 6 0 -0.053782 9.196366 4.180118 14 6 0 -1.351945 8.342812 4.378001 15 6 0 -1.367095 7.117274 3.454778 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277746 8.053092 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981013 4.684181 11.264259 20 6 0 0.124250 6.435521 8.682216 21 6 0 -0.110071 6.365496 10.063859 22 6 0 0.820343 5.789975 10.913498 23 6 0 2.016636 5.276164 10.391301 24 6 0 2.266325 5.347848 9.013786 25 6 0 1.326189 5.922760 8.172834 26 6 0 0.068958 9.647073 2.728424 27 6 0 1.185579 9.288440 1.971347 28 6 0 1.298764 9.714401 0.656573 29 6 0 0.333109 10.497242 0.042743 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875814 6.102681 33 1 0 0.819197 12.621164 3.514931 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211277 8.976481 4.142131 36 1 0 -2.733574 7.069897 8.959582 37 1 0 -1.020116 6.779552 10.485430 38 1 0 0.631358 5.743191 11.980538 39 1 0 3.191572 4.950838 8.610000 40 1 0 1.514926 5.971659 7.106317 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455434 10.811359 -0.987683 43 1 0 -1.573378 11.472710 0.357953 44 1 0 -0.940704 11.088940 4.832318 45 1 0 -0.255086 10.114672 6.144218 46 1 0 -0.485806 6.497247 3.634459 47 1 0 -2.261060 6.515246 3.636676 48 1 0 -1.369378 7.424933 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889962 5.610905 2.849375 0.000000 6 N 5.931009 5.191584 6.206943 3.088516 1.350426 7 N 7.631348 5.337281 5.675146 4.507071 2.192134 8 N 2.556133 5.270496 7.409146 2.763988 4.380984 9 N 9.349677 12.700829 13.150266 9.016922 10.175160 10 C 7.212565 5.853085 6.192060 4.070755 2.082825 11 C 6.597601 4.029086 5.272006 3.817870 1.345972 12 C 4.088565 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715825 3.809644 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923938 18 C 2.543405 6.357607 8.778619 4.076002 5.343198 19 C 8.189468 11.583982 12.250048 7.982085 9.175013 20 C 3.983144 7.641962 9.476519 4.753337 6.055177 21 C 4.699787 8.733142 10.833265 6.075899 7.048699 22 C 6.074299 9.959000 11.629703 6.963131 7.959509 23 C 6.765144 10.226128 11.210977 6.768347 8.007235 24 C 6.297208 9.317127 9.905939 5.611666 7.147325 25 C 4.981842 7.997380 8.968454 4.473596 6.123622 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649261 3.666795 28 C 7.594935 4.078694 1.344339 4.034951 4.685619 29 C 7.842457 3.617508 2.352515 4.948575 5.159368 30 C 6.929461 2.343837 3.609875 4.799048 4.719762 31 C 5.609121 1.354766 4.068523 3.687353 3.687190 32 H 7.998004 6.928156 6.837446 4.794722 3.124972 33 H 6.782677 3.424316 5.081068 4.308447 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239594 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449028 7.254357 10.607632 6.044063 6.847538 37 H 4.424023 8.743916 11.363585 6.577994 7.298232 38 H 6.770951 10.821199 12.678312 7.984213 8.807357 39 H 7.122505 9.756671 9.744008 5.799749 7.475717 40 H 4.925969 7.377607 7.958804 3.626033 5.627444 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128860 43 H 7.371083 2.555354 4.509793 5.768628 5.449568 44 H 4.153620 2.315878 6.154670 3.361514 2.072641 45 H 3.494981 3.844208 6.773014 2.723599 2.043562 46 H 4.209508 4.652277 5.472448 2.627841 5.186467 47 H 3.464365 4.390145 6.573535 3.944377 5.962190 48 H 4.611219 3.469287 4.882163 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444751 6.438607 0.000000 9 N 9.186739 11.276880 7.632928 0.000000 10 C 1.321749 1.358184 5.740545 9.962286 0.000000 11 C 2.203732 1.321983 5.672342 11.349294 2.086854 12 C 2.433713 3.603048 3.376434 10.050676 3.472779 13 C 3.299756 4.420375 2.971712 10.014505 4.295687 14 C 4.610608 5.902657 2.477976 10.052247 5.731837 15 C 5.742883 6.943038 3.172541 10.365089 6.790631 16 C 4.711599 6.433659 1.304840 8.894366 5.985059 17 C 6.028379 8.039317 2.306679 7.760709 7.344408 18 C 5.242649 7.370885 1.378628 6.862795 6.549247 19 C 8.252545 10.400565 6.487083 1.163107 9.112935 20 C 5.632521 7.872647 2.462875 5.393382 6.856328 21 C 6.543043 8.796580 3.732598 4.832374 7.721776 22 C 7.268859 9.520633 4.877818 3.510173 8.339919 23 C 7.197330 9.410079 5.090055 2.592275 8.176557 24 C 6.376969 8.549082 4.252047 3.511258 7.359451 25 C 5.543404 7.742725 2.871082 4.833950 6.659331 26 C 4.030766 4.384340 4.428573 11.349545 4.665392 27 C 4.406730 4.500223 5.184424 11.515260 4.793929 28 C 5.494136 5.080837 6.533952 12.828820 5.644484 29 C 6.186634 5.536346 7.209795 13.920859 6.317561 30 C 5.925627 5.438100 6.691542 13.794186 6.220024 31 C 4.916576 4.881689 5.366661 12.575045 5.443475 32 H 2.100892 2.150984 6.359930 9.665682 1.081882 33 H 3.232569 2.148952 6.167532 12.293755 3.146768 34 H 3.251706 5.040943 1.913832 8.166091 4.395274 35 H 5.086419 6.134390 3.322203 10.948506 6.145306 36 H 6.897803 8.927698 3.350617 7.717063 8.197396 37 H 6.908637 9.115415 4.073361 5.635861 8.110819 38 H 8.098114 10.329690 5.836082 3.492406 9.136807 39 H 6.639141 8.699415 4.891986 3.494772 7.502456 40 H 5.135375 7.229811 2.524960 5.648040 6.229179 41 H 4.196337 4.568184 4.926724 10.706386 4.597903 42 H 7.135009 6.263841 8.282896 14.922187 7.144151 43 H 6.722183 6.106757 7.453148 14.707890 6.988167 44 H 3.261298 3.957244 4.088086 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749586 46 H 5.645382 6.978078 2.990737 9.638735 6.678421 47 H 6.640982 7.930861 3.470232 10.544958 7.750376 48 H 6.088564 6.954195 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213432 4.789383 4.818321 3.915602 4.672960 18 C 6.677299 4.387638 4.271199 3.671004 4.347085 19 C 10.386769 8.973220 8.930557 8.920799 9.263583 20 C 7.394479 5.368947 5.284208 4.933880 5.478595 21 C 8.381600 6.411704 6.529579 6.146626 6.769434 22 C 9.262766 7.492118 7.596447 7.344966 7.885373 23 C 9.267961 7.684054 7.631082 7.543967 7.934398 24 C 8.384627 6.840156 6.599874 6.599408 6.872786 25 C 7.406806 5.641358 5.344399 5.237347 5.562436 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714872 5.089184 4.354289 5.125957 5.094788 30 C 4.376786 4.399718 3.851667 4.424464 4.635648 31 C 3.681182 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635531 7.641397 33 H 1.081064 2.859773 3.596360 4.874735 5.922525 34 H 4.400234 2.662677 1.923721 2.474487 3.070478 35 H 4.910275 2.737408 2.169004 1.093445 2.154471 36 H 8.131214 5.747413 5.877622 4.951777 5.672070 37 H 8.621502 6.564197 6.821419 6.313049 7.047306 38 H 10.098412 8.352957 8.558060 8.275873 8.864000 39 H 8.636464 7.297528 6.941231 7.075228 7.214653 40 H 6.860288 5.154864 4.628415 4.613570 4.790848 41 H 4.034902 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137419 5.438167 6.176642 6.058328 43 H 5.021257 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992416 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769881 7.943551 7.060160 8.909914 7.156939 33 H 5.732496 7.626433 7.224896 11.301381 8.089868 34 H 2.428736 4.179004 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521050 8.785499 8.671496 13.629898 9.876668 44 H 3.382589 5.142259 5.011101 9.887905 6.132712 45 H 2.554875 3.925590 3.539288 8.134948 4.485697 46 H 2.767096 4.797420 4.188655 8.574373 5.084862 47 H 2.690678 4.482429 4.395245 9.434625 5.581535 48 H 3.436327 5.707078 5.403614 10.242139 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079495 9.034267 7.925752 6.715112 27 C 8.701210 9.609095 9.364008 8.142004 7.057337 28 C 10.084493 10.992475 10.722789 9.478711 8.418519 29 C 10.848525 11.856183 11.712667 10.522984 9.381389 30 C 10.332887 11.440586 11.459997 10.364856 9.134190 31 C 8.979195 10.110784 10.191785 9.149177 7.886796 32 H 7.930556 8.381542 8.115145 7.353364 6.843892 33 H 9.104141 10.069952 10.132490 9.232157 8.174455 34 H 5.107205 6.002230 5.849500 4.732827 3.539563 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044852 8.668639 7.394879 6.411517 42 H 11.925689 12.922289 12.749785 11.539439 10.419773 43 H 11.064787 12.224684 12.326940 11.277442 10.014080 44 H 7.097175 8.255972 8.569512 7.792936 6.556467 45 H 5.425950 6.527295 6.827122 6.108563 4.918113 46 H 6.441717 7.429042 7.308089 6.150813 4.920386 47 H 6.779223 7.935565 8.090672 7.125542 5.813443 48 H 7.832418 8.935363 8.935483 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635143 5.625548 6.449289 7.212606 7.220839 33 H 3.166492 3.691063 4.104810 4.099197 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341457 9.145995 10.516509 11.167012 10.526910 38 H 10.057743 10.632960 12.018657 12.853050 12.391346 39 H 8.148515 8.179885 9.462096 10.598646 10.582432 40 H 5.896223 6.121881 7.460164 8.471816 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933702 4.991265 4.056317 45 H 3.462846 4.491217 5.717421 6.141688 5.436736 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481650 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435405 5.026390 4.977363 0.000000 35 H 2.834332 7.123833 4.781304 3.478078 0.000000 36 H 7.859560 8.747118 8.548858 5.221554 5.207273 37 H 9.149657 8.385499 9.278759 5.635454 6.817830 38 H 11.045393 9.135764 10.909092 7.025661 8.942894 39 H 9.444217 7.408442 9.509038 5.021435 8.084457 40 H 7.128768 6.481482 7.589336 2.755678 5.630270 41 H 3.369568 5.286245 4.249570 3.171776 4.523268 42 H 3.390737 7.995258 4.866339 6.933455 6.065733 43 H 2.136404 8.009644 4.124303 6.557336 4.577999 44 H 2.810312 5.155506 2.679640 3.643636 2.559922 45 H 4.108172 4.599318 3.788105 2.557234 3.021674 46 H 4.247585 7.421939 6.262562 2.649824 3.062937 47 H 4.427275 8.598618 6.839959 3.879412 2.513093 48 H 3.063720 7.888856 5.746285 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090435 7.331115 5.431305 42 H 11.095782 12.250103 13.924511 11.573576 9.489892 43 H 9.732360 11.175761 13.144304 11.547114 9.237944 44 H 6.033358 7.108784 9.063414 8.308002 6.114553 45 H 4.831131 5.527605 7.345628 6.680173 4.606857 46 H 5.808384 6.877571 8.454211 6.377342 4.041406 47 H 5.372545 6.965288 8.864659 7.544039 5.156740 48 H 6.703197 8.112408 9.924596 8.087617 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991549 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408841 47 H 4.896413 6.871726 5.983258 4.908317 4.823646 48 H 3.556901 5.129991 4.541119 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188728711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2781 383. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000009 0.000000371 0.000000123 2 9 0.000000343 0.000000889 0.000000520 3 9 -0.000000100 0.000000583 0.000000001 4 8 -0.000000072 -0.000000001 -0.000000034 5 7 0.000000559 -0.000000077 0.000000605 6 7 0.000000331 -0.000000296 0.000000152 7 7 0.000000899 -0.000000112 0.000000494 8 7 -0.000000178 -0.000000002 -0.000000176 9 7 -0.000000414 -0.000001817 -0.000000930 10 6 0.000000564 -0.000000699 0.000000598 11 6 0.000000406 -0.000000258 0.000000617 12 6 0.000000457 0.000000217 0.000000349 13 6 0.000000028 0.000000366 0.000000108 14 6 -0.000000068 0.000000487 0.000000039 15 6 -0.000000402 0.000000699 -0.000000159 16 6 -0.000000109 0.000000243 0.000000023 17 6 -0.000000087 0.000000016 -0.000000097 18 6 -0.000000119 -0.000000207 -0.000000201 19 6 -0.000000535 -0.000001424 -0.000000955 20 6 -0.000000218 -0.000000517 -0.000000418 21 6 -0.000000136 -0.000000768 -0.000000334 22 6 -0.000000158 -0.000001095 -0.000000529 23 6 -0.000000263 -0.000001230 -0.000000617 24 6 -0.000000393 -0.000000985 -0.000000580 25 6 -0.000000336 -0.000000635 -0.000000515 26 6 0.000000064 0.000000524 0.000000146 27 6 -0.000000109 0.000000464 0.000000157 28 6 -0.000000072 0.000000674 0.000000177 29 6 0.000000096 0.000000962 0.000000306 30 6 0.000000125 0.000001043 0.000000557 31 6 0.000000166 0.000000791 0.000000441 32 1 0.000000697 -0.000000762 0.000000405 33 1 0.000000665 0.000000302 0.000000668 34 1 -0.000000099 -0.000000075 -0.000000111 35 1 0.000000038 0.000000722 0.000000220 36 1 -0.000000110 -0.000000051 -0.000000084 37 1 -0.000000062 -0.000000676 -0.000000232 38 1 -0.000000178 -0.000001232 -0.000000538 39 1 -0.000000496 -0.000001054 -0.000000793 40 1 -0.000000363 -0.000000500 -0.000000504 41 1 -0.000000157 0.000000252 -0.000000067 42 1 0.000000073 0.000001132 0.000000379 43 1 0.000000264 0.000001271 0.000000614 44 1 0.000000456 0.000000343 0.000000556 45 1 0.000000330 -0.000000001 0.000000258 46 1 -0.000000472 0.000000484 -0.000000311 47 1 -0.000000470 0.000000795 -0.000000224 48 1 -0.000000372 0.000000846 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000049 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= -9.55D-12 DEPred=-7.28D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00207 0.00254 0.00309 0.00401 0.00507 Eigenvalues --- 0.00796 0.00940 0.01256 0.01437 0.01633 Eigenvalues --- 0.01797 0.01923 0.02040 0.02068 0.02075 Eigenvalues --- 0.02129 0.02139 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02285 0.02298 0.02422 Eigenvalues --- 0.02470 0.02494 0.03103 0.04598 0.04676 Eigenvalues --- 0.04868 0.05102 0.05488 0.05561 0.05578 Eigenvalues --- 0.05793 0.06035 0.06206 0.06642 0.07265 Eigenvalues --- 0.07395 0.08497 0.08603 0.09902 0.12611 Eigenvalues --- 0.15146 0.15521 0.15779 0.15916 0.15952 Eigenvalues --- 0.15995 0.16001 0.16001 0.16007 0.16019 Eigenvalues --- 0.16023 0.16140 0.16209 0.16956 0.18452 Eigenvalues --- 0.19059 0.19266 0.20914 0.22000 0.22074 Eigenvalues --- 0.22117 0.22784 0.23039 0.23370 0.23754 Eigenvalues --- 0.23972 0.24474 0.24701 0.24842 0.24977 Eigenvalues --- 0.25081 0.25134 0.25814 0.26340 0.26459 Eigenvalues --- 0.27294 0.28622 0.29433 0.29700 0.30989 Eigenvalues --- 0.32190 0.33624 0.34440 0.34488 0.34519 Eigenvalues --- 0.34593 0.34685 0.34814 0.35149 0.35362 Eigenvalues --- 0.35417 0.35440 0.35476 0.35494 0.35606 Eigenvalues --- 0.35702 0.35969 0.35988 0.36431 0.37118 Eigenvalues --- 0.39487 0.40599 0.41354 0.42066 0.42359 Eigenvalues --- 0.42881 0.44025 0.45355 0.45714 0.46616 Eigenvalues --- 0.46809 0.46869 0.47192 0.47533 0.47609 Eigenvalues --- 0.47943 0.48678 0.49233 0.50854 0.51599 Eigenvalues --- 0.52408 0.53702 0.54069 0.56113 0.59298 Eigenvalues --- 0.64718 0.67606 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.93601082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07406267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65152 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.188927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697039 2 9 0 -1.998397 10.815041 2.790372 3 9 0 2.386528 9.352714 -0.045699 4 8 0 1.084104 8.429515 4.475448 5 7 0 1.111885 11.211062 5.092799 6 7 0 2.119613 10.938335 5.949392 7 7 0 2.690786 12.639379 4.570846 8 7 0 -0.488454 7.380330 6.491854 9 7 0 3.765266 4.201929 11.975032 10 6 0 3.039184 11.819600 5.596149 11 6 0 1.470193 12.222786 4.280599 12 6 0 -0.110304 10.438754 5.112232 13 6 0 -0.053785 9.196371 4.180117 14 6 0 -1.351950 8.342822 4.378005 15 6 0 -1.367110 7.117284 3.454780 16 6 0 -1.474115 7.894583 5.808755 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863483 7.031232 7.771736 19 6 0 2.981022 4.684199 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110096 6.365447 10.063853 22 6 0 0.820321 5.789930 10.913492 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266355 5.347912 9.013795 25 6 0 1.326215 5.922819 8.172842 26 6 0 0.068952 9.647074 2.728421 27 6 0 1.185568 9.288432 1.971341 28 6 0 1.298751 9.714391 0.656567 29 6 0 0.333098 10.497236 0.042738 30 6 0 -0.785518 10.862265 0.785312 31 6 0 -0.896477 10.436321 2.099190 32 1 0 3.993492 11.875789 6.102714 33 1 0 0.819252 12.621129 3.514898 34 1 0 0.904848 7.986692 5.328332 35 1 0 -2.211281 8.976493 4.142138 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020164 6.779456 10.485421 38 1 0 0.631316 5.743105 11.980526 39 1 0 3.191623 4.950946 8.610014 40 1 0 1.514972 5.971756 7.106331 41 1 0 1.959744 8.677229 2.417916 42 1 0 0.455421 10.811350 -0.987689 43 1 0 -1.573383 11.472714 0.357952 44 1 0 -0.940694 11.088955 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485822 6.497254 3.634457 47 1 0 -2.261076 6.515259 3.636683 48 1 0 -1.369397 7.424943 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717505 5.423031 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444977 3.889968 5.610912 2.849367 0.000000 6 N 5.931009 5.191591 6.206976 3.088522 1.350426 7 N 7.631363 5.337296 5.675141 4.507048 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016921 10.175141 10 C 7.212569 5.853097 6.192086 4.070747 2.082826 11 C 6.597622 4.029099 5.271986 3.817844 1.345972 12 C 4.088581 3.016209 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848415 3.008378 5.879222 2.439543 3.848144 15 C 3.715816 3.809642 5.598241 2.961784 5.058413 16 C 1.737637 4.232562 7.162774 2.933998 4.266031 17 C 1.714858 6.343732 9.527854 4.980219 5.923948 18 C 2.543405 6.357611 8.778618 4.076004 5.343198 19 C 8.189469 11.583981 12.250046 7.982084 9.174996 20 C 3.983144 7.641965 9.476518 4.753338 6.055172 21 C 4.699786 8.733161 10.833279 6.075917 7.048731 22 C 6.074299 9.959015 11.629716 6.963146 7.959532 23 C 6.765145 10.226128 11.210975 6.768346 8.007222 24 C 6.297211 9.317113 9.905923 5.611647 7.147275 25 C 4.981845 7.997366 8.968437 4.473574 6.123571 26 C 5.266995 2.375272 3.626783 2.359043 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666801 28 C 7.594936 4.078694 1.344339 4.034952 4.685627 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928169 6.837487 4.794720 3.124972 33 H 6.782707 3.424331 5.081018 4.308414 2.136281 34 H 4.104964 4.782220 5.739477 0.977566 3.239583 35 H 2.844741 2.291909 6.230519 3.357058 4.115882 36 H 2.449027 7.254364 10.607631 6.044066 6.847551 37 H 4.424020 8.743950 11.363612 6.578024 7.298297 38 H 6.770949 10.821222 12.678333 7.984235 8.807400 39 H 7.122509 9.756646 9.743977 5.799717 7.475638 40 H 4.925975 7.377579 7.958770 3.625986 5.627354 41 H 6.561606 4.513961 2.589947 2.249788 3.780763 42 H 8.875955 4.504996 2.596948 5.992849 6.128869 43 H 7.371089 2.555355 4.509793 5.768628 5.449578 44 H 4.153646 2.315875 6.154666 3.361514 2.072642 45 H 3.494993 3.844201 6.773017 2.723601 2.043561 46 H 4.209499 4.652274 5.472440 2.627845 5.186464 47 H 3.464349 4.390144 6.573531 3.944380 5.962189 48 H 4.611210 3.469284 4.882160 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438590 0.000000 9 N 9.186711 11.276836 7.632929 0.000000 10 C 1.321749 1.358184 5.740526 9.962241 0.000000 11 C 2.203732 1.321983 5.672330 11.349264 2.086855 12 C 2.433711 3.603048 3.376435 10.050674 3.472778 13 C 3.299763 4.420367 2.971712 10.014504 4.295689 14 C 4.610607 5.902653 2.477978 10.052249 5.731834 15 C 5.742888 6.943030 3.172545 10.365098 6.790631 16 C 4.711591 6.433654 1.304840 8.894367 5.985051 17 C 6.028375 8.039326 2.306679 7.760711 7.344405 18 C 5.242638 7.370878 1.378628 6.862796 6.549234 19 C 8.252518 10.400525 6.487083 1.163107 9.112893 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543065 8.796607 3.732603 4.832374 7.721796 22 C 7.268873 9.520649 4.877822 3.510173 8.339929 23 C 7.197306 9.410045 5.090056 2.592275 8.176521 24 C 6.376905 8.549002 4.252045 3.511258 7.359369 25 C 5.543339 7.742649 2.871077 4.833950 6.659252 26 C 4.030785 4.384340 4.428572 11.349544 4.665406 27 C 4.406757 4.500217 5.184423 11.515258 4.793947 28 C 5.494166 5.080837 6.533951 12.828818 5.644509 29 C 6.186661 5.536355 7.209795 13.920858 6.317588 30 C 5.925648 5.438115 6.691542 13.794185 6.220047 31 C 4.916591 4.881700 5.366662 12.575044 5.443492 32 H 2.100892 2.150984 6.359908 9.665626 1.081882 33 H 3.232568 2.148952 6.167523 12.293730 3.146768 34 H 3.251702 5.040918 1.913831 8.166091 4.395259 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927710 3.350617 7.717067 8.197395 37 H 6.908692 9.115484 4.073370 5.635860 8.110878 38 H 8.098149 10.329733 5.836087 3.492405 9.136843 39 H 6.639046 8.699294 4.891981 3.494773 7.502335 40 H 5.135271 7.229690 2.524951 5.648040 6.229057 41 H 4.196365 4.568168 4.926722 10.706384 4.597918 42 H 7.135037 6.263853 8.282895 14.922186 7.144180 43 H 6.722201 6.106776 7.453149 14.707889 6.988191 44 H 3.261294 3.957250 4.088093 10.981605 4.117854 45 H 2.521026 4.186617 2.766223 9.226176 3.749581 46 H 5.645389 6.978063 2.990743 9.638747 6.678418 47 H 6.640984 7.930854 3.470236 10.544968 7.750374 48 H 6.088574 6.954190 4.179706 11.327556 6.994558 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389955 1.554204 0.000000 14 C 4.798761 2.544348 1.566186 0.000000 15 C 5.899019 3.919040 2.563891 1.534444 0.000000 16 C 5.453215 2.969501 2.522786 1.504290 2.481298 17 C 7.213447 4.789398 4.818326 3.915602 4.672954 18 C 6.677299 4.387647 4.271202 3.671005 4.347085 19 C 10.386743 8.973219 8.930557 8.920800 9.263592 20 C 7.394471 5.368953 5.284210 4.933882 5.478598 21 C 8.381633 6.411738 6.529599 6.146632 6.769431 22 C 9.262788 7.492146 7.596462 7.344972 7.885373 23 C 9.267939 7.684055 7.631083 7.543970 7.934406 24 C 8.384564 6.840130 6.599858 6.599406 6.872801 25 C 7.406745 5.641329 5.344380 5.237344 5.562450 26 C 3.317684 2.518222 1.524997 2.537944 2.998284 27 C 3.744878 3.587160 2.534396 3.622873 3.664784 28 C 4.410788 4.728963 3.809607 4.770380 4.656370 29 C 4.714867 5.089184 4.354289 5.125956 5.094783 30 C 4.376789 4.399717 3.851667 4.424464 4.635644 31 C 3.681185 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220739 6.635528 7.641399 33 H 1.081064 2.859775 3.596343 4.874730 5.922509 34 H 4.400210 2.662676 1.923720 2.474487 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131235 5.747430 5.877627 4.951776 5.672062 37 H 8.621574 6.564257 6.821453 6.313060 7.047298 38 H 10.098459 8.352999 8.558084 8.275881 8.863996 39 H 8.636366 7.297482 6.941203 7.075223 7.214672 40 H 6.860185 5.154807 4.628377 4.613563 4.790872 41 H 4.034875 3.827193 2.725648 3.862783 3.817915 42 H 5.547681 6.137418 5.438167 6.176641 6.058323 43 H 5.021267 5.080634 4.701048 5.099616 5.348146 44 H 2.720724 1.091175 2.189484 2.813676 4.225351 45 H 3.300571 1.091317 2.177498 2.731682 4.177803 46 H 6.084835 4.226140 2.787406 2.170061 1.092424 47 H 6.849296 4.711357 3.515083 2.171648 1.093022 48 H 5.881805 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774475 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429167 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865324 6.248109 5.757350 10.294213 6.764967 27 C 4.872625 7.237430 6.552720 10.525254 7.368943 28 C 6.127441 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223349 7.968250 12.734350 9.098616 31 C 4.533759 6.861611 6.616154 11.494364 7.770746 32 H 6.769870 7.943541 7.060140 8.909861 7.156909 33 H 5.732500 7.626457 7.224903 11.301359 8.089865 34 H 2.428735 4.179006 3.163878 7.102971 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729840 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408138 39 H 6.187177 5.883435 4.634025 2.675917 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888937 7.132970 6.272424 9.759360 6.901865 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785504 8.671500 13.629897 9.876670 44 H 3.382602 5.142284 5.011117 9.887908 6.132723 45 H 2.554877 3.925606 3.539298 8.134951 4.485705 46 H 2.767096 4.797414 4.188656 8.574384 5.084867 47 H 2.690676 4.482417 4.395243 9.434633 5.581536 48 H 3.436327 5.707072 5.403614 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079510 9.034268 7.925736 6.715095 27 C 8.701226 9.609109 9.364007 8.141987 7.057319 28 C 10.084509 10.992489 10.722789 9.478695 8.418502 29 C 10.848541 11.856197 11.712667 10.522969 9.381373 30 C 10.332904 11.440600 11.459998 10.364842 9.134175 31 C 8.979213 10.110799 10.191785 9.149162 7.886781 32 H 7.930569 8.381544 8.115098 7.353270 6.843804 33 H 9.104179 10.069979 10.132473 9.232099 8.174400 34 H 5.107221 6.002243 5.849500 4.732811 3.539543 35 H 6.804355 8.074406 8.403555 7.546447 6.171335 36 H 2.932291 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084655 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044865 8.668638 7.394861 6.411498 42 H 11.925705 12.922303 12.749784 11.539424 10.419757 43 H 11.064805 12.224699 12.326941 11.277429 10.014066 44 H 7.097215 8.256004 8.569517 7.792916 6.556446 45 H 5.425989 6.527327 6.827127 6.108540 4.918086 46 H 6.441714 7.429042 7.308099 6.150832 4.920405 47 H 6.779210 7.935557 8.090679 7.125564 5.813466 48 H 7.832417 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635161 5.625575 6.449325 7.212642 7.220868 33 H 3.166465 3.691019 4.104766 4.099166 3.622089 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341489 9.146024 10.516539 11.167042 10.526942 38 H 10.057767 10.632983 12.018679 12.853073 12.391370 39 H 8.148486 8.179854 9.462066 10.598618 10.582405 40 H 5.896188 6.121844 7.460130 8.471785 8.316527 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933698 4.991261 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324160 3.653789 4.733129 5.437916 5.221185 47 H 4.007771 4.726860 5.638076 5.958382 5.404077 48 H 2.666549 3.192117 3.927097 4.233653 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481671 0.000000 33 H 3.117906 4.162706 0.000000 34 H 4.435404 5.026377 4.977336 0.000000 35 H 2.834333 7.123832 4.781311 3.478077 0.000000 36 H 7.859566 8.747109 8.548889 5.221556 5.207272 37 H 9.149690 8.385552 9.278836 5.635481 6.817842 38 H 11.045417 9.135794 10.909143 7.025681 8.942901 39 H 9.444190 7.408306 9.508946 5.021407 8.084449 40 H 7.128737 6.481352 7.589241 2.755631 5.630262 41 H 3.369568 5.286270 4.249522 3.171777 4.523267 42 H 3.390737 7.995298 4.866308 6.933455 6.065734 43 H 2.136404 8.009672 4.124302 6.557336 4.578001 44 H 2.810308 5.155504 2.679654 3.643638 2.559926 45 H 4.108168 4.599311 3.788112 2.557236 3.021666 46 H 4.247580 7.421940 6.262537 2.649830 3.062936 47 H 4.427273 8.598617 6.839949 3.879416 2.513094 48 H 3.063716 7.888866 5.746265 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312649 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302391 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807157 10.090457 7.331083 5.431265 42 H 11.095784 12.250133 13.924534 11.573549 9.489862 43 H 9.732366 11.175793 13.144327 11.547089 9.237916 44 H 6.033384 7.108850 9.063460 8.307962 6.114507 45 H 4.831148 5.527671 7.345675 6.680132 4.606801 46 H 5.808376 6.877562 8.454206 6.377368 4.041439 47 H 5.372530 6.965262 8.864642 7.544072 5.156781 48 H 6.703189 8.112403 9.924594 8.087635 5.702788 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494718 6.392308 6.055863 4.767125 4.408843 47 H 4.896409 6.871722 5.983256 4.908322 4.823644 48 H 3.556900 5.129986 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191031112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000027 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000109 0.000000368 0.000000120 2 9 0.000000219 0.000000914 0.000000527 3 9 -0.000000179 0.000000620 0.000000026 4 8 -0.000000020 0.000000061 -0.000000338 5 7 0.000000351 -0.000000147 0.000000299 6 7 0.000000655 -0.000000411 0.000000499 7 7 0.000000615 -0.000000353 0.000000615 8 7 -0.000000306 0.000000056 -0.000000310 9 7 -0.000000553 -0.000001730 -0.000001063 10 6 0.000000586 -0.000000538 0.000000327 11 6 0.000000783 0.000000172 0.000000758 12 6 0.000000350 -0.000000024 0.000000329 13 6 0.000000108 0.000000493 0.000000146 14 6 -0.000000100 0.000000386 0.000000096 15 6 -0.000000333 0.000000659 -0.000000102 16 6 0.000000128 0.000000206 0.000000006 17 6 -0.000000156 0.000000084 -0.000000124 18 6 -0.000000169 -0.000000230 -0.000000110 19 6 -0.000000225 -0.000001629 -0.000000665 20 6 -0.000000181 -0.000000547 -0.000000281 21 6 -0.000000160 -0.000000707 -0.000000424 22 6 -0.000000122 -0.000001075 -0.000000597 23 6 -0.000000440 -0.000001140 -0.000000648 24 6 -0.000000488 -0.000000953 -0.000000729 25 6 -0.000000276 -0.000000722 -0.000000499 26 6 0.000000100 0.000000518 0.000000293 27 6 0.000000021 0.000000439 0.000000035 28 6 -0.000000088 0.000000664 0.000000210 29 6 0.000000105 0.000000987 0.000000343 30 6 0.000000226 0.000001024 0.000000423 31 6 0.000000106 0.000000881 0.000000368 32 1 0.000000622 -0.000000788 0.000000360 33 1 0.000000628 0.000000253 0.000000679 34 1 -0.000000148 -0.000000182 0.000000125 35 1 -0.000000023 0.000000744 0.000000209 36 1 -0.000000023 -0.000000081 -0.000000069 37 1 -0.000000054 -0.000000603 -0.000000231 38 1 -0.000000147 -0.000001205 -0.000000490 39 1 -0.000000481 -0.000001116 -0.000000783 40 1 -0.000000407 -0.000000517 -0.000000548 41 1 -0.000000132 0.000000243 -0.000000056 42 1 0.000000071 0.000001105 0.000000429 43 1 0.000000255 0.000001254 0.000000642 44 1 0.000000417 0.000000369 0.000000453 45 1 0.000000321 0.000000020 0.000000391 46 1 -0.000000488 0.000000495 -0.000000325 47 1 -0.000000488 0.000000801 -0.000000211 48 1 -0.000000369 0.000000882 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001730 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000050 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= 1.59D-11 DEPred=-2.19D-11 R=-7.27D-01 Trust test=-7.27D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00267 0.00300 0.00398 0.00461 Eigenvalues --- 0.00807 0.00947 0.01271 0.01432 0.01635 Eigenvalues --- 0.01797 0.01924 0.02042 0.02068 0.02076 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02255 0.02285 0.02299 0.02423 Eigenvalues --- 0.02470 0.02495 0.03115 0.04598 0.04672 Eigenvalues --- 0.04899 0.05105 0.05485 0.05561 0.05584 Eigenvalues --- 0.05740 0.06063 0.06214 0.06643 0.07266 Eigenvalues --- 0.07394 0.08503 0.08613 0.09920 0.12613 Eigenvalues --- 0.15162 0.15515 0.15801 0.15915 0.15953 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16024 0.16142 0.16189 0.16947 0.18524 Eigenvalues --- 0.19084 0.19258 0.20943 0.21982 0.22081 Eigenvalues --- 0.22298 0.22804 0.23051 0.23361 0.23757 Eigenvalues --- 0.23972 0.24526 0.24705 0.24845 0.24978 Eigenvalues --- 0.25083 0.25134 0.25811 0.26372 0.26481 Eigenvalues --- 0.27290 0.28640 0.29431 0.29706 0.30981 Eigenvalues --- 0.32203 0.33615 0.34445 0.34491 0.34526 Eigenvalues --- 0.34613 0.34686 0.34815 0.35137 0.35361 Eigenvalues --- 0.35417 0.35440 0.35476 0.35495 0.35611 Eigenvalues --- 0.35703 0.35972 0.35992 0.36457 0.37100 Eigenvalues --- 0.39520 0.40628 0.41406 0.42089 0.42358 Eigenvalues --- 0.42890 0.44110 0.45361 0.45721 0.46614 Eigenvalues --- 0.46806 0.46869 0.47264 0.47507 0.47615 Eigenvalues --- 0.47948 0.48703 0.49262 0.50993 0.51629 Eigenvalues --- 0.52499 0.53727 0.54085 0.56088 0.59253 Eigenvalues --- 0.64760 0.67621 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.99262797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09145171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 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0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.656390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352729 -0.045690 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211066 5.092799 6 7 0 2.119618 10.938336 5.949374 7 7 0 2.690752 12.639413 4.570852 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765257 4.201911 11.975029 10 6 0 3.039174 11.819618 5.596134 11 6 0 1.470160 12.222811 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454778 16 6 0 -1.474113 7.894576 5.808751 17 6 0 -2.183379 7.277744 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789971 10.913497 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266329 5.347856 9.013787 25 6 0 1.326192 5.922768 8.172834 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714400 0.656573 29 6 0 0.333108 10.497241 0.042743 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875809 6.102687 33 1 0 0.819204 12.621161 3.514929 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733575 7.069894 8.959581 37 1 0 -1.020121 6.779542 10.485429 38 1 0 0.631354 5.743182 11.980536 39 1 0 3.191578 4.950851 8.610001 40 1 0 1.514931 5.971670 7.106318 41 1 0 1.959755 8.677238 2.417923 42 1 0 0.455433 10.811358 -0.987683 43 1 0 -1.573379 11.472710 0.357952 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255087 10.114673 6.144217 46 1 0 -0.485808 6.497247 3.634459 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206947 3.088516 1.350426 7 N 7.631350 5.337284 5.675147 4.507068 2.192134 8 N 2.556133 5.270496 7.409145 2.763987 4.380982 9 N 9.349677 12.700828 13.150265 9.016922 10.175155 10 C 7.212566 5.853087 6.192064 4.070753 2.082826 11 C 6.597604 4.029089 5.272005 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809644 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250047 7.982084 9.175009 20 C 3.983144 7.641962 9.476518 4.753337 6.055175 21 C 4.699787 8.733144 10.833266 6.075901 7.048701 22 C 6.074299 9.959001 11.629704 6.963132 7.959510 23 C 6.765144 10.226128 11.210976 6.768346 8.007232 24 C 6.297209 9.317125 9.905937 5.611663 7.147317 25 C 4.981842 7.997379 8.968452 4.473593 6.123615 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354766 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837452 4.794721 3.124972 33 H 6.782681 3.424320 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230519 3.357059 4.115882 36 H 2.449028 7.254358 10.607632 6.044063 6.847540 37 H 4.424022 8.743920 11.363587 6.577997 7.298238 38 H 6.770951 10.821201 12.678313 7.984215 8.807360 39 H 7.122506 9.756668 9.744003 5.799745 7.475706 40 H 4.925969 7.377604 7.958800 3.626027 5.627432 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449570 44 H 4.153624 2.315878 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627842 5.186467 47 H 3.464362 4.390145 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186733 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962277 0.000000 11 C 2.203732 1.321983 5.672340 11.349287 2.086854 12 C 2.433712 3.603048 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014504 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943038 3.172541 10.365090 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400557 6.487082 1.163107 9.112926 20 C 5.632517 7.872643 2.462875 5.393382 6.856323 21 C 6.543043 8.796580 3.732599 4.832374 7.721775 22 C 7.268858 9.520632 4.877819 3.510173 8.339916 23 C 7.197324 9.410072 5.090055 2.592275 8.176550 24 C 6.376959 8.549070 4.252047 3.511258 7.359439 25 C 5.543395 7.742714 2.871081 4.833950 6.659319 26 C 4.030768 4.384341 4.428572 11.349544 4.665394 27 C 4.406733 4.500223 5.184423 11.515258 4.793931 28 C 5.494140 5.080838 6.533952 12.828818 5.644488 29 C 6.186637 5.536349 7.209795 13.920858 6.317565 30 C 5.925630 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881692 5.366661 12.575044 5.443478 32 H 2.100893 2.150984 6.359926 9.665671 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251704 5.040939 1.913832 8.166090 4.395271 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908641 9.115420 4.073362 5.635861 8.110823 38 H 8.098115 10.329692 5.836083 3.492405 9.136808 39 H 6.639127 8.699398 4.891985 3.494772 7.502438 40 H 5.135361 7.229795 2.524959 5.648040 6.229163 41 H 4.196340 4.568182 4.926723 10.706385 4.597905 42 H 7.135013 6.263845 8.282895 14.922186 7.144156 43 H 6.722186 6.106761 7.453148 14.707890 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749586 46 H 5.645383 6.978077 2.990738 9.638736 6.678420 47 H 6.640982 7.930860 3.470232 10.544960 7.750376 48 H 6.088565 6.954195 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677298 4.387639 4.271199 3.671004 4.347085 19 C 10.386763 8.973219 8.930556 8.920798 9.263585 20 C 7.394477 5.368947 5.284207 4.933880 5.478596 21 C 8.381601 6.411707 6.529581 6.146626 6.769434 22 C 9.262766 7.492120 7.596448 7.344967 7.885374 23 C 9.267956 7.684053 7.631082 7.543968 7.934400 24 C 8.384618 6.840152 6.599872 6.599408 6.872788 25 C 7.406798 5.641354 5.344396 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874735 5.922524 34 H 4.400231 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621508 6.564203 6.821422 6.313050 7.047305 38 H 10.098415 8.352961 8.558062 8.275874 8.864000 39 H 8.636450 7.297522 6.941228 7.075227 7.214655 40 H 6.860275 5.154857 4.628411 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817918 42 H 5.547687 6.137419 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872625 7.237429 6.552719 10.525254 7.368943 28 C 6.127441 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992416 8.554669 12.912221 9.548910 30 C 5.875055 8.223345 7.968248 12.734350 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770744 32 H 6.769880 7.943548 7.060156 8.909903 7.156933 33 H 5.732497 7.626436 7.224897 11.301377 8.089866 34 H 2.428736 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729839 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674964 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759360 6.901865 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521051 8.785499 8.671496 13.629897 9.876668 44 H 3.382592 5.142263 5.011104 9.887905 6.132713 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395245 9.434626 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079496 9.034267 7.925750 6.715110 27 C 8.701211 9.609096 9.364007 8.142001 7.057334 28 C 10.084494 10.992476 10.722789 9.478709 8.418516 29 C 10.848526 11.856184 11.712666 10.522982 9.381387 30 C 10.332888 11.440587 11.459997 10.364854 9.134188 31 C 8.979197 10.110785 10.191784 9.149175 7.886794 32 H 7.930554 8.381538 8.115136 7.353349 6.843879 33 H 9.104143 10.069953 10.132486 9.232148 8.174447 34 H 5.107206 6.002231 5.849500 4.732824 3.539560 35 H 6.804350 8.074401 8.403554 7.546451 6.171339 36 H 2.932297 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044853 8.668638 7.394876 6.411514 42 H 11.925691 12.922290 12.749784 11.539437 10.419771 43 H 11.064789 12.224685 12.326940 11.277440 10.014078 44 H 7.097180 8.255975 8.569512 7.792934 6.556465 45 H 5.425954 6.527298 6.827122 6.108560 4.918109 46 H 6.441717 7.429042 7.308091 6.150816 4.920389 47 H 6.779222 7.935565 8.090673 7.125545 5.813446 48 H 7.832418 8.935364 8.935484 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220843 33 H 3.166490 3.691059 4.104806 4.099195 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341460 9.145997 10.516512 11.167014 10.526913 38 H 10.057745 10.632962 12.018658 12.853052 12.391348 39 H 8.148511 8.179881 9.462092 10.598642 10.582429 40 H 5.896219 6.121876 7.460159 8.471812 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221190 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435405 5.026387 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859561 8.747116 8.548862 5.221554 5.207273 37 H 9.149660 8.385502 9.278766 5.635456 6.817831 38 H 11.045395 9.135763 10.909096 7.025663 8.942895 39 H 9.444213 7.408423 9.509026 5.021431 8.084456 40 H 7.128764 6.481464 7.589324 2.755672 5.630269 41 H 3.369568 5.286248 4.249565 3.171776 4.523268 42 H 3.390737 7.995264 4.866337 6.933454 6.065733 43 H 2.136404 8.009649 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262560 2.649825 3.062937 47 H 4.427274 8.598618 6.839959 3.879413 2.513093 48 H 3.063720 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807132 10.090436 7.331111 5.431300 42 H 11.095783 12.250106 13.924513 11.573573 9.489888 43 H 9.732361 11.175764 13.144306 11.547111 9.237940 44 H 6.033362 7.108792 9.063419 8.307997 6.114548 45 H 4.831133 5.527612 7.345633 6.680168 4.606851 46 H 5.808383 6.877570 8.454210 6.377346 4.041411 47 H 5.372543 6.965285 8.864658 7.544044 5.156745 48 H 6.703196 8.112408 9.924596 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189429734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2429 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000361 0.000000162 2 9 0.000000341 0.000000888 0.000000526 3 9 -0.000000103 0.000000584 0.000000012 4 8 -0.000000039 -0.000000028 -0.000000016 5 7 0.000000451 -0.000000128 0.000000637 6 7 0.000000404 -0.000000380 0.000000245 7 7 0.000000916 -0.000000274 0.000000686 8 7 -0.000000099 -0.000000020 -0.000000184 9 7 -0.000000425 -0.000001807 -0.000000941 10 6 0.000000585 -0.000000481 0.000000396 11 6 0.000000493 -0.000000129 0.000000507 12 6 0.000000426 0.000000229 0.000000335 13 6 0.000000021 0.000000288 0.000000141 14 6 -0.000000070 0.000000468 0.000000038 15 6 -0.000000429 0.000000722 -0.000000163 16 6 -0.000000164 0.000000289 -0.000000001 17 6 -0.000000113 0.000000035 -0.000000125 18 6 -0.000000162 -0.000000222 -0.000000132 19 6 -0.000000437 -0.000001487 -0.000000866 20 6 -0.000000214 -0.000000518 -0.000000425 21 6 -0.000000178 -0.000000748 -0.000000353 22 6 -0.000000229 -0.000001065 -0.000000498 23 6 -0.000000265 -0.000001232 -0.000000639 24 6 -0.000000371 -0.000000987 -0.000000639 25 6 -0.000000360 -0.000000610 -0.000000549 26 6 0.000000051 0.000000544 0.000000129 27 6 -0.000000059 0.000000449 0.000000113 28 6 -0.000000101 0.000000704 0.000000152 29 6 0.000000097 0.000000950 0.000000337 30 6 0.000000153 0.000001030 0.000000555 31 6 0.000000128 0.000000823 0.000000389 32 1 0.000000647 -0.000000796 0.000000404 33 1 0.000000636 0.000000303 0.000000669 34 1 -0.000000120 -0.000000055 -0.000000128 35 1 0.000000050 0.000000733 0.000000220 36 1 -0.000000101 -0.000000047 -0.000000104 37 1 -0.000000038 -0.000000672 -0.000000232 38 1 -0.000000170 -0.000001221 -0.000000511 39 1 -0.000000485 -0.000001079 -0.000000798 40 1 -0.000000364 -0.000000518 -0.000000500 41 1 -0.000000161 0.000000250 -0.000000055 42 1 0.000000072 0.000001132 0.000000386 43 1 0.000000266 0.000001269 0.000000618 44 1 0.000000454 0.000000341 0.000000563 45 1 0.000000327 -0.000000005 0.000000288 46 1 -0.000000452 0.000000477 -0.000000305 47 1 -0.000000459 0.000000799 -0.000000228 48 1 -0.000000370 0.000000842 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000033 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-1.66D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00209 0.00256 0.00307 0.00400 0.00494 Eigenvalues --- 0.00801 0.00943 0.01261 0.01436 0.01634 Eigenvalues --- 0.01797 0.01924 0.02041 0.02068 0.02074 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02285 0.02298 0.02423 Eigenvalues --- 0.02470 0.02494 0.03109 0.04599 0.04673 Eigenvalues --- 0.04876 0.05101 0.05485 0.05559 0.05579 Eigenvalues --- 0.05774 0.06040 0.06209 0.06641 0.07268 Eigenvalues --- 0.07394 0.08501 0.08615 0.09908 0.12612 Eigenvalues --- 0.15142 0.15530 0.15771 0.15913 0.15952 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16019 Eigenvalues --- 0.16023 0.16139 0.16198 0.16958 0.18477 Eigenvalues --- 0.19104 0.19261 0.20881 0.22011 0.22091 Eigenvalues --- 0.22143 0.22802 0.23038 0.23364 0.23761 Eigenvalues --- 0.23969 0.24489 0.24700 0.24844 0.24975 Eigenvalues --- 0.25082 0.25137 0.25814 0.26354 0.26477 Eigenvalues --- 0.27297 0.28629 0.29433 0.29741 0.31009 Eigenvalues --- 0.32185 0.33609 0.34450 0.34507 0.34526 Eigenvalues --- 0.34649 0.34685 0.34826 0.35139 0.35360 Eigenvalues --- 0.35417 0.35440 0.35475 0.35493 0.35611 Eigenvalues --- 0.35701 0.35974 0.35996 0.36506 0.37057 Eigenvalues --- 0.39520 0.40568 0.41359 0.42093 0.42360 Eigenvalues --- 0.42874 0.44028 0.45352 0.45670 0.46618 Eigenvalues --- 0.46808 0.46850 0.47152 0.47522 0.47623 Eigenvalues --- 0.47946 0.48645 0.49243 0.50893 0.51559 Eigenvalues --- 0.52413 0.53713 0.54069 0.56103 0.59281 Eigenvalues --- 0.64768 0.67710 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.17150254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08853136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53706 D17 1.54685 -0.00000 0.00000 -0.00002 -0.00002 1.54683 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59949 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 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D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.938497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949389 7 7 0 2.690780 12.639384 4.570850 8 7 0 -0.488454 7.380328 6.491852 9 7 0 3.765266 4.201930 11.975032 10 6 0 3.039183 11.819600 5.596147 11 6 0 1.470187 12.222790 4.280605 12 6 0 -0.110305 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365459 10.063854 22 6 0 0.820326 5.789942 10.913493 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266350 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068952 9.647074 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875788 6.102710 33 1 0 0.819243 12.621136 3.514908 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069882 8.959577 37 1 0 -1.020154 6.779477 10.485422 38 1 0 0.631325 5.743126 11.980529 39 1 0 3.191614 4.950926 8.610011 40 1 0 1.514963 5.971736 7.106328 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088952 4.832311 45 1 0 -0.255090 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636680 48 1 0 -1.369395 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444975 3.889968 5.610910 2.849369 0.000000 6 N 5.931009 5.191591 6.206970 3.088520 1.350426 7 N 7.631361 5.337296 5.675142 4.507052 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212569 5.853096 6.192081 4.070748 2.082826 11 C 6.597619 4.029099 5.271990 3.817849 1.345972 12 C 4.088579 3.016210 5.832487 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833276 6.075912 7.048721 22 C 6.074299 9.959011 11.629713 6.963142 7.959523 23 C 6.765145 10.226127 11.210975 6.768345 8.007220 24 C 6.297211 9.317115 9.905926 5.611650 7.147281 25 C 4.981844 7.997368 8.968440 4.473578 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837478 4.794719 3.124972 33 H 6.782703 3.424331 5.081029 4.308421 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363606 6.578017 7.298280 38 H 6.770949 10.821216 12.678328 7.984230 8.807386 39 H 7.122508 9.756650 9.743984 5.799722 7.475650 40 H 4.925973 7.377584 7.958777 3.625995 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315875 6.154666 3.361514 2.072642 45 H 3.494991 3.844201 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627843 5.186464 47 H 3.464351 4.390144 6.573533 3.944379 5.962189 48 H 4.611211 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186710 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962241 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943031 3.172545 10.365098 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028374 8.039323 2.306679 7.760711 7.344405 18 C 5.242637 7.370877 1.378628 6.862796 6.549233 19 C 8.252517 10.400526 6.487083 1.163107 9.112893 20 C 5.632503 7.872629 2.462875 5.393382 6.856306 21 C 6.543055 8.796596 3.732602 4.832374 7.721786 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197304 9.410045 5.090056 2.592275 8.176521 24 C 6.376912 8.549012 4.252045 3.511258 7.359379 25 C 5.543347 7.742659 2.871078 4.833950 6.659263 26 C 4.030781 4.384341 4.428572 11.349542 4.665404 27 C 4.406752 4.500218 5.184423 11.515258 4.793943 28 C 5.494160 5.080837 6.533952 12.828818 5.644505 29 C 6.186656 5.536355 7.209795 13.920857 6.317584 30 C 5.925645 5.438114 6.691542 13.794184 6.220044 31 C 4.916589 4.881700 5.366661 12.575043 5.443490 32 H 2.100892 2.150984 6.359909 9.665627 1.081882 33 H 3.232569 2.148953 6.167524 12.293729 3.146768 34 H 3.251700 5.040921 1.913831 8.166089 4.395259 35 H 5.086416 6.134393 3.322203 10.948506 6.145306 36 H 6.897799 8.927707 3.350617 7.717066 8.197394 37 H 6.908676 9.115465 4.073368 5.635860 8.110861 38 H 8.098136 10.329717 5.836086 3.492405 9.136829 39 H 6.639059 8.699312 4.891982 3.494773 7.502352 40 H 5.135288 7.229711 2.524953 5.648040 6.229077 41 H 4.196359 4.568171 4.926722 10.706384 4.597914 42 H 7.135032 6.263852 8.282896 14.922185 7.144176 43 H 6.722199 6.106775 7.453148 14.707888 6.988188 44 H 3.261295 3.957248 4.088091 10.981602 4.117854 45 H 2.521028 4.186617 2.766222 9.226174 3.749583 46 H 5.645387 6.978066 2.990743 9.638746 6.678418 47 H 6.640982 7.930855 3.470236 10.544968 7.750374 48 H 6.088572 6.954192 4.179706 11.327556 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394469 5.368951 5.284209 4.933881 5.478599 21 C 8.381622 6.411730 6.529594 6.146631 6.769432 22 C 9.262778 7.492138 7.596458 7.344970 7.885374 23 C 9.267938 7.684053 7.631082 7.543969 7.934406 24 C 8.384572 6.840133 6.599861 6.599407 6.872799 25 C 7.406754 5.641334 5.344383 5.237345 5.562449 26 C 3.317687 2.518222 1.524997 2.537944 2.998285 27 C 3.744882 3.587160 2.534395 3.622873 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399717 3.851667 4.424464 4.635645 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874732 5.922513 34 H 4.400214 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621556 6.564243 6.821445 6.313057 7.047300 38 H 10.098444 8.352988 8.558078 8.275879 8.863998 39 H 8.636381 7.297489 6.941208 7.075224 7.214670 40 H 6.860204 5.154817 4.628384 4.613564 4.790868 41 H 4.034880 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226140 2.787406 2.170061 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774475 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769871 7.943541 7.060141 8.909862 7.156910 33 H 5.732500 7.626453 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887906 6.132721 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767097 4.797415 4.188657 8.574384 5.084867 47 H 2.690677 4.482419 4.395244 9.434634 5.581538 48 H 3.436327 5.707073 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079506 9.034267 7.925739 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084505 10.992485 10.722789 9.478698 8.418505 29 C 10.848537 11.856193 11.712666 10.522972 9.381376 30 C 10.332899 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930560 8.381536 8.115099 7.353281 6.843815 33 H 9.104168 10.069969 10.132473 9.232108 8.174409 34 H 5.107217 6.002239 5.849499 4.732813 3.539546 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394865 6.411502 42 H 11.925702 12.922299 12.749784 11.539427 10.419761 43 H 11.064800 12.224695 12.326940 11.277431 10.014068 44 H 7.097206 8.255996 8.569515 7.792919 6.556450 45 H 5.425979 6.527318 6.827124 6.108544 4.918090 46 H 6.441716 7.429044 7.308099 6.150830 4.920403 47 H 6.779214 7.935560 8.090680 7.125562 5.813463 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625569 6.449318 7.212635 7.220863 33 H 3.166472 3.691029 4.104776 4.099174 3.622095 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341482 9.146018 10.516532 11.167035 10.526934 38 H 10.057761 10.632978 12.018674 12.853067 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896195 6.121851 7.460137 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436733 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666549 3.192118 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026377 4.977341 0.000000 35 H 2.834332 7.123831 4.781311 3.478077 0.000000 36 H 7.859565 8.747109 8.548883 5.221555 5.207273 37 H 9.149682 8.385535 9.278817 5.635475 6.817839 38 H 11.045411 9.135779 10.909128 7.025676 8.942899 39 H 9.444195 7.408325 9.508961 5.021412 8.084451 40 H 7.128743 6.481372 7.589259 2.755640 5.630264 41 H 3.369568 5.286263 4.249532 3.171777 4.523268 42 H 3.390737 7.995291 4.866317 6.933455 6.065734 43 H 2.136404 8.009669 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599313 3.788110 2.557235 3.021666 46 H 4.247580 7.421938 6.262543 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888864 5.746271 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312654 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807151 10.090452 7.331089 5.431273 42 H 11.095784 12.250126 13.924528 11.573554 9.489868 43 H 9.732365 11.175785 13.144321 11.547093 9.237922 44 H 6.033380 7.108836 9.063449 8.307969 6.114516 45 H 4.831145 5.527655 7.345663 6.680139 4.606812 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965269 8.864647 7.544068 5.156775 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908322 4.823644 48 H 3.556901 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191309984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3495 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3053 2483. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000087 0.000000396 0.000000072 2 9 0.000000230 0.000000920 0.000000528 3 9 -0.000000178 0.000000613 0.000000038 4 8 -0.000000072 0.000000077 -0.000000221 5 7 0.000000521 0.000000010 0.000000287 6 7 0.000000556 -0.000000477 0.000000468 7 7 0.000000511 -0.000000279 0.000000486 8 7 -0.000000238 -0.000000011 -0.000000172 9 7 -0.000000483 -0.000001775 -0.000000995 10 6 0.000000601 -0.000000607 0.000000450 11 6 0.000000687 0.000000103 0.000000671 12 6 0.000000332 0.000000049 0.000000350 13 6 0.000000094 0.000000397 0.000000144 14 6 -0.000000094 0.000000444 0.000000075 15 6 -0.000000350 0.000000654 -0.000000129 16 6 -0.000000024 0.000000247 -0.000000019 17 6 -0.000000063 0.000000039 -0.000000121 18 6 -0.000000127 -0.000000221 -0.000000144 19 6 -0.000000311 -0.000001574 -0.000000748 20 6 -0.000000206 -0.000000527 -0.000000345 21 6 -0.000000124 -0.000000726 -0.000000406 22 6 -0.000000174 -0.000001055 -0.000000552 23 6 -0.000000416 -0.000001145 -0.000000686 24 6 -0.000000459 -0.000000966 -0.000000726 25 6 -0.000000310 -0.000000707 -0.000000472 26 6 0.000000105 0.000000512 0.000000278 27 6 -0.000000026 0.000000454 0.000000075 28 6 -0.000000045 0.000000662 0.000000177 29 6 0.000000087 0.000000975 0.000000347 30 6 0.000000196 0.000001039 0.000000440 31 6 0.000000153 0.000000850 0.000000388 32 1 0.000000681 -0.000000785 0.000000397 33 1 0.000000692 0.000000225 0.000000747 34 1 -0.000000118 -0.000000138 -0.000000003 35 1 -0.000000011 0.000000718 0.000000221 36 1 -0.000000059 -0.000000070 -0.000000066 37 1 -0.000000059 -0.000000618 -0.000000228 38 1 -0.000000148 -0.000001210 -0.000000506 39 1 -0.000000490 -0.000001105 -0.000000783 40 1 -0.000000393 -0.000000517 -0.000000532 41 1 -0.000000135 0.000000240 -0.000000058 42 1 0.000000070 0.000001114 0.000000416 43 1 0.000000260 0.000001257 0.000000636 44 1 0.000000435 0.000000352 0.000000493 45 1 0.000000327 0.000000006 0.000000355 46 1 -0.000000486 0.000000488 -0.000000321 47 1 -0.000000481 0.000000803 -0.000000212 48 1 -0.000000370 0.000000872 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000529 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 0.000000034 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= 1.96D-11 DEPred=-9.94D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00301 0.00397 0.00464 Eigenvalues --- 0.00807 0.00948 0.01271 0.01431 0.01635 Eigenvalues --- 0.01797 0.01924 0.02041 0.02068 0.02073 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02255 0.02285 0.02299 0.02423 Eigenvalues --- 0.02470 0.02495 0.03120 0.04599 0.04671 Eigenvalues --- 0.04898 0.05103 0.05482 0.05560 0.05582 Eigenvalues --- 0.05738 0.06062 0.06211 0.06641 0.07264 Eigenvalues --- 0.07393 0.08507 0.08612 0.09922 0.12609 Eigenvalues --- 0.15161 0.15525 0.15795 0.15916 0.15953 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16024 0.16143 0.16188 0.16950 0.18523 Eigenvalues --- 0.19114 0.19261 0.20906 0.21995 0.22081 Eigenvalues --- 0.22272 0.22821 0.23045 0.23361 0.23757 Eigenvalues --- 0.23968 0.24533 0.24701 0.24844 0.24975 Eigenvalues --- 0.25083 0.25137 0.25814 0.26389 0.26498 Eigenvalues --- 0.27292 0.28647 0.29434 0.29736 0.30993 Eigenvalues --- 0.32207 0.33605 0.34452 0.34505 0.34528 Eigenvalues --- 0.34641 0.34689 0.34823 0.35142 0.35361 Eigenvalues --- 0.35417 0.35441 0.35476 0.35494 0.35614 Eigenvalues --- 0.35706 0.35969 0.35993 0.36482 0.37084 Eigenvalues --- 0.39488 0.40610 0.41393 0.42110 0.42361 Eigenvalues --- 0.42893 0.44096 0.45357 0.45701 0.46623 Eigenvalues --- 0.46806 0.46862 0.47254 0.47504 0.47623 Eigenvalues --- 0.47945 0.48623 0.49270 0.50988 0.51556 Eigenvalues --- 0.52507 0.53734 0.54084 0.56085 0.59259 Eigenvalues --- 0.64725 0.67795 1.26762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.85767792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08862804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.137690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978183 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352728 -0.045690 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111876 11.211066 5.092799 6 7 0 2.119619 10.938335 5.949374 7 7 0 2.690753 12.639411 4.570851 8 7 0 -0.488453 7.380322 6.491851 9 7 0 3.765257 4.201912 11.975029 10 6 0 3.039175 11.819617 5.596134 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367099 7.117275 3.454778 16 6 0 -1.474113 7.894577 5.808752 17 6 0 -2.183379 7.277743 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981015 4.684185 11.264259 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110075 6.365489 10.063858 22 6 0 0.820339 5.789968 10.913497 23 6 0 2.016638 5.276167 10.391301 24 6 0 2.266330 5.347860 9.013787 25 6 0 1.326193 5.922771 8.172835 26 6 0 0.068957 9.647073 2.728424 27 6 0 1.185577 9.288438 1.971346 28 6 0 1.298762 9.714399 0.656573 29 6 0 0.333108 10.497241 0.042742 30 6 0 -0.785512 10.862264 0.785313 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993489 11.875808 6.102687 33 1 0 0.819206 12.621160 3.514928 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211278 8.976483 4.142132 36 1 0 -2.733575 7.069893 8.959581 37 1 0 -1.020124 6.779536 10.485428 38 1 0 0.631351 5.743177 11.980535 39 1 0 3.191581 4.950857 8.610002 40 1 0 1.514933 5.971675 7.106319 41 1 0 1.959754 8.677238 2.417923 42 1 0 0.455433 10.811357 -0.987684 43 1 0 -1.573379 11.472710 0.357952 44 1 0 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6.343726 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250046 7.982084 9.175008 20 C 3.983144 7.641962 9.476518 4.753337 6.055175 21 C 4.699787 8.733145 10.833267 6.075902 7.048703 22 C 6.074299 9.959002 11.629705 6.963133 7.959511 23 C 6.765144 10.226128 11.210975 6.768346 8.007231 24 C 6.297209 9.317124 9.905936 5.611662 7.147315 25 C 4.981842 7.997378 8.968451 4.473592 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609123 1.354765 4.068523 3.687353 3.687192 32 H 7.998005 6.928159 6.837452 4.794721 3.124972 33 H 6.782683 3.424320 5.081062 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357059 4.115882 36 H 2.449028 7.254358 10.607632 6.044064 6.847541 37 H 4.424022 8.743922 11.363589 6.577998 7.298242 38 H 6.770951 10.821203 12.678315 7.984216 8.807363 39 H 7.122506 9.756667 9.744002 5.799743 7.475702 40 H 4.925970 7.377602 7.958798 3.626024 5.627427 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768628 5.449571 44 H 4.153626 2.315878 6.154669 3.361514 2.072641 45 H 3.494983 3.844206 6.773014 2.723600 2.043562 46 H 4.209506 4.652276 5.472446 2.627841 5.186467 47 H 3.464361 4.390145 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349287 2.086854 12 C 2.433712 3.603047 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014504 4.295687 14 C 4.610608 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028378 8.039319 2.306679 7.760709 7.344408 18 C 5.242647 7.370883 1.378628 6.862795 6.549244 19 C 8.252539 10.400557 6.487082 1.163107 9.112925 20 C 5.632517 7.872642 2.462875 5.393382 6.856323 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268860 9.520634 4.877819 3.510173 8.339919 23 C 7.197324 9.410071 5.090055 2.592275 8.176549 24 C 6.376956 8.549067 4.252047 3.511258 7.359435 25 C 5.543391 7.742711 2.871081 4.833950 6.659316 26 C 4.030769 4.384341 4.428572 11.349544 4.665394 27 C 4.406734 4.500222 5.184423 11.515258 4.793931 28 C 5.494140 5.080837 6.533952 12.828818 5.644488 29 C 6.186638 5.536348 7.209795 13.920858 6.317566 30 C 5.925631 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881692 5.366661 12.575044 5.443478 32 H 2.100893 2.150984 6.359925 9.665670 1.081882 33 H 3.232569 2.148952 6.167530 12.293749 3.146768 34 H 3.251704 5.040938 1.913832 8.166090 4.395270 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927700 3.350617 7.717063 8.197396 37 H 6.908645 9.115425 4.073362 5.635861 8.110827 38 H 8.098118 10.329695 5.836083 3.492405 9.136811 39 H 6.639122 8.699393 4.891985 3.494772 7.502433 40 H 5.135356 7.229789 2.524958 5.648040 6.229157 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135013 6.263844 8.282895 14.922186 7.144156 43 H 6.722186 6.106761 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749585 46 H 5.645383 6.978076 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544960 7.750376 48 H 6.088565 6.954195 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386763 8.973219 8.930556 8.920799 9.263585 20 C 7.394477 5.368948 5.284208 4.933880 5.478596 21 C 8.381604 6.411709 6.529582 6.146627 6.769434 22 C 9.262768 7.492122 7.596449 7.344967 7.885373 23 C 9.267955 7.684053 7.631082 7.543968 7.934400 24 C 8.384615 6.840151 6.599871 6.599408 6.872789 25 C 7.406795 5.641352 5.344395 5.237346 5.562439 26 C 3.317693 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400230 2.662676 1.923721 2.474488 3.070479 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672068 37 H 8.621513 6.564206 6.821424 6.313050 7.047305 38 H 10.098418 8.352963 8.558063 8.275874 8.864000 39 H 8.636446 7.297519 6.941226 7.075227 7.214656 40 H 6.860270 5.154854 4.628408 4.613568 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817918 42 H 5.547687 6.137419 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872625 7.237429 6.552719 10.525254 7.368943 28 C 6.127441 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533757 6.861607 6.616151 11.494364 7.770744 32 H 6.769879 7.943549 7.060156 8.909902 7.156933 33 H 5.732497 7.626437 7.224897 11.301376 8.089867 34 H 2.428736 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759360 6.901864 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629897 9.876668 44 H 3.382592 5.142264 5.011104 9.887905 6.132714 45 H 2.554875 3.925593 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188655 8.574376 5.084863 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079497 9.034267 7.925749 6.715109 27 C 8.701212 9.609097 9.364007 8.142000 7.057333 28 C 10.084495 10.992477 10.722788 9.478708 8.418515 29 C 10.848527 11.856184 11.712666 10.522981 9.381386 30 C 10.332889 11.440587 11.459997 10.364853 9.134187 31 C 8.979198 10.110786 10.191784 9.149174 7.886793 32 H 7.930557 8.381540 8.115135 7.353345 6.843875 33 H 9.104146 10.069955 10.132486 9.232146 8.174445 34 H 5.107207 6.002231 5.849500 4.732824 3.539559 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668638 7.394875 6.411513 42 H 11.925692 12.922291 12.749784 11.539436 10.419770 43 H 11.064790 12.224686 12.326940 11.277439 10.014077 44 H 7.097182 8.255977 8.569512 7.792933 6.556464 45 H 5.425956 6.527300 6.827122 6.108559 4.918108 46 H 6.441717 7.429042 7.308091 6.150817 4.920390 47 H 6.779221 7.935564 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935485 7.822519 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449295 7.212611 7.220844 33 H 3.166489 3.691057 4.104805 4.099195 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341462 9.145999 10.516514 11.167016 10.526915 38 H 10.057747 10.632963 12.018660 12.853053 12.391350 39 H 8.148509 8.179879 9.462090 10.598641 10.582427 40 H 5.896217 6.121874 7.460157 8.471810 8.316551 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435405 5.026386 4.977359 0.000000 35 H 2.834332 7.123833 4.781306 3.478078 0.000000 36 H 7.859562 8.747117 8.548863 5.221554 5.207273 37 H 9.149662 8.385507 9.278770 5.635458 6.817832 38 H 11.045397 9.135767 10.909099 7.025664 8.942895 39 H 9.444212 7.408416 9.509022 5.021430 8.084455 40 H 7.128762 6.481458 7.589320 2.755669 5.630269 41 H 3.369568 5.286248 4.249564 3.171776 4.523268 42 H 3.390737 7.995264 4.866336 6.933455 6.065733 43 H 2.136404 8.009649 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021673 46 H 4.247583 7.421938 6.262559 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888858 5.746283 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312668 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331109 5.431298 42 H 11.095783 12.250108 13.924514 11.573571 9.489886 43 H 9.732362 11.175766 13.144307 11.547109 9.237939 44 H 6.033363 7.108795 9.063421 8.307995 6.114545 45 H 4.831134 5.527615 7.345635 6.680166 4.606848 46 H 5.808382 6.877570 8.454210 6.377347 4.041412 47 H 5.372542 6.965284 8.864656 7.544045 5.156747 48 H 6.703195 8.112407 9.924596 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189451275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000360 0.000000151 2 9 0.000000334 0.000000888 0.000000532 3 9 -0.000000111 0.000000585 0.000000018 4 8 -0.000000033 -0.000000017 -0.000000009 5 7 0.000000372 -0.000000170 0.000000593 6 7 0.000000441 -0.000000361 0.000000253 7 7 0.000000922 -0.000000290 0.000000712 8 7 -0.000000099 -0.000000022 -0.000000202 9 7 -0.000000436 -0.000001800 -0.000000950 10 6 0.000000604 -0.000000447 0.000000371 11 6 0.000000583 -0.000000103 0.000000557 12 6 0.000000395 0.000000191 0.000000337 13 6 0.000000025 0.000000288 0.000000146 14 6 -0.000000077 0.000000486 0.000000048 15 6 -0.000000410 0.000000712 -0.000000162 16 6 -0.000000165 0.000000291 -0.000000008 17 6 -0.000000128 0.000000023 -0.000000104 18 6 -0.000000181 -0.000000203 -0.000000144 19 6 -0.000000426 -0.000001494 -0.000000858 20 6 -0.000000210 -0.000000526 -0.000000402 21 6 -0.000000175 -0.000000744 -0.000000350 22 6 -0.000000223 -0.000001065 -0.000000495 23 6 -0.000000273 -0.000001227 -0.000000641 24 6 -0.000000365 -0.000000997 -0.000000638 25 6 -0.000000357 -0.000000620 -0.000000546 26 6 0.000000040 0.000000545 0.000000147 27 6 -0.000000042 0.000000450 0.000000091 28 6 -0.000000094 0.000000702 0.000000151 29 6 0.000000090 0.000000949 0.000000344 30 6 0.000000163 0.000001030 0.000000534 31 6 0.000000123 0.000000837 0.000000393 32 1 0.000000623 -0.000000799 0.000000386 33 1 0.000000616 0.000000301 0.000000655 34 1 -0.000000120 -0.000000062 -0.000000130 35 1 0.000000041 0.000000728 0.000000217 36 1 -0.000000093 -0.000000044 -0.000000108 37 1 -0.000000038 -0.000000666 -0.000000235 38 1 -0.000000167 -0.000001220 -0.000000511 39 1 -0.000000485 -0.000001079 -0.000000796 40 1 -0.000000368 -0.000000514 -0.000000508 41 1 -0.000000154 0.000000246 -0.000000057 42 1 0.000000071 0.000001131 0.000000391 43 1 0.000000269 0.000001266 0.000000622 44 1 0.000000445 0.000000351 0.000000551 45 1 0.000000329 -0.000000013 0.000000296 46 1 -0.000000458 0.000000475 -0.000000307 47 1 -0.000000463 0.000000802 -0.000000223 48 1 -0.000000371 0.000000847 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000528 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 0.000000030 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= -2.00D-11 DEPred=-8.14D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00209 0.00257 0.00306 0.00400 0.00491 Eigenvalues --- 0.00801 0.00943 0.01262 0.01435 0.01633 Eigenvalues --- 0.01797 0.01924 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02185 Eigenvalues --- 0.02195 0.02202 0.02211 0.02229 0.02234 Eigenvalues --- 0.02253 0.02256 0.02286 0.02298 0.02422 Eigenvalues --- 0.02471 0.02494 0.03100 0.04599 0.04672 Eigenvalues --- 0.04874 0.05107 0.05489 0.05559 0.05580 Eigenvalues --- 0.05768 0.06042 0.06201 0.06641 0.07267 Eigenvalues --- 0.07394 0.08504 0.08612 0.09911 0.12609 Eigenvalues --- 0.15152 0.15529 0.15776 0.15914 0.15952 Eigenvalues --- 0.15995 0.16001 0.16001 0.16008 0.16018 Eigenvalues --- 0.16023 0.16140 0.16198 0.16962 0.18485 Eigenvalues --- 0.19094 0.19256 0.20898 0.22010 0.22091 Eigenvalues --- 0.22160 0.22803 0.23040 0.23367 0.23766 Eigenvalues --- 0.23972 0.24500 0.24697 0.24845 0.24977 Eigenvalues --- 0.25082 0.25139 0.25815 0.26373 0.26475 Eigenvalues --- 0.27299 0.28626 0.29434 0.29765 0.31009 Eigenvalues --- 0.32198 0.33611 0.34441 0.34482 0.34520 Eigenvalues --- 0.34591 0.34686 0.34807 0.35145 0.35361 Eigenvalues --- 0.35417 0.35440 0.35476 0.35493 0.35613 Eigenvalues --- 0.35703 0.35976 0.36002 0.36432 0.37075 Eigenvalues --- 0.39557 0.40583 0.41366 0.42115 0.42363 Eigenvalues --- 0.42874 0.44059 0.45352 0.45672 0.46627 Eigenvalues --- 0.46807 0.46869 0.47158 0.47516 0.47631 Eigenvalues --- 0.47945 0.48658 0.49266 0.50977 0.51553 Eigenvalues --- 0.52418 0.53726 0.54067 0.56109 0.59254 Eigenvalues --- 0.64754 0.67674 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.55335463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08708744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 -1.07956 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.876396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697037 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352720 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111883 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949388 7 7 0 2.690778 12.639386 4.570851 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039182 11.819601 5.596146 11 6 0 1.470185 12.222792 4.280606 12 6 0 -0.110305 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684200 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110089 6.365462 10.063854 22 6 0 0.820328 5.789946 10.913494 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266348 5.347897 9.013793 25 6 0 1.326208 5.922804 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288435 1.971342 28 6 0 1.298754 9.714395 0.656568 29 6 0 0.333101 10.497239 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875789 6.102708 33 1 0 0.819240 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976490 4.142136 36 1 0 -2.733580 7.069883 8.959577 37 1 0 -1.020151 6.779483 10.485423 38 1 0 0.631328 5.743132 11.980529 39 1 0 3.191611 4.950920 8.610010 40 1 0 1.514960 5.971730 7.106327 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811355 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940696 11.088951 4.832312 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636679 48 1 0 -1.369394 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444974 3.889968 5.610910 2.849369 0.000000 6 N 5.931009 5.191590 6.206967 3.088519 1.350426 7 N 7.631360 5.337295 5.675143 4.507054 2.192135 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175140 10 C 7.212569 5.853095 6.192079 4.070748 2.082826 11 C 6.597618 4.029098 5.271992 3.817851 1.345972 12 C 4.088579 3.016210 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980219 5.923945 18 C 2.543405 6.357610 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733154 10.833275 6.075911 7.048718 22 C 6.074299 9.959009 11.629712 6.963141 7.959520 23 C 6.765145 10.226127 11.210975 6.768345 8.007220 24 C 6.297210 9.317116 9.905927 5.611651 7.147283 25 C 4.981844 7.997369 8.968441 4.473579 6.123580 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928167 6.837475 4.794719 3.124972 33 H 6.782701 3.424330 5.081032 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044065 6.847547 37 H 4.424021 8.743939 11.363605 6.578015 7.298275 38 H 6.770949 10.821214 12.678327 7.984228 8.807383 39 H 7.122508 9.756652 9.743985 5.799724 7.475654 40 H 4.925973 7.377586 7.958780 3.625997 5.627375 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371088 2.555355 4.509793 5.768628 5.449577 44 H 4.153642 2.315875 6.154666 3.361514 2.072642 45 H 3.494991 3.844202 6.773017 2.723602 2.043562 46 H 4.209501 4.652273 5.472442 2.627843 5.186465 47 H 3.464352 4.390144 6.573533 3.944379 5.962190 48 H 4.611211 3.469283 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962243 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028375 8.039323 2.306679 7.760710 7.344405 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543053 8.796594 3.732601 4.832374 7.721784 22 C 7.268862 9.520637 4.877821 3.510173 8.339918 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376915 8.549016 4.252045 3.511258 7.359383 25 C 5.543351 7.742664 2.871079 4.833950 6.659267 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406750 4.500219 5.184423 11.515257 4.793942 28 C 5.494158 5.080838 6.533952 12.828817 5.644503 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665629 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145305 36 H 6.897799 8.927707 3.350617 7.717066 8.197394 37 H 6.908672 9.115460 4.073367 5.635860 8.110856 38 H 8.098133 10.329714 5.836086 3.492405 9.136825 39 H 6.639064 8.699319 4.891983 3.494773 7.502359 40 H 5.135294 7.229718 2.524954 5.648040 6.229084 41 H 4.196357 4.568172 4.926723 10.706384 4.597913 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722197 6.106774 7.453148 14.707888 6.988186 44 H 3.261296 3.957248 4.088091 10.981601 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672956 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930555 8.920800 9.263592 20 C 7.394469 5.368950 5.284208 4.933881 5.478599 21 C 8.381619 6.411727 6.529592 6.146630 6.769433 22 C 9.262776 7.492136 7.596457 7.344970 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934406 24 C 8.384575 6.840134 6.599862 6.599407 6.872799 25 C 7.406757 5.641335 5.344384 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587160 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399717 3.851667 4.424464 4.635645 31 C 3.681187 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400215 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621550 6.564239 6.821443 6.313056 7.047301 38 H 10.098440 8.352985 8.558076 8.275879 8.863998 39 H 8.636386 7.297492 6.941209 7.075225 7.214669 40 H 6.860210 5.154821 4.628387 4.613565 4.790867 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021267 5.080635 4.701048 5.099616 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943542 7.060142 8.909864 7.156911 33 H 5.732500 7.626451 7.224900 11.301359 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132971 6.272424 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671498 13.629896 9.876669 44 H 3.382599 5.142279 5.011113 9.887905 6.132720 45 H 2.554876 3.925602 3.539294 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084868 47 H 2.690677 4.482420 4.395245 9.434634 5.581538 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079504 9.034266 7.925739 6.715099 27 C 8.701221 9.609105 9.364006 8.141991 7.057323 28 C 10.084504 10.992484 10.722788 9.478699 8.418506 29 C 10.848536 11.856192 11.712666 10.522972 9.381377 30 C 10.332898 11.440595 11.459996 10.364845 9.134178 31 C 8.979207 10.110794 10.191784 9.149165 7.886784 32 H 7.930559 8.381534 8.115101 7.353285 6.843820 33 H 9.104165 10.069967 10.132473 9.232110 8.174412 34 H 5.107216 6.002238 5.849499 4.732814 3.539547 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668637 7.394866 6.411503 42 H 11.925700 12.922298 12.749784 11.539428 10.419761 43 H 11.064799 12.224694 12.326940 11.277431 10.014069 44 H 7.097203 8.255994 8.569514 7.792920 6.556451 45 H 5.425976 6.527316 6.827123 6.108545 4.918091 46 H 6.441717 7.429044 7.308099 6.150830 4.920403 47 H 6.779215 7.935561 8.090680 7.125561 5.813462 48 H 7.832419 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449316 7.212633 7.220862 33 H 3.166474 3.691032 4.104779 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341480 9.146016 10.516530 11.167033 10.526932 38 H 10.057759 10.632976 12.018672 12.853065 12.391362 39 H 8.148493 8.179862 9.462074 10.598625 10.582412 40 H 5.896197 6.121854 7.460139 8.471793 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733131 5.437918 5.221186 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026377 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747110 8.548881 5.221555 5.207273 37 H 9.149680 8.385531 9.278811 5.635473 6.817838 38 H 11.045409 9.135776 10.909124 7.025674 8.942899 39 H 9.444196 7.408332 9.508966 5.021414 8.084451 40 H 7.128745 6.481380 7.589264 2.755643 5.630264 41 H 3.369568 5.286262 4.249535 3.171777 4.523268 42 H 3.390737 7.995288 4.866319 6.933455 6.065734 43 H 2.136404 8.009667 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643637 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021667 46 H 4.247580 7.421938 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513094 48 H 3.063717 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807149 10.090450 7.331091 5.431276 42 H 11.095784 12.250124 13.924527 11.573556 9.489870 43 H 9.732365 11.175783 13.144319 11.547095 9.237923 44 H 6.033379 7.108832 9.063446 8.307971 6.114518 45 H 4.831144 5.527651 7.345659 6.680141 4.606816 46 H 5.808378 6.877566 8.454210 6.377364 4.041433 47 H 5.372534 6.965270 8.864649 7.544066 5.156772 48 H 6.703191 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087937 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983256 4.908321 4.823644 48 H 3.556901 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191285869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000087 0.000000399 0.000000082 2 9 0.000000239 0.000000915 0.000000523 3 9 -0.000000168 0.000000610 0.000000036 4 8 -0.000000068 0.000000068 -0.000000184 5 7 0.000000493 -0.000000061 0.000000347 6 7 0.000000531 -0.000000461 0.000000419 7 7 0.000000614 -0.000000314 0.000000593 8 7 -0.000000215 -0.000000016 -0.000000167 9 7 -0.000000516 -0.000001752 -0.000001024 10 6 0.000000625 -0.000000534 0.000000395 11 6 0.000000645 0.000000095 0.000000640 12 6 0.000000338 0.000000094 0.000000358 13 6 0.000000079 0.000000365 0.000000141 14 6 -0.000000104 0.000000457 0.000000070 15 6 -0.000000357 0.000000660 -0.000000135 16 6 -0.000000021 0.000000248 -0.000000013 17 6 -0.000000073 0.000000034 -0.000000102 18 6 -0.000000128 -0.000000214 -0.000000169 19 6 -0.000000108 -0.000001702 -0.000000566 20 6 -0.000000202 -0.000000537 -0.000000324 21 6 -0.000000157 -0.000000701 -0.000000458 22 6 -0.000000323 -0.000000991 -0.000000493 23 6 -0.000000458 -0.000001119 -0.000000738 24 6 -0.000000421 -0.000000964 -0.000000870 25 6 -0.000000374 -0.000000670 -0.000000505 26 6 0.000000098 0.000000523 0.000000253 27 6 -0.000000038 0.000000459 0.000000083 28 6 -0.000000045 0.000000664 0.000000179 29 6 0.000000078 0.000000974 0.000000352 30 6 0.000000194 0.000001036 0.000000452 31 6 0.000000163 0.000000842 0.000000396 32 1 0.000000663 -0.000000796 0.000000394 33 1 0.000000661 0.000000243 0.000000720 34 1 -0.000000116 -0.000000126 -0.000000040 35 1 -0.000000006 0.000000711 0.000000222 36 1 -0.000000057 -0.000000062 -0.000000079 37 1 -0.000000033 -0.000000621 -0.000000227 38 1 -0.000000132 -0.000001210 -0.000000469 39 1 -0.000000463 -0.000001132 -0.000000780 40 1 -0.000000391 -0.000000531 -0.000000516 41 1 -0.000000133 0.000000239 -0.000000057 42 1 0.000000071 0.000001116 0.000000410 43 1 0.000000261 0.000001258 0.000000633 44 1 0.000000441 0.000000345 0.000000502 45 1 0.000000329 0.000000002 0.000000349 46 1 -0.000000482 0.000000483 -0.000000320 47 1 -0.000000477 0.000000804 -0.000000213 48 1 -0.000000370 0.000000868 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000043 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= 3.00D-11 DEPred=-6.88D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00208 0.00267 0.00298 0.00392 0.00455 Eigenvalues --- 0.00814 0.00951 0.01274 0.01435 0.01634 Eigenvalues --- 0.01797 0.01924 0.02042 0.02067 0.02068 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02256 0.02285 0.02299 0.02424 Eigenvalues --- 0.02471 0.02496 0.03114 0.04597 0.04672 Eigenvalues --- 0.04896 0.05106 0.05484 0.05561 0.05583 Eigenvalues --- 0.05719 0.06077 0.06213 0.06639 0.07259 Eigenvalues --- 0.07390 0.08501 0.08620 0.09932 0.12604 Eigenvalues --- 0.15154 0.15520 0.15822 0.15922 0.15952 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16022 0.16146 0.16189 0.16952 0.18549 Eigenvalues --- 0.19117 0.19253 0.20887 0.21997 0.22083 Eigenvalues --- 0.22330 0.22837 0.23053 0.23361 0.23756 Eigenvalues --- 0.23978 0.24540 0.24700 0.24845 0.24979 Eigenvalues --- 0.25085 0.25136 0.25812 0.26401 0.26490 Eigenvalues --- 0.27291 0.28649 0.29434 0.29763 0.30991 Eigenvalues --- 0.32221 0.33626 0.34448 0.34493 0.34527 Eigenvalues --- 0.34621 0.34687 0.34807 0.35143 0.35360 Eigenvalues --- 0.35417 0.35443 0.35479 0.35493 0.35615 Eigenvalues --- 0.35706 0.35972 0.35997 0.36450 0.37140 Eigenvalues --- 0.39604 0.40687 0.41394 0.42204 0.42358 Eigenvalues --- 0.42900 0.44132 0.45363 0.45645 0.46619 Eigenvalues --- 0.46807 0.46894 0.47193 0.47517 0.47642 Eigenvalues --- 0.47950 0.48679 0.49287 0.51059 0.51595 Eigenvalues --- 0.52489 0.53736 0.54073 0.56091 0.59235 Eigenvalues --- 0.64742 0.67576 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.34370939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08416550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09141 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00001 0.00001 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00001 -0.00001 0.03903 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00002 0.00002 1.54686 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59946 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.528597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965197 7.978187 6.697038 2 9 0 -1.998398 10.815029 2.790369 3 9 0 2.386547 9.352734 -0.045688 4 8 0 1.084109 8.429514 4.475450 5 7 0 1.111872 11.211068 5.092799 6 7 0 2.119616 10.938338 5.949372 7 7 0 2.690743 12.639421 4.570855 8 7 0 -0.488452 7.380318 6.491849 9 7 0 3.765254 4.201904 11.975029 10 6 0 3.039169 11.819624 5.596134 11 6 0 1.470153 12.222817 4.280617 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351944 8.342811 4.378000 15 6 0 -1.367093 7.117272 3.454777 16 6 0 -1.474111 7.894575 5.808750 17 6 0 -2.183377 7.277748 8.053092 18 6 0 -0.863480 7.031232 7.771734 19 6 0 2.981012 4.684179 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110066 6.365506 10.063860 22 6 0 0.820347 5.789984 10.913499 23 6 0 2.016636 5.276162 10.391300 24 6 0 2.266321 5.347837 9.013784 25 6 0 1.326185 5.922750 8.172832 26 6 0 0.068958 9.647074 2.728424 27 6 0 1.185580 9.288441 1.971347 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497243 0.042743 30 6 0 -0.785511 10.862263 0.785313 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993484 11.875816 6.102686 33 1 0 0.819194 12.621167 3.514935 34 1 0 0.904853 7.986687 5.328332 35 1 0 -2.211277 8.976478 4.142129 36 1 0 -2.733572 7.069900 8.959583 37 1 0 -1.020107 6.779571 10.485431 38 1 0 0.631366 5.743208 11.980539 39 1 0 3.191564 4.950819 8.609997 40 1 0 1.514918 5.971642 7.106314 41 1 0 1.959758 8.677241 2.417924 42 1 0 0.455435 10.811359 -0.987683 43 1 0 -1.573379 11.472708 0.357952 44 1 0 -0.940706 11.088940 4.832316 45 1 0 -0.255089 10.114671 6.144217 46 1 0 -0.485803 6.497245 3.634460 47 1 0 -2.261058 6.515244 3.636674 48 1 0 -1.369375 7.424931 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923864 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246414 4.794723 0.000000 5 N 5.444960 3.889962 5.610905 2.849375 0.000000 6 N 5.931006 5.191584 6.206943 3.088514 1.350426 7 N 7.631345 5.337282 5.675150 4.507072 2.192134 8 N 2.556133 5.270496 7.409145 2.763988 4.380984 9 N 9.349677 12.700830 13.150267 9.016923 10.175161 10 C 7.212561 5.853085 6.192061 4.070754 2.082826 11 C 6.597598 4.029088 5.272009 3.817871 1.345972 12 C 4.088563 3.016211 5.832486 2.422633 1.445885 13 C 4.036730 2.886694 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715827 3.809644 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343723 9.527854 4.980216 5.923935 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583982 12.250048 7.982086 9.175014 20 C 3.983144 7.641962 9.476519 4.753337 6.055176 21 C 4.699787 8.733139 10.833262 6.075896 7.048691 22 C 6.074300 9.958998 11.629701 6.963129 7.959503 23 C 6.765144 10.226128 11.210976 6.768347 8.007236 24 C 6.297208 9.317129 9.905942 5.611669 7.147332 25 C 4.981841 7.997383 8.968457 4.473600 6.123629 26 C 5.266990 2.375272 3.626783 2.359043 3.020599 27 C 6.424785 3.624773 2.348380 2.649260 3.666795 28 C 7.594934 4.078694 1.344339 4.034951 4.685619 29 C 7.842456 3.617508 2.352515 4.948574 5.159368 30 C 6.929460 2.343837 3.609875 4.799048 4.719763 31 C 5.609120 1.354766 4.068523 3.687353 3.687191 32 H 7.998000 6.928157 6.837448 4.794722 3.124972 33 H 6.782674 3.424318 5.081071 4.308448 2.136281 34 H 4.104963 4.782221 5.739476 0.977566 3.239594 35 H 2.844740 2.291908 6.230519 3.357059 4.115882 36 H 2.449029 7.254355 10.607632 6.044062 6.847535 37 H 4.424023 8.743910 11.363580 6.577988 7.298218 38 H 6.770951 10.821195 12.678308 7.984209 8.807347 39 H 7.122505 9.756676 9.744013 5.799756 7.475729 40 H 4.925968 7.377613 7.958810 3.626042 5.627458 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875952 4.504996 2.596947 5.992849 6.128861 43 H 7.371082 2.555354 4.509793 5.768627 5.449569 44 H 4.153617 2.315878 6.154669 3.361514 2.072641 45 H 3.494977 3.844207 6.773014 2.723599 2.043562 46 H 4.209509 4.652277 5.472449 2.627842 5.186467 47 H 3.464367 4.390145 6.573536 3.944378 5.962190 48 H 4.611221 3.469288 4.882163 3.363069 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444751 6.438608 0.000000 9 N 9.186740 11.276881 7.632928 0.000000 10 C 1.321749 1.358184 5.740545 9.962287 0.000000 11 C 2.203732 1.321983 5.672343 11.349295 2.086854 12 C 2.433712 3.603048 3.376435 10.050678 3.472779 13 C 3.299756 4.420376 2.971712 10.014506 4.295688 14 C 4.610607 5.902658 2.477976 10.052247 5.731837 15 C 5.742882 6.943040 3.172540 10.365088 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028375 8.039313 2.306679 7.760709 7.344404 18 C 5.242647 7.370883 1.378628 6.862795 6.549245 19 C 8.252546 10.400566 6.487083 1.163107 9.112935 20 C 5.632519 7.872645 2.462875 5.393382 6.856326 21 C 6.543033 8.796570 3.732597 4.832375 7.721765 22 C 7.268851 9.520625 4.877818 3.510173 8.339910 23 C 7.197330 9.410079 5.090055 2.592275 8.176557 24 C 6.376977 8.549091 4.252048 3.511258 7.359460 25 C 5.543413 7.742734 2.871082 4.833950 6.659340 26 C 4.030766 4.384342 4.428573 11.349545 4.665393 27 C 4.406730 4.500225 5.184424 11.515260 4.793930 28 C 5.494136 5.080840 6.533952 12.828820 5.644486 29 C 6.186634 5.536349 7.209795 13.920860 6.317563 30 C 5.925627 5.438103 6.691542 13.794186 6.220026 31 C 4.916576 4.881692 5.366661 12.575045 5.443476 32 H 2.100893 2.150984 6.359929 9.665683 1.081882 33 H 3.232569 2.148953 6.167533 12.293757 3.146768 34 H 3.251705 5.040944 1.913833 8.166092 4.395274 35 H 5.086419 6.134392 3.322203 10.948506 6.145307 36 H 6.897798 8.927693 3.350617 7.717062 8.197390 37 H 6.908621 9.115397 4.073359 5.635862 8.110801 38 H 8.098101 10.329677 5.836082 3.492406 9.136793 39 H 6.639155 8.699431 4.891987 3.494772 7.502472 40 H 5.135392 7.229828 2.524961 5.648041 6.229196 41 H 4.196336 4.568186 4.926724 10.706386 4.597904 42 H 7.135009 6.263845 8.282896 14.922188 7.144153 43 H 6.722183 6.106760 7.453148 14.707891 6.988169 44 H 3.261298 3.957244 4.088087 10.981605 4.117854 45 H 2.521035 4.186616 2.766223 9.226176 3.749586 46 H 5.645382 6.978081 2.990735 9.638733 6.678422 47 H 6.640981 7.930862 3.470231 10.544957 7.750376 48 H 6.088563 6.954197 4.179700 11.327545 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899031 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969495 2.522785 1.504289 2.481298 17 C 7.213428 4.789380 4.818320 3.915602 4.672962 18 C 6.677297 4.387637 4.271198 3.671004 4.347085 19 C 10.386770 8.973222 8.930558 8.920799 9.263582 20 C 7.394478 5.368947 5.284207 4.933880 5.478595 21 C 8.381591 6.411698 6.529576 6.146625 6.769435 22 C 9.262759 7.492114 7.596444 7.344965 7.885374 23 C 9.267961 7.684055 7.631083 7.543967 7.934397 24 C 8.384635 6.840162 6.599878 6.599409 6.872783 25 C 7.406814 5.641364 5.344402 5.237348 5.562433 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744899 3.587159 2.534395 3.622874 3.664789 28 C 4.410806 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354288 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635648 31 C 3.681185 3.113920 2.564734 3.127810 3.615959 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596362 4.874736 5.922528 34 H 4.400235 2.662677 1.923721 2.474487 3.070477 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131210 5.747410 5.877621 4.951777 5.672071 37 H 8.621487 6.564186 6.821413 6.313046 7.047308 38 H 10.098401 8.352950 8.558056 8.275872 8.864001 39 H 8.636477 7.297538 6.941237 7.075229 7.214649 40 H 6.860303 5.154876 4.628423 4.613571 4.790843 41 H 4.034904 3.827191 2.725648 3.862785 3.817919 42 H 5.547689 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099615 5.348150 44 H 2.720714 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084854 4.226139 2.787407 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881817 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229694 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248104 5.757347 10.294215 6.764966 27 C 4.872626 7.237428 6.552719 10.525255 7.368943 28 C 6.127441 8.530596 7.905708 11.859851 8.748798 29 C 6.579268 8.992416 8.554669 12.912223 9.548910 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533757 6.861605 6.616150 11.494366 7.770743 32 H 6.769880 7.943546 7.060157 8.909914 7.156937 33 H 5.732497 7.626430 7.224895 11.301383 8.089867 34 H 2.428736 4.179004 3.163876 7.102973 3.776770 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929499 10.619066 43 H 6.521050 8.785498 8.671495 13.629898 9.876667 44 H 3.382590 5.142257 5.011101 9.887907 6.132712 45 H 2.554874 3.925587 3.539286 8.134950 4.485697 46 H 2.767096 4.797421 4.188654 8.574371 5.084861 47 H 2.690678 4.482431 4.395246 9.434624 5.581535 48 H 3.436327 5.707079 5.403613 10.242137 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034268 7.925755 6.715116 27 C 8.701207 9.609093 9.364008 8.142007 7.057340 28 C 10.084490 10.992472 10.722789 9.478714 8.418522 29 C 10.848522 11.856180 11.712667 10.522987 9.381392 30 C 10.332883 11.440583 11.459997 10.364859 9.134193 31 C 8.979192 10.110781 10.191785 9.149179 7.886799 32 H 7.930544 8.381531 8.115145 7.353373 6.843901 33 H 9.104133 10.069946 10.132491 9.232164 8.174462 34 H 5.107202 6.002227 5.849500 4.732830 3.539567 35 H 6.804348 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389824 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044849 8.668639 7.394882 6.411521 42 H 11.925686 12.922286 12.749785 11.539442 10.419776 43 H 11.064784 12.224682 12.326941 11.277445 10.014082 44 H 7.097171 8.255968 8.569513 7.792942 6.556474 45 H 5.425944 6.527290 6.827123 6.108569 4.918119 46 H 6.441717 7.429041 7.308087 6.150809 4.920383 47 H 6.779225 7.935567 8.090671 7.125539 5.813439 48 H 7.832418 8.935363 8.935482 7.822513 6.540314 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635143 5.625548 6.449291 7.212607 7.220840 33 H 3.166494 3.691066 4.104814 4.099201 3.622107 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302283 8.313670 9.601723 10.033008 9.219308 37 H 8.341451 9.145989 10.516504 11.167006 10.526904 38 H 10.057739 10.632956 12.018652 12.853046 12.391342 39 H 8.148520 8.179890 9.462101 10.598651 10.582437 40 H 5.896230 6.121887 7.460170 8.471822 8.316562 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991265 4.056316 45 H 3.462846 4.491216 5.717421 6.141687 5.436736 46 H 3.324166 3.653798 4.733138 5.437925 5.221192 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233658 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481651 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026390 4.977364 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859559 8.747112 8.548854 5.221553 5.207273 37 H 9.149651 8.385480 9.278745 5.635448 6.817828 38 H 11.045389 9.135748 10.909082 7.025657 8.942893 39 H 9.444222 7.408460 9.509051 5.021441 8.084458 40 H 7.128774 6.481500 7.589350 2.755686 5.630272 41 H 3.369568 5.286246 4.249573 3.171776 4.523269 42 H 3.390737 7.995260 4.866342 6.933454 6.065732 43 H 2.136404 8.009646 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679639 3.643637 2.559923 45 H 4.108171 4.599318 3.788104 2.557235 3.021674 46 H 4.247586 7.421939 6.262565 2.649823 3.062937 47 H 4.427274 8.598618 6.839961 3.879412 2.513092 48 H 3.063721 7.888856 5.746288 3.745140 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456982 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807124 10.090431 7.331121 5.431313 42 H 11.095782 12.250098 13.924507 11.573581 9.489898 43 H 9.732359 11.175755 13.144300 11.547119 9.237949 44 H 6.033355 7.108775 9.063407 8.308011 6.114564 45 H 4.831128 5.527593 7.345621 6.680184 4.606869 46 H 5.808385 6.877572 8.454211 6.377337 4.041400 47 H 5.372547 6.965293 8.864662 7.544034 5.156733 48 H 6.703198 8.112409 9.924596 8.087614 5.702764 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772105 0.000000 46 H 3.494726 6.392317 6.055869 4.767122 4.408841 47 H 4.896414 6.871726 5.983258 4.908318 4.823646 48 H 3.556901 5.129991 4.541119 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188637431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 1274. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000046 0.000000336 0.000000193 2 9 0.000000350 0.000000884 0.000000518 3 9 -0.000000100 0.000000582 0.000000009 4 8 -0.000000034 -0.000000022 -0.000000069 5 7 0.000000447 -0.000000057 0.000000610 6 7 0.000000416 -0.000000382 0.000000297 7 7 0.000000852 -0.000000232 0.000000580 8 7 -0.000000080 -0.000000028 -0.000000179 9 7 -0.000000404 -0.000001822 -0.000000926 10 6 0.000000558 -0.000000556 0.000000430 11 6 0.000000509 -0.000000161 0.000000540 12 6 0.000000475 0.000000185 0.000000299 13 6 0.000000044 0.000000334 0.000000157 14 6 -0.000000056 0.000000406 0.000000026 15 6 -0.000000440 0.000000740 -0.000000156 16 6 -0.000000238 0.000000321 -0.000000013 17 6 -0.000000091 0.000000063 -0.000000169 18 6 -0.000000172 -0.000000248 -0.000000065 19 6 -0.000000570 -0.000001401 -0.000000982 20 6 -0.000000213 -0.000000500 -0.000000483 21 6 -0.000000138 -0.000000774 -0.000000343 22 6 -0.000000123 -0.000001108 -0.000000525 23 6 -0.000000257 -0.000001237 -0.000000620 24 6 -0.000000397 -0.000000990 -0.000000540 25 6 -0.000000344 -0.000000619 -0.000000500 26 6 0.000000077 0.000000521 0.000000136 27 6 -0.000000033 0.000000433 0.000000101 28 6 -0.000000138 0.000000724 0.000000136 29 6 0.000000130 0.000000937 0.000000334 30 6 0.000000148 0.000001029 0.000000569 31 6 0.000000070 0.000000863 0.000000357 32 1 0.000000663 -0.000000788 0.000000408 33 1 0.000000664 0.000000304 0.000000700 34 1 -0.000000136 -0.000000074 -0.000000065 35 1 0.000000059 0.000000754 0.000000222 36 1 -0.000000115 -0.000000051 -0.000000101 37 1 -0.000000057 -0.000000676 -0.000000224 38 1 -0.000000174 -0.000001224 -0.000000542 39 1 -0.000000505 -0.000001060 -0.000000790 40 1 -0.000000355 -0.000000518 -0.000000509 41 1 -0.000000171 0.000000252 -0.000000047 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001269 0.000000616 44 1 0.000000451 0.000000344 0.000000572 45 1 0.000000318 0.000000004 0.000000298 46 1 -0.000000445 0.000000482 -0.000000302 47 1 -0.000000460 0.000000792 -0.000000232 48 1 -0.000000371 0.000000841 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000530 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 0.000000043 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= -7.50D-11 DEPred=-1.53D-11 R= 4.91D+00 Trust test= 4.91D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00208 0.00256 0.00306 0.00402 0.00491 Eigenvalues --- 0.00805 0.00943 0.01261 0.01440 0.01632 Eigenvalues --- 0.01797 0.01924 0.02040 0.02066 0.02068 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02256 0.02286 0.02298 0.02424 Eigenvalues --- 0.02471 0.02495 0.03099 0.04599 0.04673 Eigenvalues --- 0.04862 0.05101 0.05490 0.05564 0.05579 Eigenvalues --- 0.05774 0.06050 0.06198 0.06635 0.07259 Eigenvalues --- 0.07390 0.08497 0.08617 0.09911 0.12606 Eigenvalues --- 0.15166 0.15520 0.15802 0.15922 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16021 0.16143 0.16199 0.16971 0.18509 Eigenvalues --- 0.19082 0.19258 0.20872 0.22009 0.22074 Eigenvalues --- 0.22160 0.22794 0.23042 0.23370 0.23758 Eigenvalues --- 0.23980 0.24487 0.24694 0.24844 0.24980 Eigenvalues --- 0.25083 0.25133 0.25814 0.26352 0.26467 Eigenvalues --- 0.27301 0.28635 0.29432 0.29768 0.31013 Eigenvalues --- 0.32213 0.33629 0.34428 0.34479 0.34521 Eigenvalues --- 0.34584 0.34688 0.34804 0.35153 0.35362 Eigenvalues --- 0.35417 0.35443 0.35478 0.35494 0.35613 Eigenvalues --- 0.35705 0.35973 0.35999 0.36424 0.37132 Eigenvalues --- 0.39604 0.40661 0.41337 0.42104 0.42363 Eigenvalues --- 0.42866 0.44082 0.45348 0.45665 0.46628 Eigenvalues --- 0.46809 0.46891 0.47160 0.47528 0.47634 Eigenvalues --- 0.47945 0.48691 0.49164 0.50952 0.51556 Eigenvalues --- 0.52397 0.53720 0.54053 0.56120 0.59258 Eigenvalues --- 0.64735 0.67472 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.81719315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07516289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.685151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352720 -0.045696 4 8 0 1.084104 8.429513 4.475448 5 7 0 1.111882 11.211061 5.092800 6 7 0 2.119615 10.938331 5.949388 7 7 0 2.690777 12.639386 4.570851 8 7 0 -0.488454 7.380327 6.491852 9 7 0 3.765265 4.201929 11.975032 10 6 0 3.039182 11.819601 5.596146 11 6 0 1.470185 12.222792 4.280606 12 6 0 -0.110305 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351949 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277737 8.053089 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981021 4.684199 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110089 6.365462 10.063855 22 6 0 0.820328 5.789946 10.913494 23 6 0 2.016642 5.276176 10.391302 24 6 0 2.266348 5.347897 9.013792 25 6 0 1.326208 5.922804 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288435 1.971342 28 6 0 1.298754 9.714395 0.656568 29 6 0 0.333101 10.497239 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993492 11.875790 6.102708 33 1 0 0.819240 12.621138 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976490 4.142136 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020150 6.779483 10.485423 38 1 0 0.631328 5.743132 11.980529 39 1 0 3.191610 4.950919 8.610010 40 1 0 1.514959 5.971729 7.106327 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811355 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940696 11.088951 4.832312 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515255 3.636679 48 1 0 -1.369394 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246413 4.794724 0.000000 5 N 5.444973 3.889968 5.610910 2.849369 0.000000 6 N 5.931008 5.191590 6.206968 3.088519 1.350426 7 N 7.631359 5.337294 5.675143 4.507054 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175140 10 C 7.212568 5.853095 6.192079 4.070748 2.082825 11 C 6.597617 4.029098 5.271991 3.817851 1.345972 12 C 4.088578 3.016210 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848144 15 C 3.715818 3.809642 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923944 18 C 2.543405 6.357610 8.778619 4.076003 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.174995 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733154 10.833275 6.075911 7.048718 22 C 6.074299 9.959010 11.629712 6.963141 7.959521 23 C 6.765145 10.226127 11.210976 6.768345 8.007220 24 C 6.297210 9.317116 9.905927 5.611651 7.147284 25 C 4.981844 7.997369 8.968442 4.473579 6.123581 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837476 4.794719 3.124972 33 H 6.782700 3.424330 5.081032 4.308423 2.136281 34 H 4.104964 4.782220 5.739478 0.977566 3.239584 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847547 37 H 4.424021 8.743939 11.363605 6.578015 7.298275 38 H 6.770949 10.821214 12.678327 7.984228 8.807383 39 H 7.122508 9.756652 9.743986 5.799725 7.475655 40 H 4.925973 7.377587 7.958780 3.625998 5.627376 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072642 45 H 3.494990 3.844202 6.773016 2.723601 2.043562 46 H 4.209501 4.652274 5.472442 2.627843 5.186465 47 H 3.464352 4.390144 6.573533 3.944379 5.962190 48 H 4.611212 3.469284 4.882162 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186711 11.276839 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962244 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039322 2.306679 7.760711 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252518 10.400528 6.487083 1.163107 9.112896 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543053 8.796594 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339919 23 C 7.197306 9.410047 5.090056 2.592275 8.176523 24 C 6.376917 8.549017 4.252045 3.511258 7.359384 25 C 5.543352 7.742664 2.871079 4.833950 6.659268 26 C 4.030780 4.384341 4.428572 11.349543 4.665403 27 C 4.406750 4.500218 5.184423 11.515258 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644503 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925643 5.438113 6.691542 13.794184 6.220043 31 C 4.916588 4.881699 5.366661 12.575043 5.443489 32 H 2.100892 2.150984 6.359910 9.665630 1.081882 33 H 3.232569 2.148953 6.167524 12.293731 3.146768 34 H 3.251700 5.040923 1.913831 8.166090 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145305 36 H 6.897798 8.927706 3.350617 7.717066 8.197393 37 H 6.908672 9.115460 4.073367 5.635860 8.110856 38 H 8.098133 10.329714 5.836086 3.492406 9.136825 39 H 6.639066 8.699320 4.891983 3.494773 7.502360 40 H 5.135295 7.229719 2.524954 5.648040 6.229086 41 H 4.196357 4.568172 4.926723 10.706384 4.597913 42 H 7.135030 6.263851 8.282896 14.922185 7.144174 43 H 6.722197 6.106774 7.453148 14.707888 6.988186 44 H 3.261295 3.957248 4.088091 10.981602 4.117854 45 H 2.521029 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678418 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213442 4.789394 4.818325 3.915602 4.672956 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386744 8.973216 8.930556 8.920800 9.263591 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381620 6.411727 6.529592 6.146630 6.769433 22 C 9.262776 7.492136 7.596457 7.344970 7.885374 23 C 9.267939 7.684052 7.631082 7.543969 7.934406 24 C 8.384576 6.840135 6.599862 6.599407 6.872798 25 C 7.406758 5.641335 5.344385 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587160 2.534395 3.622873 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399717 3.851667 4.424464 4.635645 31 C 3.681186 3.113919 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400215 2.662675 1.923720 2.474487 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131228 5.747425 5.877626 4.951776 5.672064 37 H 8.621550 6.564239 6.821443 6.313056 7.047301 38 H 10.098440 8.352985 8.558076 8.275879 8.863998 39 H 8.636387 7.297493 6.941210 7.075225 7.214669 40 H 6.860211 5.154821 4.628387 4.613565 4.790867 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515083 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764967 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127441 8.530598 7.905709 11.859849 8.748798 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943541 7.060142 8.909865 7.156911 33 H 5.732499 7.626451 7.224900 11.301360 8.089863 34 H 2.428735 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554875 3.925601 3.539294 8.134948 4.485701 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434634 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079505 9.034267 7.925740 6.715100 27 C 8.701221 9.609105 9.364007 8.141991 7.057324 28 C 10.084504 10.992484 10.722789 9.478699 8.418506 29 C 10.848536 11.856192 11.712666 10.522973 9.381377 30 C 10.332898 11.440595 11.459997 10.364845 9.134179 31 C 8.979207 10.110794 10.191784 9.149166 7.886785 32 H 7.930559 8.381535 8.115102 7.353287 6.843821 33 H 9.104165 10.069967 10.132473 9.232111 8.174412 34 H 5.107216 6.002238 5.849499 4.732814 3.539547 35 H 6.804353 8.074404 8.403555 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251597 9.044861 8.668638 7.394866 6.411503 42 H 11.925700 12.922298 12.749784 11.539428 10.419762 43 H 11.064799 12.224694 12.326940 11.277432 10.014069 44 H 7.097203 8.255993 8.569514 7.792920 6.556451 45 H 5.425976 6.527315 6.827123 6.108545 4.918092 46 H 6.441716 7.429044 7.308099 6.150829 4.920402 47 H 6.779215 7.935561 8.090679 7.125560 5.813461 48 H 7.832418 8.935366 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625567 6.449316 7.212633 7.220861 33 H 3.166474 3.691031 4.104779 4.099176 3.622095 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341480 9.146016 10.516530 11.167033 10.526932 38 H 10.057759 10.632976 12.018672 12.853065 12.391362 39 H 8.148493 8.179862 9.462074 10.598626 10.582412 40 H 5.896198 6.121854 7.460139 8.471794 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733131 5.437918 5.221186 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859564 8.747109 8.548881 5.221555 5.207273 37 H 9.149680 8.385531 9.278811 5.635473 6.817838 38 H 11.045409 9.135776 10.909124 7.025674 8.942899 39 H 9.444197 7.408334 9.508967 5.021414 8.084451 40 H 7.128745 6.481381 7.589265 2.755643 5.630265 41 H 3.369568 5.286262 4.249535 3.171777 4.523268 42 H 3.390737 7.995288 4.866318 6.933455 6.065734 43 H 2.136404 8.009667 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679650 3.643637 2.559925 45 H 4.108169 4.599313 3.788110 2.557235 3.021667 46 H 4.247581 7.421938 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879415 2.513094 48 H 3.063717 7.888863 5.746272 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302388 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807149 10.090450 7.331092 5.431276 42 H 11.095784 12.250124 13.924527 11.573556 9.489871 43 H 9.732364 11.175783 13.144320 11.547095 9.237924 44 H 6.033378 7.108831 9.063446 8.307972 6.114519 45 H 4.831143 5.527651 7.345659 6.680142 4.606816 46 H 5.808378 6.877566 8.454209 6.377364 4.041432 47 H 5.372534 6.965270 8.864649 7.544065 5.156772 48 H 6.703191 8.112405 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392310 6.055864 4.767124 4.408843 47 H 4.896411 6.871724 5.983257 4.908321 4.823644 48 H 3.556901 5.129988 4.541115 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191281770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3329 1966. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000383 0.000000067 2 9 0.000000218 0.000000919 0.000000539 3 9 -0.000000188 0.000000618 0.000000047 4 8 -0.000000035 0.000000065 -0.000000236 5 7 0.000000267 0.000000005 0.000000150 6 7 0.000000780 -0.000000556 0.000000675 7 7 0.000000403 -0.000000477 0.000000636 8 7 -0.000000191 0.000000005 -0.000000267 9 7 -0.000000457 -0.000001792 -0.000000971 10 6 0.000000639 -0.000000404 0.000000259 11 6 0.000000968 0.000000313 0.000000635 12 6 0.000000230 -0.000000063 0.000000336 13 6 0.000000088 0.000000378 0.000000149 14 6 -0.000000107 0.000000441 0.000000120 15 6 -0.000000342 0.000000659 -0.000000119 16 6 -0.000000101 0.000000281 -0.000000081 17 6 -0.000000128 0.000000059 -0.000000126 18 6 -0.000000180 -0.000000244 -0.000000029 19 6 -0.000000446 -0.000001491 -0.000000873 20 6 -0.000000186 -0.000000536 -0.000000317 21 6 -0.000000135 -0.000000716 -0.000000371 22 6 -0.000000096 -0.000001086 -0.000000578 23 6 -0.000000360 -0.000001183 -0.000000626 24 6 -0.000000457 -0.000000986 -0.000000643 25 6 -0.000000271 -0.000000733 -0.000000484 26 6 0.000000093 0.000000530 0.000000290 27 6 0.000000006 0.000000450 0.000000041 28 6 -0.000000053 0.000000667 0.000000170 29 6 0.000000083 0.000000972 0.000000366 30 6 0.000000223 0.000001030 0.000000417 31 6 0.000000140 0.000000868 0.000000372 32 1 0.000000613 -0.000000815 0.000000384 33 1 0.000000653 0.000000205 0.000000750 34 1 -0.000000122 -0.000000144 0.000000009 35 1 -0.000000007 0.000000714 0.000000218 36 1 -0.000000042 -0.000000071 -0.000000063 37 1 -0.000000054 -0.000000597 -0.000000235 38 1 -0.000000152 -0.000001189 -0.000000516 39 1 -0.000000512 -0.000001112 -0.000000794 40 1 -0.000000406 -0.000000522 -0.000000557 41 1 -0.000000129 0.000000237 -0.000000052 42 1 0.000000068 0.000001111 0.000000423 43 1 0.000000260 0.000001254 0.000000641 44 1 0.000000433 0.000000376 0.000000478 45 1 0.000000334 0.000000004 0.000000398 46 1 -0.000000487 0.000000485 -0.000000324 47 1 -0.000000476 0.000000809 -0.000000212 48 1 -0.000000370 0.000000876 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000059 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= 7.78D-11 DEPred=-1.69D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00209 0.00268 0.00295 0.00389 0.00444 Eigenvalues --- 0.00815 0.00953 0.01279 0.01437 0.01633 Eigenvalues --- 0.01797 0.01923 0.02040 0.02068 0.02069 Eigenvalues --- 0.02128 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02258 0.02286 0.02300 0.02424 Eigenvalues --- 0.02470 0.02496 0.03116 0.04601 0.04671 Eigenvalues --- 0.04895 0.05105 0.05483 0.05563 0.05586 Eigenvalues --- 0.05702 0.06094 0.06231 0.06636 0.07253 Eigenvalues --- 0.07385 0.08508 0.08616 0.09945 0.12601 Eigenvalues --- 0.15149 0.15513 0.15820 0.15916 0.15953 Eigenvalues --- 0.15995 0.16001 0.16001 0.16010 0.16020 Eigenvalues --- 0.16024 0.16152 0.16187 0.16947 0.18582 Eigenvalues --- 0.19125 0.19264 0.20868 0.21993 0.22082 Eigenvalues --- 0.22416 0.22866 0.23050 0.23363 0.23755 Eigenvalues --- 0.23979 0.24574 0.24699 0.24846 0.24985 Eigenvalues --- 0.25084 0.25138 0.25808 0.26391 0.26478 Eigenvalues --- 0.27282 0.28650 0.29437 0.29768 0.30994 Eigenvalues --- 0.32223 0.33639 0.34441 0.34487 0.34530 Eigenvalues --- 0.34636 0.34692 0.34803 0.35156 0.35363 Eigenvalues --- 0.35417 0.35441 0.35477 0.35495 0.35619 Eigenvalues --- 0.35710 0.35972 0.36003 0.36455 0.37165 Eigenvalues --- 0.39630 0.40648 0.41375 0.42100 0.42364 Eigenvalues --- 0.42884 0.44165 0.45353 0.45735 0.46630 Eigenvalues --- 0.46807 0.46893 0.47241 0.47525 0.47689 Eigenvalues --- 0.47961 0.48766 0.49295 0.50985 0.51607 Eigenvalues --- 0.52719 0.53758 0.54101 0.56099 0.59232 Eigenvalues --- 0.64709 0.67563 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.79197101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09447203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84269 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 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0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.638924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965193 7.978194 6.697040 2 9 0 -1.998398 10.815025 2.790368 3 9 0 2.386552 9.352737 -0.045685 4 8 0 1.084112 8.429517 4.475452 5 7 0 1.111867 11.211074 5.092797 6 7 0 2.119615 10.938347 5.949368 7 7 0 2.690730 12.639436 4.570853 8 7 0 -0.488451 7.380315 6.491849 9 7 0 3.765247 4.201888 11.975026 10 6 0 3.039162 11.819639 5.596130 11 6 0 1.470141 12.222826 4.280616 12 6 0 -0.110311 10.438747 5.112235 13 6 0 -0.053780 9.196367 4.180118 14 6 0 -1.351941 8.342809 4.378000 15 6 0 -1.367086 7.117268 3.454778 16 6 0 -1.474109 7.894574 5.808750 17 6 0 -2.183373 7.277754 8.053094 18 6 0 -0.863478 7.031234 7.771735 19 6 0 2.981007 4.684166 11.264256 20 6 0 0.124252 6.435520 8.682216 21 6 0 -0.110058 6.365520 10.063863 22 6 0 0.820354 5.789995 10.913501 23 6 0 2.016633 5.276153 10.391299 24 6 0 2.266310 5.347813 9.013781 25 6 0 1.326176 5.922730 8.172829 26 6 0 0.068960 9.647074 2.728425 27 6 0 1.185583 9.288443 1.971349 28 6 0 1.298769 9.714404 0.656576 29 6 0 0.333112 10.497242 0.042744 30 6 0 -0.785510 10.862261 0.785313 31 6 0 -0.896471 10.436315 2.099191 32 1 0 3.993477 11.875836 6.102680 33 1 0 0.819179 12.621174 3.514935 34 1 0 0.904856 7.986687 5.328332 35 1 0 -2.211275 8.976473 4.142127 36 1 0 -2.733568 7.069909 8.959586 37 1 0 -1.020091 6.779600 10.485436 38 1 0 0.631379 5.743230 11.980543 39 1 0 3.191546 4.950780 8.609992 40 1 0 1.514903 5.971610 7.106310 41 1 0 1.959762 8.677245 2.417926 42 1 0 0.455438 10.811359 -0.987682 43 1 0 -1.573378 11.472704 0.357951 44 1 0 -0.940710 11.088937 4.832317 45 1 0 -0.255087 10.114671 6.144218 46 1 0 -0.485796 6.497243 3.634464 47 1 0 -2.261050 6.515240 3.636675 48 1 0 -1.369365 7.424926 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923860 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640692 4.246413 4.794723 0.000000 5 N 5.444954 3.889959 5.610903 2.849376 0.000000 6 N 5.931003 5.191581 6.206938 3.088515 1.350426 7 N 7.631338 5.337276 5.675152 4.507077 2.192134 8 N 2.556133 5.270496 7.409146 2.763989 4.380990 9 N 9.349676 12.700832 13.150268 9.016925 10.175175 10 C 7.212558 5.853081 6.192059 4.070758 2.082826 11 C 6.597590 4.029082 5.272012 3.817876 1.345972 12 C 4.088555 3.016211 5.832486 2.422633 1.445885 13 C 4.036727 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715831 3.809646 5.598246 2.961780 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266032 17 C 1.714859 6.343721 9.527854 4.980215 5.923932 18 C 2.543405 6.357605 8.778619 4.076002 5.343198 19 C 8.189467 11.583984 12.250049 7.982088 9.175027 20 C 3.983144 7.641962 9.476519 4.753338 6.055182 21 C 4.699788 8.733135 10.833258 6.075892 7.048687 22 C 6.074300 9.958995 11.629698 6.963126 7.959502 23 C 6.765143 10.226130 11.210978 6.768349 8.007247 24 C 6.297207 9.317135 9.905948 5.611677 7.147355 25 C 4.981840 7.997389 8.968463 4.473608 6.123651 26 C 5.266987 2.375272 3.626783 2.359043 3.020597 27 C 6.424784 3.624773 2.348380 2.649260 3.666794 28 C 7.594933 4.078694 1.344339 4.034951 4.685617 29 C 7.842454 3.617508 2.352515 4.948574 5.159365 30 C 6.929458 2.343837 3.609875 4.799048 4.719759 31 C 5.609117 1.354766 4.068523 3.687352 3.687187 32 H 7.997998 6.928152 6.837443 4.794725 3.124972 33 H 6.782664 3.424312 5.081078 4.308453 2.136281 34 H 4.104962 4.782221 5.739476 0.977566 3.239599 35 H 2.844739 2.291908 6.230518 3.357059 4.115882 36 H 2.449029 7.254352 10.607632 6.044061 6.847531 37 H 4.424024 8.743901 11.363572 6.577979 7.298203 38 H 6.770952 10.821190 12.678302 7.984203 8.807340 39 H 7.122503 9.756685 9.744023 5.799768 7.475761 40 H 4.925966 7.377622 7.958821 3.626058 5.627491 41 H 6.561606 4.513962 2.589946 2.249787 3.780760 42 H 8.875950 4.504996 2.596948 5.992849 6.128857 43 H 7.371079 2.555354 4.509793 5.768627 5.449565 44 H 4.153606 2.315877 6.154671 3.361514 2.072641 45 H 3.494971 3.844208 6.773013 2.723597 2.043563 46 H 4.209513 4.652280 5.472452 2.627842 5.186469 47 H 3.464374 4.390145 6.573536 3.944378 5.962190 48 H 4.611224 3.469291 4.882162 3.363068 5.263915 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444759 6.438615 0.000000 9 N 9.186759 11.276905 7.632927 0.000000 10 C 1.321749 1.358184 5.740554 9.962312 0.000000 11 C 2.203732 1.321983 5.672349 11.349313 2.086854 12 C 2.433713 3.603048 3.376437 10.050684 3.472779 13 C 3.299756 4.420378 2.971713 10.014508 4.295689 14 C 4.610609 5.902659 2.477976 10.052246 5.731839 15 C 5.742883 6.943042 3.172537 10.365081 6.790633 16 C 4.711600 6.433660 1.304840 8.894366 5.985061 17 C 6.028376 8.039311 2.306679 7.760708 7.344404 18 C 5.242652 7.370887 1.378628 6.862795 6.549251 19 C 8.252564 10.400588 6.487082 1.163107 9.112958 20 C 5.632529 7.872655 2.462875 5.393381 6.856338 21 C 6.543031 8.796567 3.732596 4.832374 7.721764 22 C 7.268853 9.520627 4.877817 3.510173 8.339913 23 C 7.197346 9.410097 5.090055 2.592275 8.176578 24 C 6.377007 8.549123 4.252048 3.511258 7.359495 25 C 5.543441 7.742763 2.871084 4.833949 6.659372 26 C 4.030763 4.384342 4.428573 11.349547 4.665391 27 C 4.406726 4.500227 5.184424 11.515262 4.793928 28 C 5.494131 5.080840 6.533953 12.828822 5.644482 29 C 6.186628 5.536346 7.209795 13.920862 6.317558 30 C 5.925623 5.438098 6.691542 13.794189 6.220020 31 C 4.916572 4.881687 5.366662 12.575048 5.443471 32 H 2.100892 2.150984 6.359940 9.665713 1.081882 33 H 3.232569 2.148952 6.167536 12.293772 3.146768 34 H 3.251710 5.040952 1.913834 8.166093 4.395282 35 H 5.086421 6.134391 3.322204 10.948507 6.145308 36 H 6.897797 8.927688 3.350617 7.717060 8.197389 37 H 6.908606 9.115380 4.073357 5.635862 8.110786 38 H 8.098096 10.329671 5.836080 3.492405 9.136788 39 H 6.639196 8.699477 4.891988 3.494772 7.502521 40 H 5.135433 7.229870 2.524963 5.648041 6.229242 41 H 4.196334 4.568191 4.926725 10.706388 4.597905 42 H 7.135003 6.263842 8.282896 14.922190 7.144147 43 H 6.722178 6.106753 7.453148 14.707893 6.988162 44 H 3.261299 3.957243 4.088087 10.981610 4.117854 45 H 2.521035 4.186616 2.766226 9.226181 3.749586 46 H 5.645383 6.978086 2.990731 9.638724 6.678425 47 H 6.640983 7.930864 3.470228 10.544950 7.750379 48 H 6.088561 6.954198 4.179697 11.327538 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389969 1.554204 0.000000 14 C 4.798767 2.544348 1.566186 0.000000 15 C 5.899032 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969494 2.522784 1.504289 2.481298 17 C 7.213425 4.789376 4.818318 3.915602 4.672964 18 C 6.677299 4.387636 4.271197 3.671003 4.347084 19 C 10.386786 8.973227 8.930560 8.920798 9.263576 20 C 7.394485 5.368949 5.284208 4.933880 5.478592 21 C 8.381587 6.411692 6.529572 6.146623 6.769434 22 C 9.262759 7.492110 7.596441 7.344964 7.885372 23 C 9.267975 7.684060 7.631085 7.543967 7.934392 24 C 8.384661 6.840175 6.599885 6.599410 6.872776 25 C 7.406838 5.641377 5.344410 5.237349 5.562426 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744902 3.587159 2.534395 3.622874 3.664789 28 C 4.410807 4.728962 3.809607 4.770381 4.656376 29 C 4.714874 5.089184 4.354288 5.125957 5.094789 30 C 4.376785 4.399718 3.851667 4.424464 4.635649 31 C 3.681181 3.113919 2.564734 3.127809 3.615960 32 H 3.131700 4.459515 5.220737 6.635533 7.641399 33 H 1.081064 2.859773 3.596364 4.874736 5.922529 34 H 4.400242 2.662679 1.923721 2.474487 3.070474 35 H 4.910276 2.737409 2.169004 1.093445 2.154471 36 H 8.131204 5.747404 5.877619 4.951778 5.672074 37 H 8.621470 6.564171 6.821404 6.313044 7.047309 38 H 10.098394 8.352942 8.558050 8.275870 8.864000 39 H 8.636514 7.297557 6.941248 7.075231 7.214639 40 H 6.860339 5.154897 4.628436 4.613573 4.790832 41 H 4.034909 3.827192 2.725649 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058329 43 H 5.021255 5.080635 4.701048 5.099615 5.348151 44 H 2.720714 1.091176 2.189482 2.813669 4.225347 45 H 3.300567 1.091317 2.177498 2.731686 4.177804 46 H 6.084859 4.226140 2.787408 2.170061 1.092424 47 H 6.849306 4.711356 3.515083 2.171647 1.093022 48 H 5.881817 4.241525 2.831124 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229694 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028861 2.502931 3.717873 1.403121 22 C 5.979322 4.406555 3.774474 2.452408 2.424849 23 C 6.327808 5.207078 4.270534 1.429168 2.801107 24 C 5.545173 4.944419 3.764593 2.452725 2.425171 25 C 4.161566 3.763956 2.486814 3.718794 1.402516 26 C 3.865323 6.248103 5.757347 10.294216 6.764966 27 C 4.872625 7.237428 6.552719 10.525257 7.368943 28 C 6.127441 8.530596 7.905708 11.859853 8.748799 29 C 6.579267 8.992414 8.554669 12.912224 9.548910 30 C 5.875054 8.223342 7.968246 12.734353 9.098614 31 C 4.533756 6.861603 6.616149 11.494367 7.770744 32 H 6.769884 7.943548 7.060165 8.909942 7.156951 33 H 5.732495 7.626424 7.224895 11.301396 8.089872 34 H 2.428736 4.179004 3.163877 7.102974 3.776771 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607544 2.940496 37 H 4.829150 2.741837 2.729838 4.583251 2.163218 38 H 6.866759 5.069758 4.648399 2.674964 3.408138 39 H 6.187181 5.883426 4.634025 2.675917 3.408513 40 H 3.783602 4.034806 2.687432 4.592983 2.152348 41 H 4.888940 7.132970 6.272425 9.759363 6.901866 42 H 7.643446 10.059091 9.631006 13.929500 10.619067 43 H 6.521049 8.785495 8.671495 13.629900 9.876668 44 H 3.382586 5.142249 5.011098 9.887911 6.132712 45 H 2.554874 3.925582 3.539285 8.134954 4.485698 46 H 2.767096 4.797422 4.188652 8.574363 5.084857 47 H 2.690679 4.482435 4.395246 9.434617 5.581533 48 H 3.436327 5.707081 5.403612 10.242131 6.526652 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037990 9.079489 9.034269 7.925761 6.715122 27 C 8.701203 9.609090 9.364009 8.142013 7.057347 28 C 10.084486 10.992469 10.722791 9.478720 8.418528 29 C 10.848518 11.856177 11.712668 10.522993 9.381398 30 C 10.332879 11.440580 11.459999 10.364865 9.134198 31 C 8.979188 10.110779 10.191786 9.149186 7.886805 32 H 7.930545 8.381537 8.115169 7.353413 6.843937 33 H 9.104127 10.069944 10.132502 9.232186 8.174483 34 H 5.107199 6.002225 5.849502 4.732837 3.539575 35 H 6.804348 8.074400 8.403555 7.546453 6.171343 36 H 2.932302 4.252802 5.275583 5.288415 4.291448 37 H 1.085056 2.133025 3.389824 3.875076 3.404019 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874285 3.395077 2.142937 1.084191 41 H 8.251580 9.044846 8.668641 7.394889 6.411528 42 H 11.925682 12.922283 12.749786 11.539448 10.419781 43 H 11.064780 12.224679 12.326942 11.277451 10.014088 44 H 7.097162 8.255963 8.569516 7.792953 6.556484 45 H 5.425936 6.527286 6.827127 6.108582 4.918132 46 H 6.441715 7.429038 7.308080 6.150799 4.920373 47 H 6.779228 7.935567 8.090665 7.125528 5.813429 48 H 7.832417 8.935361 8.935476 7.822506 6.540308 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635141 5.625546 6.449286 7.212601 7.220834 33 H 3.166497 3.691071 4.104819 4.099202 3.622105 34 H 3.196111 3.611469 4.996547 5.879390 5.636070 35 H 2.765453 4.043296 5.001401 5.058812 4.105752 36 H 7.302282 8.313669 9.601723 10.033006 9.219306 37 H 8.341442 9.145981 10.516496 11.166998 10.526896 38 H 10.057734 10.632951 12.018647 12.853040 12.391337 39 H 8.148530 8.179901 9.462111 10.598661 10.582447 40 H 5.896241 6.121900 7.460181 8.471832 8.316572 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993500 4.933703 4.991267 4.056318 45 H 3.462845 4.491216 5.717421 6.141687 5.436736 46 H 3.324168 3.653800 4.733140 5.437928 5.221195 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666552 3.192119 3.927100 4.233658 3.844957 31 32 33 34 35 31 C 0.000000 32 H 6.481647 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026397 4.977370 0.000000 35 H 2.834331 7.123835 4.781304 3.478079 0.000000 36 H 7.859557 8.747113 8.548846 5.221553 5.207273 37 H 9.149642 8.385465 9.278727 5.635441 6.817825 38 H 11.045384 9.135744 10.909074 7.025653 8.942892 39 H 9.444232 7.408515 9.509083 5.021451 8.084460 40 H 7.128784 6.481549 7.589381 2.755703 5.630274 41 H 3.369568 5.286245 4.249581 3.171776 4.523268 42 H 3.390737 7.995253 4.866344 6.933454 6.065731 43 H 2.136404 8.009639 4.124302 6.557336 4.577998 44 H 2.810312 5.155506 2.679638 3.643638 2.559922 45 H 4.108172 4.599318 3.788104 2.557235 3.021677 46 H 4.247588 7.421943 6.262570 2.649820 3.062937 47 H 4.427275 8.598621 6.839961 3.879410 2.513091 48 H 3.063722 7.888856 5.746289 3.745136 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312683 0.000000 38 H 4.712656 2.456982 0.000000 39 H 6.302373 4.959814 4.306164 0.000000 40 H 4.763444 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807116 10.090425 7.331132 5.431326 42 H 11.095781 12.250090 13.924501 11.573591 9.489907 43 H 9.732357 11.175746 13.144294 11.547129 9.237958 44 H 6.033347 7.108758 9.063398 8.308029 6.114582 45 H 4.831122 5.527577 7.345612 6.680202 4.606891 46 H 5.808386 6.877573 8.454209 6.377325 4.041386 47 H 5.372552 6.965299 8.864665 7.544019 5.156717 48 H 6.703201 8.112410 9.924595 8.087604 5.702755 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478648 5.991550 4.535141 0.000000 45 H 4.566947 7.200987 6.087941 1.772105 0.000000 46 H 3.494728 6.392319 6.055872 4.767122 4.408841 47 H 4.896414 6.871726 5.983258 4.908316 4.823646 48 H 3.556899 5.129992 4.541121 4.415244 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722142 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2186846731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3297 3014. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000044 0.000000298 0.000000293 2 9 0.000000379 0.000000874 0.000000484 3 9 -0.000000071 0.000000577 -0.000000015 4 8 -0.000000005 -0.000000029 -0.000000166 5 7 0.000000409 -0.000000130 0.000000746 6 7 0.000000361 -0.000000300 0.000000235 7 7 0.000001023 -0.000000168 0.000000575 8 7 -0.000000053 -0.000000006 -0.000000221 9 7 -0.000000437 -0.000001800 -0.000000960 10 6 0.000000490 -0.000000629 0.000000421 11 6 0.000000375 -0.000000294 0.000000590 12 6 0.000000638 0.000000222 0.000000251 13 6 0.000000059 0.000000445 0.000000179 14 6 -0.000000035 0.000000307 0.000000009 15 6 -0.000000485 0.000000771 -0.000000144 16 6 -0.000000265 0.000000288 0.000000054 17 6 -0.000000098 0.000000122 -0.000000257 18 6 -0.000000189 -0.000000291 0.000000001 19 6 -0.000000458 -0.000001466 -0.000000880 20 6 -0.000000218 -0.000000470 -0.000000553 21 6 -0.000000188 -0.000000769 -0.000000375 22 6 -0.000000162 -0.000001087 -0.000000521 23 6 -0.000000238 -0.000001254 -0.000000572 24 6 -0.000000420 -0.000000965 -0.000000612 25 6 -0.000000355 -0.000000580 -0.000000541 26 6 0.000000116 0.000000495 0.000000082 27 6 -0.000000029 0.000000410 0.000000121 28 6 -0.000000206 0.000000748 0.000000143 29 6 0.000000175 0.000000927 0.000000316 30 6 0.000000129 0.000001018 0.000000633 31 6 0.000000004 0.000000896 0.000000316 32 1 0.000000675 -0.000000780 0.000000412 33 1 0.000000639 0.000000360 0.000000656 34 1 -0.000000167 -0.000000105 0.000000042 35 1 0.000000086 0.000000790 0.000000223 36 1 -0.000000120 -0.000000052 -0.000000107 37 1 -0.000000050 -0.000000695 -0.000000223 38 1 -0.000000185 -0.000001231 -0.000000526 39 1 -0.000000485 -0.000001058 -0.000000794 40 1 -0.000000348 -0.000000524 -0.000000485 41 1 -0.000000192 0.000000262 -0.000000032 42 1 0.000000072 0.000001134 0.000000389 43 1 0.000000262 0.000001275 0.000000608 44 1 0.000000462 0.000000334 0.000000594 45 1 0.000000313 0.000000035 0.000000280 46 1 -0.000000426 0.000000491 -0.000000295 47 1 -0.000000456 0.000000773 -0.000000246 48 1 -0.000000371 0.000000832 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000064 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= -1.46D-11 DEPred=-2.64D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00206 0.00257 0.00307 0.00401 0.00495 Eigenvalues --- 0.00803 0.00944 0.01260 0.01448 0.01632 Eigenvalues --- 0.01798 0.01924 0.02039 0.02068 0.02068 Eigenvalues --- 0.02129 0.02140 0.02155 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02258 0.02287 0.02298 0.02424 Eigenvalues --- 0.02470 0.02495 0.03101 0.04596 0.04665 Eigenvalues --- 0.04852 0.05104 0.05484 0.05568 0.05577 Eigenvalues --- 0.05787 0.06065 0.06202 0.06638 0.07259 Eigenvalues --- 0.07381 0.08450 0.08608 0.09912 0.12603 Eigenvalues --- 0.15172 0.15508 0.15802 0.15917 0.15951 Eigenvalues --- 0.15995 0.16001 0.16001 0.16007 0.16020 Eigenvalues --- 0.16024 0.16151 0.16203 0.16983 0.18552 Eigenvalues --- 0.19062 0.19261 0.20858 0.22006 0.22064 Eigenvalues --- 0.22199 0.22790 0.23039 0.23377 0.23754 Eigenvalues --- 0.23976 0.24491 0.24696 0.24846 0.24983 Eigenvalues --- 0.25082 0.25137 0.25801 0.26342 0.26463 Eigenvalues --- 0.27292 0.28637 0.29440 0.29765 0.31026 Eigenvalues --- 0.32213 0.33658 0.34432 0.34473 0.34521 Eigenvalues --- 0.34584 0.34687 0.34802 0.35144 0.35361 Eigenvalues --- 0.35416 0.35440 0.35476 0.35493 0.35615 Eigenvalues --- 0.35705 0.35975 0.36003 0.36429 0.37116 Eigenvalues --- 0.39557 0.40598 0.41316 0.42090 0.42368 Eigenvalues --- 0.42868 0.44116 0.45346 0.45642 0.46599 Eigenvalues --- 0.46806 0.46898 0.47170 0.47537 0.47704 Eigenvalues --- 0.47956 0.48783 0.49144 0.50878 0.51545 Eigenvalues --- 0.52460 0.53727 0.54071 0.56147 0.59255 Eigenvalues --- 0.64722 0.67421 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.11847108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06095030D-03 Quartic linear search produced a step of -0.32349. Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 -0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 -0.00000 0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 -0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 -0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 0.00000 2.93702 R19 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R21 2.95966 0.00000 -0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84269 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 -0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 -0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 -0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 0.00000 2.65151 R34 2.65037 -0.00000 -0.00000 0.00000 -0.00000 2.65037 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 -0.00000 0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 -0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R50 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 -0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25832 A6 1.78748 0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 -0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 -0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 -0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 -0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 -0.00000 0.00000 0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 0.00000 1.89815 A17 1.85821 -0.00000 -0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 0.00000 -0.00000 0.00000 0.00000 1.91195 A20 1.89502 -0.00000 -0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 -0.00000 0.00000 0.00000 1.91774 A22 1.92583 -0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 -0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 -0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 -0.00000 0.00000 0.00000 1.89022 A33 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 -0.00000 0.00000 0.00000 1.89634 A37 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A38 1.88921 -0.00000 -0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 -0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 -0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 -0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 -0.00000 0.00000 2.24895 A45 1.98955 -0.00000 -0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 -0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 -0.00000 0.00000 2.09855 A53 2.07554 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 0.00000 2.09581 A59 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 -0.00000 -0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 0.00000 2.04176 A69 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 -0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 -0.00000 0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 -0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 -0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 -0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 -0.00000 0.00000 0.00000 3.14231 D1 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D2 3.11684 -0.00000 -0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 -0.00000 0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 -0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 -0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92842 0.00000 -0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D9 3.11557 -0.00000 -0.00000 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-3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.592437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978182 6.697037 2 9 0 -1.998396 10.815032 2.790371 3 9 0 2.386546 9.352731 -0.045689 4 8 0 1.084109 8.429512 4.475450 5 7 0 1.111874 11.211069 5.092798 6 7 0 2.119623 10.938336 5.949365 7 7 0 2.690742 12.639424 4.570850 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765254 4.201909 11.975030 10 6 0 3.039173 11.819624 5.596125 11 6 0 1.470150 12.222820 4.280617 12 6 0 -0.110306 10.438747 5.112237 13 6 0 -0.053781 9.196366 4.180118 14 6 0 -1.351944 8.342812 4.378001 15 6 0 -1.367094 7.117274 3.454777 16 6 0 -1.474112 7.894575 5.808751 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031230 7.771735 19 6 0 2.981012 4.684183 11.264260 20 6 0 0.124250 6.435520 8.682215 21 6 0 -0.110069 6.365502 10.063860 22 6 0 0.820345 5.789981 10.913499 23 6 0 2.016636 5.276164 10.391301 24 6 0 2.266322 5.347842 9.013786 25 6 0 1.326185 5.922753 8.172833 26 6 0 0.068959 9.647074 2.728425 27 6 0 1.185579 9.288439 1.971348 28 6 0 1.298765 9.714401 0.656574 29 6 0 0.333110 10.497243 0.042744 30 6 0 -0.785510 10.862265 0.785315 31 6 0 -0.896471 10.436318 2.099192 32 1 0 3.993491 11.875814 6.102672 33 1 0 0.819188 12.621173 3.514939 34 1 0 0.904852 7.986686 5.328333 35 1 0 -2.211276 8.976481 4.142130 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020112 6.779563 10.485431 38 1 0 0.631362 5.743202 11.980539 39 1 0 3.191567 4.950827 8.609999 40 1 0 1.514920 5.971647 7.106316 41 1 0 1.959757 8.677239 2.417924 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573377 11.472711 0.357954 44 1 0 -0.940704 11.088939 4.832320 45 1 0 -0.255084 10.114671 6.144219 46 1 0 -0.485806 6.497246 3.634461 47 1 0 -2.261060 6.515247 3.636674 48 1 0 -1.369375 7.424933 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889960 5.610904 2.849377 0.000000 6 N 5.931016 5.191582 6.206936 3.088513 1.350426 7 N 7.631352 5.337277 5.675149 4.507076 2.192135 8 N 2.556133 5.270495 7.409146 2.763987 4.380985 9 N 9.349677 12.700827 13.150266 9.016921 10.175160 10 C 7.212571 5.853081 6.192055 4.070755 2.082825 11 C 6.597603 4.029083 5.272012 3.817876 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848417 3.008378 5.879224 2.439543 3.848146 15 C 3.715824 3.809644 5.598245 2.961780 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266034 17 C 1.714858 6.343725 9.527855 4.980217 5.923942 18 C 2.543405 6.357607 8.778619 4.076002 5.343200 19 C 8.189468 11.583980 12.250047 7.982084 9.175013 20 C 3.983144 7.641961 9.476519 4.753336 6.055179 21 C 4.699787 8.733139 10.833263 6.075896 7.048696 22 C 6.074300 9.958997 11.629702 6.963129 7.959506 23 C 6.765144 10.226127 11.210976 6.768346 8.007236 24 C 6.297208 9.317128 9.905941 5.611667 7.147330 25 C 4.981841 7.997382 8.968456 4.473598 6.123628 26 C 5.266992 2.375272 3.626783 2.359043 3.020598 27 C 6.424787 3.624773 2.348380 2.649261 3.666795 28 C 7.594935 4.078694 1.344339 4.034952 4.685618 29 C 7.842457 3.617508 2.352515 4.948575 5.159366 30 C 6.929462 2.343837 3.609875 4.799048 4.719760 31 C 5.609122 1.354765 4.068523 3.687353 3.687189 32 H 7.998011 6.928152 6.837438 4.794722 3.124972 33 H 6.782677 3.424313 5.081082 4.308456 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239595 35 H 2.844741 2.291907 6.230518 3.357058 4.115881 36 H 2.449029 7.254358 10.607632 6.044064 6.847544 37 H 4.424023 8.743912 11.363582 6.577989 7.298226 38 H 6.770951 10.821195 12.678309 7.984209 8.807351 39 H 7.122505 9.756673 9.744011 5.799752 7.475724 40 H 4.925968 7.377611 7.958808 3.626038 5.627455 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596948 5.992849 6.128859 43 H 7.371084 2.555354 4.509793 5.768628 5.449566 44 H 4.153621 2.315878 6.154671 3.361514 2.072641 45 H 3.494985 3.844208 6.773014 2.723598 2.043563 46 H 4.209506 4.652277 5.472449 2.627840 5.186468 47 H 3.464363 4.390145 6.573534 3.944377 5.962191 48 H 4.611219 3.469288 4.882161 3.363068 5.263914 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438610 0.000000 9 N 9.186740 11.276884 7.632928 0.000000 10 C 1.321749 1.358184 5.740548 9.962289 0.000000 11 C 2.203732 1.321983 5.672344 11.349295 2.086854 12 C 2.433713 3.603048 3.376434 10.050674 3.472778 13 C 3.299754 4.420376 2.971711 10.014504 4.295686 14 C 4.610608 5.902658 2.477976 10.052246 5.731837 15 C 5.742881 6.943039 3.172541 10.365089 6.790630 16 C 4.711601 6.433662 1.304840 8.894366 5.985062 17 C 6.028387 8.039322 2.306679 7.760709 7.344415 18 C 5.242654 7.370889 1.378628 6.862795 6.549253 19 C 8.252547 10.400569 6.487082 1.163107 9.112939 20 C 5.632525 7.872651 2.462875 5.393381 6.856334 21 C 6.543042 8.796578 3.732597 4.832374 7.721776 22 C 7.268858 9.520632 4.877818 3.510173 8.339919 23 C 7.197332 9.410083 5.090055 2.592275 8.176562 24 C 6.376976 8.549092 4.252048 3.511257 7.359461 25 C 5.543412 7.742736 2.871083 4.833950 6.659342 26 C 4.030762 4.384341 4.428572 11.349543 4.665389 27 C 4.406724 4.500225 5.184424 11.515259 4.793925 28 C 5.494130 5.080838 6.533952 12.828819 5.644479 29 C 6.186628 5.536345 7.209795 13.920858 6.317556 30 C 5.925623 5.438098 6.691542 13.794185 6.220019 31 C 4.916572 4.881687 5.366661 12.575044 5.443471 32 H 2.100892 2.150984 6.359933 9.665687 1.081882 33 H 3.232569 2.148952 6.167533 12.293756 3.146768 34 H 3.251705 5.040947 1.913832 8.166090 4.395276 35 H 5.086419 6.134390 3.322203 10.948506 6.145306 36 H 6.897812 8.927704 3.350617 7.717063 8.197405 37 H 6.908634 9.115409 4.073359 5.635861 8.110815 38 H 8.098111 10.329686 5.836081 3.492406 9.136805 39 H 6.639149 8.699429 4.891987 3.494772 7.502468 40 H 5.135387 7.229827 2.524962 5.648040 6.229194 41 H 4.196331 4.568188 4.926724 10.706385 4.597900 42 H 7.135003 6.263840 8.282895 14.922186 7.144145 43 H 6.722179 6.106753 7.453147 14.707889 6.988162 44 H 3.261299 3.957243 4.088084 10.981600 4.117854 45 H 2.521036 4.186617 2.766222 9.226171 3.749587 46 H 5.645380 6.978082 2.990736 9.638734 6.678421 47 H 6.640982 7.930862 3.470233 10.544960 7.750376 48 H 6.088560 6.954195 4.179701 11.327546 6.994549 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389969 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899031 3.919039 2.563891 1.534443 0.000000 16 C 5.453217 2.969496 2.522785 1.504290 2.481298 17 C 7.213435 4.789385 4.818322 3.915602 4.672959 18 C 6.677301 4.387639 4.271199 3.671004 4.347085 19 C 10.386771 8.973218 8.930556 8.920798 9.263583 20 C 7.394482 5.368947 5.284207 4.933880 5.478595 21 C 8.381596 6.411700 6.529577 6.146625 6.769434 22 C 9.262763 7.492114 7.596444 7.344965 7.885374 23 C 9.267963 7.684053 7.631081 7.543967 7.934399 24 C 8.384635 6.840158 6.599876 6.599409 6.872785 25 C 7.406815 5.641361 5.344401 5.237348 5.562435 26 C 3.317696 2.518222 1.524997 2.537945 2.998287 27 C 3.744903 3.587159 2.534395 3.622874 3.664788 28 C 4.410808 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376786 4.399718 3.851667 4.424464 4.635647 31 C 3.681182 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220734 6.635531 7.641396 33 H 1.081064 2.859773 3.596365 4.874737 5.922529 34 H 4.400239 2.662676 1.923720 2.474487 3.070477 35 H 4.910275 2.737408 2.169004 1.093445 2.154471 36 H 8.131218 5.747416 5.877623 4.951777 5.672068 37 H 8.621494 6.564190 6.821415 6.313047 7.047307 38 H 10.098406 8.352951 8.558056 8.275872 8.864001 39 H 8.636475 7.297532 6.941234 7.075229 7.214652 40 H 6.860302 5.154871 4.628420 4.613571 4.790846 41 H 4.034909 3.827191 2.725648 3.862785 3.817918 42 H 5.547688 6.137419 5.438167 6.176641 6.058327 43 H 5.021256 5.080636 4.701049 5.099615 5.348149 44 H 2.720713 1.091176 2.189482 2.813670 4.225347 45 H 3.300566 1.091317 2.177498 2.731687 4.177805 46 H 6.084856 4.226139 2.787406 2.170060 1.092424 47 H 6.849305 4.711356 3.515083 2.171648 1.093022 48 H 5.881816 4.241524 2.831124 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859850 8.748798 29 C 6.579268 8.992416 8.554670 12.912221 9.548910 30 C 5.875055 8.223345 7.968248 12.734350 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770743 32 H 6.769884 7.943559 7.060166 8.909919 7.156946 33 H 5.732497 7.626434 7.224898 11.301383 8.089869 34 H 2.428736 4.179005 3.163876 7.102971 3.776769 35 H 2.119329 4.264048 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741834 2.729838 4.583250 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783602 4.034809 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619066 43 H 6.521050 8.785499 8.671496 13.629896 9.876667 44 H 3.382588 5.142260 5.011100 9.887902 6.132710 45 H 2.554877 3.925594 3.539288 8.134945 4.485696 46 H 2.767095 4.797418 4.188653 8.574372 5.084861 47 H 2.690679 4.482428 4.395246 9.434627 5.581536 48 H 3.436327 5.707077 5.403613 10.242138 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034267 7.925753 6.715114 27 C 8.701208 9.609093 9.364007 8.142005 7.057339 28 C 10.084491 10.992473 10.722789 9.478713 8.418521 29 C 10.848523 11.856181 11.712667 10.522986 9.381391 30 C 10.332884 11.440583 11.459997 10.364858 9.134192 31 C 8.979193 10.110782 10.191784 9.149178 7.886798 32 H 7.930558 8.381543 8.115151 7.353375 6.843904 33 H 9.104136 10.069948 10.132492 9.232164 8.174463 34 H 5.107202 6.002227 5.849499 4.732828 3.539565 35 H 6.804349 8.074400 8.403554 7.546452 6.171341 36 H 2.932301 4.252802 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668639 7.394881 6.411519 42 H 11.925687 12.922287 12.749784 11.539441 10.419775 43 H 11.064784 12.224682 12.326940 11.277444 10.014081 44 H 7.097170 8.255967 8.569509 7.792937 6.556469 45 H 5.425945 6.527290 6.827120 6.108564 4.918115 46 H 6.441716 7.429041 7.308088 6.150811 4.920384 47 H 6.779226 7.935568 8.090674 7.125542 5.813443 48 H 7.832418 8.935363 8.935482 7.822515 6.540315 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635138 5.625542 6.449282 7.212598 7.220833 33 H 3.166499 3.691074 4.104822 4.099206 3.622108 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001401 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341453 9.145991 10.516506 11.167008 10.526906 38 H 10.057740 10.632957 12.018654 12.853047 12.391343 39 H 8.148517 8.179888 9.462099 10.598649 10.582435 40 H 5.896228 6.121885 7.460168 8.471820 8.316561 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993500 4.933703 4.991267 4.056318 45 H 3.462846 4.491216 5.717421 6.141688 5.436737 46 H 3.324165 3.653797 4.733137 5.437924 5.221191 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192117 3.927099 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481646 0.000000 33 H 3.117919 4.162705 0.000000 34 H 4.435405 5.026391 4.977369 0.000000 35 H 2.834331 7.123833 4.781304 3.478078 0.000000 36 H 7.859562 8.747129 8.548859 5.221554 5.207274 37 H 9.149653 8.385497 9.278749 5.635449 6.817829 38 H 11.045389 9.135763 10.909085 7.025657 8.942893 39 H 9.444219 7.408456 9.509050 5.021438 8.084458 40 H 7.128772 6.481497 7.589350 2.755683 5.630272 41 H 3.369568 5.286240 4.249583 3.171777 4.523268 42 H 3.390737 7.995250 4.866347 6.933455 6.065732 43 H 2.136404 8.009638 4.124305 6.557336 4.577998 44 H 2.810313 5.155506 2.679636 3.643636 2.559921 45 H 4.108172 4.599319 3.788103 2.557233 3.021676 46 H 4.247585 7.421937 6.262569 2.649823 3.062937 47 H 4.427273 8.598618 6.839962 3.879413 2.513093 48 H 3.063720 7.888852 5.746289 3.745140 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312677 0.000000 38 H 4.712654 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807125 10.090432 7.331118 5.431310 42 H 11.095783 12.250099 13.924508 11.573579 9.489896 43 H 9.732361 11.175756 13.144300 11.547117 9.237947 44 H 6.033359 7.108776 9.063406 8.308005 6.114559 45 H 4.831136 5.527597 7.345621 6.680176 4.606864 46 H 5.808380 6.877571 8.454210 6.377340 4.041403 47 H 5.372543 6.965292 8.864663 7.544038 5.156738 48 H 6.703196 8.112408 9.924596 8.087616 5.702766 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991550 4.535141 0.000000 45 H 4.566947 7.200988 6.087942 1.772104 0.000000 46 H 3.494725 6.392316 6.055869 4.767121 4.408841 47 H 4.896412 6.871724 5.983256 4.908316 4.823648 48 H 3.556898 5.129990 4.541119 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2187696117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2640 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000034 0.000000375 0.000000039 2 9 0.000000282 0.000000905 0.000000538 3 9 -0.000000149 0.000000598 0.000000036 4 8 -0.000000062 0.000000033 -0.000000044 5 7 0.000000507 0.000000095 0.000000414 6 7 0.000000481 -0.000000415 0.000000359 7 7 0.000000621 -0.000000236 0.000000516 8 7 -0.000000177 -0.000000075 -0.000000122 9 7 -0.000000436 -0.000001805 -0.000000948 10 6 0.000000640 -0.000000610 0.000000552 11 6 0.000000613 -0.000000090 0.000000522 12 6 0.000000319 0.000000099 0.000000334 13 6 0.000000037 0.000000316 0.000000101 14 6 -0.000000076 0.000000513 0.000000059 15 6 -0.000000385 0.000000654 -0.000000163 16 6 -0.000000152 0.000000277 -0.000000030 17 6 -0.000000014 0.000000042 -0.000000054 18 6 -0.000000106 -0.000000220 -0.000000194 19 6 -0.000000345 -0.000001548 -0.000000779 20 6 -0.000000219 -0.000000507 -0.000000390 21 6 -0.000000155 -0.000000792 -0.000000395 22 6 -0.000000268 -0.000001013 -0.000000496 23 6 -0.000000343 -0.000001181 -0.000000705 24 6 -0.000000403 -0.000000992 -0.000000726 25 6 -0.000000347 -0.000000592 -0.000000480 26 6 0.000000055 0.000000520 0.000000214 27 6 -0.000000080 0.000000469 0.000000113 28 6 -0.000000030 0.000000668 0.000000158 29 6 0.000000069 0.000000960 0.000000345 30 6 0.000000165 0.000001042 0.000000479 31 6 0.000000190 0.000000814 0.000000437 32 1 0.000000684 -0.000000783 0.000000405 33 1 0.000000688 0.000000247 0.000000744 34 1 -0.000000086 -0.000000063 -0.000000143 35 1 0.000000028 0.000000724 0.000000241 36 1 -0.000000095 -0.000000037 -0.000000075 37 1 -0.000000052 -0.000000649 -0.000000230 38 1 -0.000000155 -0.000001216 -0.000000504 39 1 -0.000000486 -0.000001094 -0.000000792 40 1 -0.000000380 -0.000000526 -0.000000515 41 1 -0.000000135 0.000000240 -0.000000064 42 1 0.000000070 0.000001126 0.000000398 43 1 0.000000269 0.000001262 0.000000624 44 1 0.000000460 0.000000370 0.000000547 45 1 0.000000326 -0.000000053 0.000000305 46 1 -0.000000485 0.000000485 -0.000000327 47 1 -0.000000473 0.000000804 -0.000000206 48 1 -0.000000378 0.000000858 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 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= -8.19D-12 DEPred=-1.59D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00214 0.00261 0.00301 0.00398 0.00458 Eigenvalues --- 0.00810 0.00947 0.01271 0.01437 0.01634 Eigenvalues --- 0.01797 0.01924 0.02041 0.02068 0.02071 Eigenvalues --- 0.02128 0.02141 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02257 0.02287 0.02298 0.02424 Eigenvalues --- 0.02471 0.02496 0.03105 0.04603 0.04672 Eigenvalues --- 0.04877 0.05108 0.05482 0.05567 0.05583 Eigenvalues --- 0.05733 0.06077 0.06200 0.06634 0.07259 Eigenvalues --- 0.07392 0.08446 0.08620 0.09931 0.12606 Eigenvalues --- 0.15176 0.15510 0.15816 0.15928 0.15951 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16019 Eigenvalues --- 0.16025 0.16154 0.16189 0.16956 0.18560 Eigenvalues --- 0.19128 0.19262 0.20945 0.22001 0.22085 Eigenvalues --- 0.22343 0.22837 0.23047 0.23368 0.23751 Eigenvalues --- 0.23979 0.24564 0.24705 0.24850 0.24984 Eigenvalues --- 0.25083 0.25141 0.25793 0.26422 0.26481 Eigenvalues --- 0.27283 0.28649 0.29438 0.29800 0.31003 Eigenvalues --- 0.32239 0.33649 0.34444 0.34489 0.34527 Eigenvalues --- 0.34617 0.34697 0.34802 0.35160 0.35362 Eigenvalues --- 0.35417 0.35440 0.35476 0.35494 0.35618 Eigenvalues --- 0.35711 0.35970 0.36001 0.36439 0.37190 Eigenvalues --- 0.39573 0.40628 0.41403 0.42164 0.42368 Eigenvalues --- 0.42896 0.44144 0.45362 0.45732 0.46612 Eigenvalues --- 0.46805 0.46906 0.47226 0.47532 0.47674 Eigenvalues --- 0.47953 0.48765 0.49228 0.51003 0.51578 Eigenvalues --- 0.52611 0.53729 0.54090 0.56099 0.59265 Eigenvalues --- 0.64754 0.67474 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.75876834D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13542245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25832 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 -0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 -0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 -0.00000 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0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.024084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978186 6.697039 2 9 0 -1.998398 10.815031 2.790369 3 9 0 2.386542 9.352728 -0.045691 4 8 0 1.084107 8.429514 4.475450 5 7 0 1.111876 11.211066 5.092799 6 7 0 2.119614 10.938338 5.949381 7 7 0 2.690758 12.639406 4.570852 8 7 0 -0.488453 7.380322 6.491850 9 7 0 3.765258 4.201912 11.975028 10 6 0 3.039173 11.819616 5.596141 11 6 0 1.470167 12.222805 4.280611 12 6 0 -0.110308 10.438750 5.112234 13 6 0 -0.053783 9.196368 4.180117 14 6 0 -1.351946 8.342815 4.378002 15 6 0 -1.367099 7.117276 3.454778 16 6 0 -1.474113 7.894578 5.808752 17 6 0 -2.183378 7.277745 8.053092 18 6 0 -0.863481 7.031233 7.771735 19 6 0 2.981016 4.684186 11.264258 20 6 0 0.124251 6.435523 8.682215 21 6 0 -0.110076 6.365486 10.063857 22 6 0 0.820339 5.789966 10.913496 23 6 0 2.016639 5.276167 10.391300 24 6 0 2.266332 5.347863 9.013787 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333106 10.497240 0.042741 30 6 0 -0.785514 10.862263 0.785312 31 6 0 -0.896474 10.436317 2.099190 32 1 0 3.993485 11.875808 6.102698 33 1 0 0.819216 12.621153 3.514921 34 1 0 0.904851 7.986689 5.328333 35 1 0 -2.211278 8.976484 4.142132 36 1 0 -2.733575 7.069896 8.959582 37 1 0 -1.020126 6.779531 10.485428 38 1 0 0.631350 5.743172 11.980534 39 1 0 3.191584 4.950862 8.610001 40 1 0 1.514936 5.971681 7.106319 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455431 10.811356 -0.987685 43 1 0 -1.573381 11.472708 0.357951 44 1 0 -0.940702 11.088945 4.832313 45 1 0 -0.255090 10.114675 6.144216 46 1 0 -0.485810 6.497249 3.634459 47 1 0 -2.261064 6.515249 3.636677 48 1 0 -1.369383 7.424935 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889965 5.610907 2.849373 0.000000 6 N 5.931005 5.191588 6.206956 3.088518 1.350426 7 N 7.631350 5.337288 5.675146 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700828 13.150264 9.016921 10.175154 10 C 7.212562 5.853091 6.192071 4.070753 2.082826 11 C 6.597606 4.029093 5.271999 3.817861 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809642 5.598245 2.961782 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357608 8.778619 4.076002 5.343196 19 C 8.189468 11.583981 12.250046 7.982084 9.175007 20 C 3.983144 7.641962 9.476518 4.753336 6.055174 21 C 4.699787 8.733146 10.833267 6.075902 7.048704 22 C 6.074299 9.959003 11.629705 6.963134 7.959512 23 C 6.765144 10.226128 11.210975 6.768345 8.007230 24 C 6.297209 9.317123 9.905934 5.611661 7.147312 25 C 4.981842 7.997377 8.968449 4.473590 6.123609 26 C 5.266992 2.375272 3.626783 2.359043 3.020601 27 C 6.424786 3.624773 2.348380 2.649261 3.666798 28 C 7.594935 4.078694 1.344339 4.034951 4.685622 29 C 7.842457 3.617508 2.352515 4.948575 5.159372 30 C 6.929462 2.343837 3.609875 4.799048 4.719767 31 C 5.609122 1.354765 4.068523 3.687353 3.687194 32 H 7.997999 6.928162 6.837463 4.794722 3.124972 33 H 6.782685 3.424324 5.081050 4.308436 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847538 37 H 4.424022 8.743924 11.363591 6.578000 7.298245 38 H 6.770950 10.821204 12.678316 7.984217 8.807364 39 H 7.122506 9.756665 9.743999 5.799741 7.475698 40 H 4.925970 7.377600 7.958796 3.626022 5.627422 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128864 43 H 7.371085 2.555355 4.509793 5.768628 5.449573 44 H 4.153627 2.315877 6.154667 3.361514 2.072641 45 H 3.494981 3.844205 6.773015 2.723600 2.043562 46 H 4.209507 4.652275 5.472446 2.627842 5.186466 47 H 3.464362 4.390143 6.573535 3.944378 5.962190 48 H 4.611218 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186729 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962270 0.000000 11 C 2.203732 1.321983 5.672338 11.349283 2.086855 12 C 2.433712 3.603048 3.376435 10.050677 3.472778 13 C 3.299759 4.420372 2.971712 10.014505 4.295688 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742885 6.943036 3.172542 10.365090 6.790631 16 C 4.711595 6.433657 1.304840 8.894366 5.985055 17 C 6.028373 8.039316 2.306679 7.760710 7.344402 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252536 10.400551 6.487083 1.163107 9.112919 20 C 5.632513 7.872638 2.462875 5.393382 6.856318 21 C 6.543042 8.796581 3.732599 4.832374 7.721774 22 C 7.268857 9.520631 4.877819 3.510173 8.339914 23 C 7.197321 9.410066 5.090055 2.592275 8.176543 24 C 6.376952 8.549059 4.252046 3.511258 7.359428 25 C 5.543387 7.742703 2.871080 4.833950 6.659309 26 C 4.030774 4.384341 4.428572 11.349544 4.665399 27 C 4.406741 4.500222 5.184423 11.515258 4.793937 28 C 5.494148 5.080838 6.533952 12.828818 5.644495 29 C 6.186645 5.536351 7.209795 13.920858 6.317573 30 C 5.925636 5.438108 6.691542 13.794185 6.220035 31 C 4.916583 4.881695 5.366661 12.575044 5.443483 32 H 2.100892 2.150984 6.359922 9.665662 1.081882 33 H 3.232569 2.148952 6.167529 12.293746 3.146768 34 H 3.251704 5.040934 1.913832 8.166090 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897796 8.927697 3.350617 7.717064 8.197389 37 H 6.908644 9.115426 4.073363 5.635861 8.110826 38 H 8.098116 10.329694 5.836083 3.492406 9.136808 39 H 6.639118 8.699383 4.891985 3.494772 7.502424 40 H 5.135350 7.229780 2.524958 5.648040 6.229149 41 H 4.196347 4.568178 4.926723 10.706384 4.597909 42 H 7.135020 6.263848 8.282895 14.922186 7.144164 43 H 6.722191 6.106767 7.453148 14.707890 6.988178 44 H 3.261297 3.957246 4.088090 10.981605 4.117854 45 H 2.521032 4.186617 2.766224 9.226177 3.749584 46 H 5.645385 6.978074 2.990738 9.638737 6.678421 47 H 6.640983 7.930859 3.470233 10.544960 7.750376 48 H 6.088568 6.954194 4.179702 11.327548 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672960 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386760 8.973221 8.930557 8.920799 9.263585 20 C 7.394475 5.368949 5.284208 4.933880 5.478596 21 C 8.381605 6.411712 6.529583 6.146627 6.769433 22 C 9.262768 7.492125 7.596450 7.344967 7.885373 23 C 9.267953 7.684055 7.631082 7.543968 7.934400 24 C 8.384609 6.840151 6.599871 6.599408 6.872789 25 C 7.406790 5.641352 5.344394 5.237346 5.562439 26 C 3.317691 2.518222 1.524997 2.537945 2.998286 27 C 3.744891 3.587159 2.534395 3.622874 3.664788 28 C 4.410798 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459515 5.220737 6.635530 7.641398 33 H 1.081064 2.859774 3.596354 4.874734 5.922520 34 H 4.400225 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621517 6.564211 6.821427 6.313051 7.047304 38 H 10.098420 8.352967 8.558065 8.275875 8.863999 39 H 8.636438 7.297519 6.941225 7.075226 7.214656 40 H 6.860262 5.154852 4.628406 4.613568 4.790853 41 H 4.034892 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176641 6.058326 43 H 5.021263 5.080635 4.701048 5.099615 5.348147 44 H 2.720718 1.091176 2.189483 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177803 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748798 29 C 6.579268 8.992416 8.554670 12.912221 9.548910 30 C 5.875055 8.223345 7.968248 12.734350 9.098614 31 C 4.533757 6.861607 6.616151 11.494364 7.770744 32 H 6.769877 7.943542 7.060150 8.909895 7.156926 33 H 5.732498 7.626439 7.224898 11.301374 8.089866 34 H 2.428736 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629897 9.876668 44 H 3.382594 5.142266 5.011107 9.887908 6.132716 45 H 2.554875 3.925592 3.539290 8.134951 4.485700 46 H 2.767096 4.797419 4.188655 8.574375 5.084863 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079498 9.034267 7.925748 6.715108 27 C 8.701213 9.609098 9.364007 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478707 8.418514 29 C 10.848528 11.856185 11.712666 10.522980 9.381385 30 C 10.332890 11.440588 11.459997 10.364852 9.134186 31 C 8.979199 10.110787 10.191784 9.149173 7.886792 32 H 7.930551 8.381533 8.115127 7.353337 6.843867 33 H 9.104148 10.069957 10.132484 9.232141 8.174440 34 H 5.107208 6.002231 5.849499 4.732823 3.539558 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252800 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394874 6.411512 42 H 11.925692 12.922291 12.749784 11.539435 10.419769 43 H 11.064791 12.224687 12.326940 11.277439 10.014076 44 H 7.097187 8.255981 8.569515 7.792934 6.556464 45 H 5.425959 6.527303 6.827125 6.108560 4.918108 46 H 6.441716 7.429041 7.308091 6.150817 4.920390 47 H 6.779220 7.935564 8.090673 7.125547 5.813448 48 H 7.832418 8.935363 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635151 5.625559 6.449304 7.212621 7.220852 33 H 3.166483 3.691047 4.104795 4.099187 3.622101 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148507 8.179877 9.462088 10.598639 10.582425 40 H 5.896215 6.121872 7.460155 8.471809 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056314 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653795 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481660 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435404 5.026385 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859561 8.747108 8.548866 5.221554 5.207273 37 H 9.149664 8.385502 9.278776 5.635459 6.817833 38 H 11.045398 9.135761 10.909103 7.025664 8.942896 39 H 9.444210 7.408407 9.509014 5.021428 8.084454 40 H 7.128760 6.481449 7.589312 2.755667 5.630268 41 H 3.369568 5.286255 4.249553 3.171777 4.523268 42 H 3.390737 7.995275 4.866329 6.933455 6.065733 43 H 2.136404 8.009657 4.124306 6.557336 4.577999 44 H 2.810310 5.155505 2.679644 3.643637 2.559923 45 H 4.108170 4.599316 3.788107 2.557235 3.021670 46 H 4.247583 7.421940 6.262554 2.649827 3.062937 47 H 4.427273 8.598618 6.839957 3.879414 2.513094 48 H 3.063718 7.888861 5.746279 3.745143 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331107 5.431296 42 H 11.095783 12.250110 13.924516 11.573569 9.489885 43 H 9.732361 11.175768 13.144309 11.547108 9.237937 44 H 6.033365 7.108802 9.063426 8.307995 6.114545 45 H 4.831133 5.527620 7.345640 6.680167 4.606847 46 H 5.808383 6.877569 8.454209 6.377347 4.041413 47 H 5.372543 6.965283 8.864655 7.544046 5.156749 48 H 6.703196 8.112407 9.924595 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087939 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767123 4.408842 47 H 4.896413 6.871725 5.983256 4.908319 4.823645 48 H 3.556901 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189917880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000381 0.000000137 2 9 0.000000260 0.000000915 0.000000533 3 9 -0.000000167 0.000000600 0.000000049 4 8 -0.000000077 0.000000058 -0.000000092 5 7 0.000000470 -0.000000207 0.000000515 6 7 0.000000417 -0.000000392 0.000000276 7 7 0.000000795 -0.000000243 0.000000615 8 7 -0.000000114 -0.000000053 -0.000000104 9 7 -0.000000491 -0.000001761 -0.000000999 10 6 0.000000591 -0.000000524 0.000000383 11 6 0.000000649 -0.000000009 0.000000668 12 6 0.000000382 0.000000180 0.000000356 13 6 0.000000100 0.000000295 0.000000204 14 6 -0.000000105 0.000000451 0.000000021 15 6 -0.000000377 0.000000684 -0.000000161 16 6 -0.000000045 0.000000294 0.000000031 17 6 -0.000000088 0.000000012 -0.000000087 18 6 -0.000000212 -0.000000151 -0.000000284 19 6 -0.000000219 -0.000001637 -0.000000673 20 6 -0.000000221 -0.000000540 -0.000000336 21 6 -0.000000167 -0.000000722 -0.000000374 22 6 -0.000000280 -0.000001031 -0.000000479 23 6 -0.000000403 -0.000001146 -0.000000710 24 6 -0.000000377 -0.000000982 -0.000000771 25 6 -0.000000337 -0.000000666 -0.000000541 26 6 0.000000054 0.000000525 0.000000241 27 6 0.000000011 0.000000445 0.000000037 28 6 -0.000000050 0.000000691 0.000000133 29 6 0.000000065 0.000000956 0.000000378 30 6 0.000000204 0.000001034 0.000000456 31 6 0.000000126 0.000000874 0.000000351 32 1 0.000000652 -0.000000796 0.000000380 33 1 0.000000623 0.000000276 0.000000672 34 1 -0.000000135 -0.000000094 -0.000000108 35 1 0.000000001 0.000000726 0.000000215 36 1 -0.000000057 -0.000000051 -0.000000125 37 1 -0.000000031 -0.000000644 -0.000000237 38 1 -0.000000145 -0.000001216 -0.000000489 39 1 -0.000000469 -0.000001104 -0.000000783 40 1 -0.000000386 -0.000000514 -0.000000508 41 1 -0.000000139 0.000000232 -0.000000053 42 1 0.000000070 0.000001119 0.000000410 43 1 0.000000271 0.000001257 0.000000637 44 1 0.000000420 0.000000339 0.000000527 45 1 0.000000329 -0.000000003 0.000000317 46 1 -0.000000462 0.000000473 -0.000000308 47 1 -0.000000475 0.000000804 -0.000000211 48 1 -0.000000375 0.000000864 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000529 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 0.000000025 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= -5.73D-11 DEPred=-4.02D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00210 0.00260 0.00301 0.00397 0.00464 Eigenvalues --- 0.00813 0.00946 0.01276 0.01440 0.01634 Eigenvalues --- 0.01798 0.01925 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02141 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02257 0.02287 0.02299 0.02424 Eigenvalues --- 0.02471 0.02496 0.03108 0.04596 0.04669 Eigenvalues --- 0.04872 0.05107 0.05481 0.05569 0.05582 Eigenvalues --- 0.05729 0.06085 0.06196 0.06630 0.07262 Eigenvalues --- 0.07387 0.08449 0.08635 0.09925 0.12607 Eigenvalues --- 0.15188 0.15519 0.15837 0.15925 0.15951 Eigenvalues --- 0.15995 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16023 0.16155 0.16192 0.16969 0.18587 Eigenvalues --- 0.19157 0.19258 0.20912 0.22013 0.22087 Eigenvalues --- 0.22366 0.22800 0.23041 0.23375 0.23759 Eigenvalues --- 0.23982 0.24538 0.24703 0.24849 0.24985 Eigenvalues --- 0.25084 0.25136 0.25795 0.26390 0.26497 Eigenvalues --- 0.27288 0.28649 0.29436 0.29856 0.31016 Eigenvalues --- 0.32229 0.33678 0.34446 0.34496 0.34528 Eigenvalues --- 0.34626 0.34701 0.34802 0.35149 0.35360 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35707 0.35976 0.36001 0.36443 0.37200 Eigenvalues --- 0.39667 0.40679 0.41409 0.42194 0.42368 Eigenvalues --- 0.42874 0.44211 0.45357 0.45617 0.46598 Eigenvalues --- 0.46805 0.46905 0.47239 0.47537 0.47674 Eigenvalues --- 0.47958 0.48770 0.49249 0.50999 0.51594 Eigenvalues --- 0.52563 0.53745 0.54078 0.56125 0.59233 Eigenvalues --- 0.64779 0.67486 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.35404586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09776936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 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2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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-0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.018679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978180 6.697037 2 9 0 -1.998397 10.815033 2.790371 3 9 0 2.386542 9.352730 -0.045691 4 8 0 1.084107 8.429511 4.475448 5 7 0 1.111876 11.211064 5.092800 6 7 0 2.119620 10.938331 5.949374 7 7 0 2.690754 12.639409 4.570854 8 7 0 -0.488454 7.380320 6.491850 9 7 0 3.765259 4.201919 11.975031 10 6 0 3.039176 11.819613 5.596134 11 6 0 1.470162 12.222809 4.280616 12 6 0 -0.110306 10.438746 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863483 7.031230 7.771734 19 6 0 2.981016 4.684191 11.264260 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789974 10.913497 23 6 0 2.016638 5.276170 10.391302 24 6 0 2.266330 5.347859 9.013788 25 6 0 1.326192 5.922769 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185576 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862266 0.785314 31 6 0 -0.896473 10.436319 2.099192 32 1 0 3.993491 11.875802 6.102686 33 1 0 0.819205 12.621161 3.514933 34 1 0 0.904851 7.986686 5.328331 35 1 0 -2.211278 8.976483 4.142131 36 1 0 -2.733576 7.069890 8.959579 37 1 0 -1.020122 6.779542 10.485428 38 1 0 0.631354 5.743186 11.980536 39 1 0 3.191580 4.950855 8.610002 40 1 0 1.514932 5.971670 7.106318 41 1 0 1.959754 8.677237 2.417922 42 1 0 0.455433 10.811361 -0.987683 43 1 0 -1.573378 11.472713 0.357954 44 1 0 -0.940702 11.088941 4.832318 45 1 0 -0.255087 10.114670 6.144218 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369383 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889963 5.610906 2.849374 0.000000 6 N 5.931011 5.191586 6.206946 3.088515 1.350426 7 N 7.631352 5.337284 5.675147 4.507068 2.192135 8 N 2.556133 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150265 9.016921 10.175149 10 C 7.212567 5.853087 6.192062 4.070752 2.082825 11 C 6.597606 4.029089 5.272006 3.817867 1.345972 12 C 4.088569 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809644 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343195 19 C 8.189469 11.583980 12.250047 7.982083 9.175003 20 C 3.983144 7.641961 9.476519 4.753336 6.055172 21 C 4.699787 8.733143 10.833266 6.075900 7.048698 22 C 6.074299 9.959000 11.629704 6.963132 7.959506 23 C 6.765144 10.226126 11.210976 6.768345 8.007227 24 C 6.297209 9.317124 9.905937 5.611662 7.147313 25 C 4.981842 7.997378 8.968452 4.473592 6.123611 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948575 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609123 1.354765 4.068523 3.687353 3.687192 32 H 7.998005 6.928158 6.837450 4.794720 3.124972 33 H 6.782683 3.424320 5.081066 4.308445 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239591 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363588 6.577996 7.298236 38 H 6.770950 10.821200 12.678314 7.984214 8.807355 39 H 7.122506 9.756667 9.744004 5.799744 7.475701 40 H 4.925970 7.377604 7.958800 3.626027 5.627429 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504995 2.596948 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768628 5.449570 44 H 4.153626 2.315878 6.154669 3.361514 2.072641 45 H 3.494984 3.844207 6.773015 2.723599 2.043562 46 H 4.209506 4.652276 5.472446 2.627841 5.186466 47 H 3.464361 4.390145 6.573535 3.944377 5.962190 48 H 4.611217 3.469287 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438603 0.000000 9 N 9.186725 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962268 0.000000 11 C 2.203732 1.321983 5.672339 11.349281 2.086854 12 C 2.433712 3.603048 3.376433 10.050671 3.472778 13 C 3.299756 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172543 10.365093 6.790630 16 C 4.711597 6.433659 1.304840 8.894367 5.985057 17 C 6.028378 8.039318 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862796 6.549243 19 C 8.252532 10.400550 6.487083 1.163107 9.112919 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543039 8.796577 3.732598 4.832375 7.721772 22 C 7.268853 9.520627 4.877819 3.510173 8.339912 23 C 7.197318 9.410066 5.090055 2.592275 8.176543 24 C 6.376953 8.549064 4.252047 3.511258 7.359432 25 C 5.543390 7.742710 2.871081 4.833950 6.659314 26 C 4.030768 4.384341 4.428572 11.349543 4.665394 27 C 4.406732 4.500223 5.184424 11.515258 4.793930 28 C 5.494139 5.080838 6.533952 12.828818 5.644487 29 C 6.186637 5.536348 7.209795 13.920858 6.317564 30 C 5.925630 5.438104 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359924 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040938 1.913832 8.166090 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145305 36 H 6.897803 8.927699 3.350617 7.717064 8.197396 37 H 6.908639 9.115418 4.073362 5.635861 8.110821 38 H 8.098110 10.329687 5.836083 3.492406 9.136803 39 H 6.639120 8.699392 4.891986 3.494772 7.502431 40 H 5.135356 7.229791 2.524959 5.648040 6.229158 41 H 4.196339 4.568182 4.926723 10.706384 4.597903 42 H 7.135012 6.263844 8.282896 14.922186 7.144155 43 H 6.722185 6.106761 7.453148 14.707889 6.988171 44 H 3.261298 3.957245 4.088085 10.981598 4.117854 45 H 2.521034 4.186617 2.766220 9.226169 3.749586 46 H 5.645381 6.978076 2.990739 9.638741 6.678419 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088564 6.954195 4.179703 11.327551 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481299 17 C 7.213434 4.789385 4.818322 3.915602 4.672960 18 C 6.677297 4.387638 4.271199 3.671004 4.347086 19 C 10.386758 8.973215 8.930555 8.920799 9.263588 20 C 7.394474 5.368945 5.284207 4.933881 5.478597 21 C 8.381598 6.411705 6.529580 6.146626 6.769435 22 C 9.262761 7.492117 7.596447 7.344967 7.885375 23 C 9.267951 7.684050 7.631081 7.543968 7.934402 24 C 8.384613 6.840149 6.599871 6.599409 6.872791 25 C 7.406794 5.641351 5.344395 5.237347 5.562440 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728963 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424465 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922525 34 H 4.400230 2.662676 1.923720 2.474488 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621506 6.564201 6.821422 6.313049 7.047306 38 H 10.098410 8.352958 8.558061 8.275874 8.864002 39 H 8.636445 7.297519 6.941227 7.075228 7.214658 40 H 6.860272 5.154855 4.628410 4.613570 4.790853 41 H 4.034900 3.827191 2.725648 3.862785 3.817918 42 H 5.547687 6.137419 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701049 5.099616 5.348149 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084850 4.226138 2.787406 2.170060 1.092424 47 H 6.849304 4.711356 3.515084 2.171648 1.093022 48 H 5.881815 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424850 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425172 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859850 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769879 7.943549 7.060154 8.909895 7.156929 33 H 5.732497 7.626436 7.224896 11.301372 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829153 2.741832 2.729838 4.583251 2.163219 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759360 6.901864 42 H 7.643448 10.059094 9.631007 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876667 44 H 3.382591 5.142263 5.011102 9.887901 6.132711 45 H 2.554875 3.925592 3.539287 8.134943 4.485695 46 H 2.767097 4.797420 4.188656 8.574379 5.084865 47 H 2.690678 4.482427 4.395246 9.434630 5.581537 48 H 3.436327 5.707077 5.403615 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034266 7.925749 6.715110 27 C 8.701211 9.609096 9.364007 8.142001 7.057334 28 C 10.084494 10.992476 10.722789 9.478709 8.418517 29 C 10.848526 11.856183 11.712666 10.522982 9.381387 30 C 10.332887 11.440586 11.459996 10.364854 9.134188 31 C 8.979196 10.110784 10.191783 9.149174 7.886794 32 H 7.930551 8.381532 8.115128 7.353341 6.843873 33 H 9.104140 10.069949 10.132482 9.232145 8.174445 34 H 5.107206 6.002230 5.849499 4.732824 3.539559 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288421 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251587 9.044852 8.668638 7.394876 6.411514 42 H 11.925690 12.922289 12.749784 11.539437 10.419771 43 H 11.064788 12.224684 12.326939 11.277440 10.014078 44 H 7.097177 8.255972 8.569508 7.792930 6.556462 45 H 5.425951 6.527294 6.827118 6.108556 4.918106 46 H 6.441719 7.429045 7.308094 6.150819 4.920392 47 H 6.779223 7.935567 8.090676 7.125548 5.813449 48 H 7.832420 8.935366 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635144 5.625549 6.449293 7.212610 7.220842 33 H 3.166492 3.691061 4.104809 4.099198 3.622105 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341460 9.145997 10.516512 11.167014 10.526913 38 H 10.057745 10.632962 12.018658 12.853051 12.391347 39 H 8.148510 8.179880 9.462092 10.598642 10.582428 40 H 5.896219 6.121876 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933701 4.991265 4.056317 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026385 4.977360 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747117 8.548862 5.221554 5.207273 37 H 9.149660 8.385500 9.278763 5.635456 6.817831 38 H 11.045394 9.135758 10.909092 7.025662 8.942894 39 H 9.444213 7.408413 9.509022 5.021431 8.084456 40 H 7.128764 6.481458 7.589323 2.755671 5.630270 41 H 3.369568 5.286246 4.249568 3.171776 4.523268 42 H 3.390737 7.995262 4.866339 6.933455 6.065733 43 H 2.136404 8.009648 4.124307 6.557336 4.578000 44 H 2.810312 5.155506 2.679641 3.643636 2.559922 45 H 4.108171 4.599317 3.788105 2.557233 3.021672 46 H 4.247584 7.421936 6.262561 2.649826 3.062937 47 H 4.427275 8.598617 6.839960 3.879414 2.513094 48 H 3.063720 7.888856 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807132 10.090436 7.331111 5.431300 42 H 11.095783 12.250106 13.924513 11.573573 9.489889 43 H 9.732362 11.175763 13.144305 11.547111 9.237941 44 H 6.033362 7.108789 9.063415 8.307994 6.114546 45 H 4.831134 5.527609 7.345629 6.680164 4.606848 46 H 5.808383 6.877572 8.454213 6.377350 4.041414 47 H 5.372542 6.965286 8.864660 7.544047 5.156748 48 H 6.703195 8.112408 9.924598 8.087623 5.702773 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494723 6.392314 6.055867 4.767122 4.408841 47 H 4.896413 6.871726 5.983258 4.908318 4.823645 48 H 3.556901 5.129990 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189840249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000008 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000405 0.000000028 2 9 0.000000310 0.000000896 0.000000535 3 9 -0.000000121 0.000000593 0.000000009 4 8 -0.000000085 0.000000016 -0.000000039 5 7 0.000000520 -0.000000013 0.000000429 6 7 0.000000477 -0.000000381 0.000000326 7 7 0.000000717 -0.000000283 0.000000582 8 7 -0.000000241 0.000000019 -0.000000215 9 7 -0.000000429 -0.000001809 -0.000000943 10 6 0.000000642 -0.000000575 0.000000508 11 6 0.000000538 -0.000000038 0.000000550 12 6 0.000000320 0.000000139 0.000000371 13 6 0.000000031 0.000000319 0.000000068 14 6 -0.000000102 0.000000516 0.000000092 15 6 -0.000000365 0.000000679 -0.000000153 16 6 -0.000000077 0.000000264 -0.000000052 17 6 -0.000000108 0.000000012 -0.000000052 18 6 -0.000000071 -0.000000230 -0.000000163 19 6 -0.000000493 -0.000001455 -0.000000914 20 6 -0.000000190 -0.000000542 -0.000000344 21 6 -0.000000125 -0.000000748 -0.000000372 22 6 -0.000000159 -0.000001088 -0.000000538 23 6 -0.000000309 -0.000001204 -0.000000659 24 6 -0.000000402 -0.000000987 -0.000000603 25 6 -0.000000345 -0.000000659 -0.000000487 26 6 0.000000059 0.000000543 0.000000175 27 6 -0.000000130 0.000000485 0.000000155 28 6 -0.000000034 0.000000644 0.000000207 29 6 0.000000072 0.000000980 0.000000310 30 6 0.000000140 0.000001047 0.000000509 31 6 0.000000225 0.000000759 0.000000482 32 1 0.000000659 -0.000000783 0.000000399 33 1 0.000000674 0.000000250 0.000000707 34 1 -0.000000082 -0.000000081 -0.000000128 35 1 0.000000024 0.000000697 0.000000222 36 1 -0.000000097 -0.000000061 -0.000000054 37 1 -0.000000064 -0.000000650 -0.000000231 38 1 -0.000000164 -0.000001223 -0.000000524 39 1 -0.000000499 -0.000001077 -0.000000790 40 1 -0.000000377 -0.000000505 -0.000000523 41 1 -0.000000142 0.000000249 -0.000000078 42 1 0.000000072 0.000001129 0.000000382 43 1 0.000000260 0.000001269 0.000000618 44 1 0.000000461 0.000000354 0.000000527 45 1 0.000000337 -0.000000010 0.000000303 46 1 -0.000000491 0.000000481 -0.000000322 47 1 -0.000000470 0.000000804 -0.000000217 48 1 -0.000000372 0.000000854 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000528 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 0.000000026 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= 9.09D-12 DEPred=-1.02D-12 R=-8.93D+00 Trust test=-8.93D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00209 0.00258 0.00304 0.00400 0.00471 Eigenvalues --- 0.00808 0.00945 0.01269 0.01440 0.01633 Eigenvalues --- 0.01797 0.01923 0.02040 0.02068 0.02072 Eigenvalues --- 0.02128 0.02140 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02257 0.02288 0.02299 0.02424 Eigenvalues --- 0.02471 0.02496 0.03102 0.04604 0.04671 Eigenvalues --- 0.04863 0.05108 0.05484 0.05570 0.05581 Eigenvalues --- 0.05749 0.06067 0.06190 0.06633 0.07261 Eigenvalues --- 0.07387 0.08448 0.08625 0.09929 0.12615 Eigenvalues --- 0.15188 0.15524 0.15821 0.15923 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16020 Eigenvalues --- 0.16022 0.16154 0.16192 0.16966 0.18561 Eigenvalues --- 0.19096 0.19262 0.20914 0.22010 0.22094 Eigenvalues --- 0.22288 0.22817 0.23041 0.23375 0.23751 Eigenvalues --- 0.23983 0.24517 0.24698 0.24849 0.24980 Eigenvalues --- 0.25084 0.25140 0.25796 0.26385 0.26486 Eigenvalues --- 0.27284 0.28651 0.29437 0.29810 0.31013 Eigenvalues --- 0.32255 0.33657 0.34445 0.34492 0.34524 Eigenvalues --- 0.34602 0.34700 0.34802 0.35164 0.35363 Eigenvalues --- 0.35417 0.35441 0.35477 0.35494 0.35618 Eigenvalues --- 0.35709 0.35972 0.36005 0.36437 0.37186 Eigenvalues --- 0.39605 0.40662 0.41378 0.42134 0.42367 Eigenvalues --- 0.42895 0.44117 0.45358 0.45762 0.46623 Eigenvalues --- 0.46810 0.46905 0.47210 0.47532 0.47673 Eigenvalues --- 0.47950 0.48733 0.49223 0.51008 0.51558 Eigenvalues --- 0.52560 0.53731 0.54081 0.56117 0.59263 Eigenvalues --- 0.64847 0.67437 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.94905669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09045097D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 -0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 -0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93101 -0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 -0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 -0.00000 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.530343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978183 6.697039 2 9 0 -1.998398 10.815034 2.790370 3 9 0 2.386537 9.352724 -0.045694 4 8 0 1.084106 8.429514 4.475449 5 7 0 1.111879 11.211064 5.092800 6 7 0 2.119614 10.938335 5.949385 7 7 0 2.690768 12.639396 4.570851 8 7 0 -0.488454 7.380325 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819609 5.596144 11 6 0 1.470176 12.222798 4.280608 12 6 0 -0.110306 10.438751 5.112233 13 6 0 -0.053784 9.196368 4.180117 14 6 0 -1.351948 8.342817 4.378003 15 6 0 -1.367103 7.117279 3.454779 16 6 0 -1.474114 7.894579 5.808753 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031233 7.771735 19 6 0 2.981018 4.684192 11.264259 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110083 6.365473 10.063856 22 6 0 0.820333 5.789954 10.913495 23 6 0 2.016640 5.276171 10.391301 24 6 0 2.266340 5.347881 9.013790 25 6 0 1.326202 5.922790 8.172837 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185573 9.288436 1.971344 28 6 0 1.298758 9.714397 0.656570 29 6 0 0.333104 10.497239 0.042740 30 6 0 -0.785515 10.862264 0.785312 31 6 0 -0.896475 10.436319 2.099190 32 1 0 3.993488 11.875799 6.102703 33 1 0 0.819228 12.621145 3.514915 34 1 0 0.904850 7.986690 5.328332 35 1 0 -2.211279 8.976487 4.142134 36 1 0 -2.733577 7.069891 8.959580 37 1 0 -1.020139 6.779505 10.485425 38 1 0 0.631338 5.743150 11.980532 39 1 0 3.191598 4.950892 8.610006 40 1 0 1.514949 5.971707 7.106323 41 1 0 1.959751 8.677235 2.417920 42 1 0 0.455428 10.811355 -0.987686 43 1 0 -1.573382 11.472711 0.357952 44 1 0 -0.940699 11.088948 4.832312 45 1 0 -0.255090 10.114677 6.144215 46 1 0 -0.485814 6.497250 3.634458 47 1 0 -2.261068 6.515252 3.636679 48 1 0 -1.369388 7.424938 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246413 4.794724 0.000000 5 N 5.444969 3.889967 5.610909 2.849371 0.000000 6 N 5.931006 5.191589 6.206962 3.088519 1.350426 7 N 7.631354 5.337292 5.675144 4.507058 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380979 9 N 9.349678 12.700828 13.150264 9.016921 10.175148 10 C 7.212565 5.853093 6.192075 4.070750 2.082826 11 C 6.597611 4.029096 5.271995 3.817856 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343728 9.527854 4.980217 5.923941 18 C 2.543405 6.357609 8.778619 4.076002 5.343196 19 C 8.189469 11.583981 12.250046 7.982084 9.175002 20 C 3.983144 7.641963 9.476518 4.753336 6.055172 21 C 4.699786 8.733151 10.833272 6.075907 7.048712 22 C 6.074299 9.959007 11.629709 6.963138 7.959517 23 C 6.765145 10.226128 11.210975 6.768345 8.007226 24 C 6.297210 9.317119 9.905930 5.611656 7.147298 25 C 4.981843 7.997373 8.968445 4.473584 6.123594 26 C 5.266993 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842458 3.617508 2.352515 4.948575 5.159373 30 C 6.929464 2.343837 3.609875 4.799048 4.719768 31 C 5.609124 1.354765 4.068523 3.687353 3.687196 32 H 7.998000 6.928165 6.837469 4.794721 3.124972 33 H 6.782693 3.424327 5.081040 4.308429 2.136281 34 H 4.104963 4.782220 5.739478 0.977566 3.239587 35 H 2.844741 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424021 8.743933 11.363598 6.578008 7.298262 38 H 6.770950 10.821210 12.678322 7.984223 8.807375 39 H 7.122507 9.756658 9.743992 5.799732 7.475675 40 H 4.925972 7.377593 7.958787 3.626009 5.627398 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128866 43 H 7.371086 2.555355 4.509793 5.768628 5.449575 44 H 4.153634 2.315876 6.154667 3.361514 2.072641 45 H 3.494985 3.844203 6.773016 2.723601 2.043562 46 H 4.209504 4.652274 5.472444 2.627842 5.186465 47 H 3.464358 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363073 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444741 6.438596 0.000000 9 N 9.186721 11.276853 7.632928 0.000000 10 C 1.321749 1.358184 5.740533 9.962258 0.000000 11 C 2.203732 1.321983 5.672335 11.349275 2.086855 12 C 2.433712 3.603048 3.376435 10.050675 3.472778 13 C 3.299760 4.420371 2.971712 10.014504 4.295688 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943034 3.172543 10.365094 6.790631 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028373 8.039319 2.306679 7.760710 7.344403 18 C 5.242640 7.370879 1.378628 6.862796 6.549237 19 C 8.252528 10.400540 6.487083 1.163107 9.112908 20 C 5.632509 7.872634 2.462875 5.393382 6.856312 21 C 6.543049 8.796589 3.732600 4.832374 7.721780 22 C 7.268861 9.520636 4.877820 3.510173 8.339918 23 C 7.197314 9.410057 5.090056 2.592275 8.176533 24 C 6.376934 8.549037 4.252046 3.511258 7.359406 25 C 5.543369 7.742683 2.871080 4.833950 6.659287 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500220 5.184423 11.515258 4.793939 28 C 5.494153 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920858 6.317578 30 C 5.925640 5.438111 6.691542 13.794185 6.220039 31 C 4.916586 4.881698 5.366661 12.575044 5.443486 32 H 2.100892 2.150984 6.359916 9.665647 1.081882 33 H 3.232569 2.148952 6.167527 12.293739 3.146768 34 H 3.251702 5.040928 1.913831 8.166090 4.395264 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897797 8.927701 3.350617 7.717065 8.197391 37 H 6.908660 9.115445 4.073365 5.635861 8.110843 38 H 8.098126 10.329706 5.836085 3.492406 9.136819 39 H 6.639091 8.699350 4.891984 3.494772 7.502391 40 H 5.135321 7.229747 2.524956 5.648040 6.229115 41 H 4.196352 4.568174 4.926723 10.706384 4.597911 42 H 7.135026 6.263850 8.282896 14.922186 7.144169 43 H 6.722195 6.106771 7.453148 14.707889 6.988182 44 H 3.261296 3.957247 4.088090 10.981604 4.117854 45 H 2.521030 4.186617 2.766223 9.226176 3.749584 46 H 5.645385 6.978070 2.990740 9.638741 6.678419 47 H 6.640983 7.930857 3.470234 10.544963 7.750375 48 H 6.088570 6.954193 4.179704 11.327552 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899024 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789390 4.818323 3.915602 4.672958 18 C 6.677297 4.387642 4.271200 3.671005 4.347086 19 C 10.386752 8.973219 8.930556 8.920799 9.263588 20 C 7.394472 5.368950 5.284208 4.933881 5.478597 21 C 8.381613 6.411720 6.529588 6.146629 6.769433 22 C 9.262773 7.492131 7.596454 7.344969 7.885373 23 C 9.267946 7.684054 7.631082 7.543968 7.934402 24 C 8.384592 6.840143 6.599866 6.599407 6.872793 25 C 7.406773 5.641343 5.344389 5.237345 5.562443 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744887 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220738 6.635529 7.641398 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400220 2.662676 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131223 5.747421 5.877624 4.951777 5.672067 37 H 8.621535 6.564226 6.821436 6.313054 7.047302 38 H 10.098432 8.352977 8.558071 8.275877 8.863998 39 H 8.636412 7.297505 6.941217 7.075225 7.214662 40 H 6.860235 5.154836 4.628396 4.613566 4.790860 41 H 4.034886 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176641 6.058326 43 H 5.021265 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084842 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028857 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944423 3.764593 2.452725 2.425172 25 C 4.161565 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294213 6.764966 27 C 4.872625 7.237429 6.552720 10.525253 7.368943 28 C 6.127441 8.530597 7.905709 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223347 7.968249 12.734350 9.098615 31 C 4.533758 6.861608 6.616152 11.494364 7.770744 32 H 6.769874 7.943541 7.060146 8.909880 7.156919 33 H 5.732498 7.626445 7.224899 11.301368 8.089865 34 H 2.428735 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607549 2.940499 37 H 4.829156 2.741828 2.729839 4.583250 2.163219 38 H 6.866763 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883432 4.634025 2.675917 3.408514 40 H 3.783599 4.034815 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631008 13.929497 10.619067 43 H 6.521051 8.785501 8.671498 13.629897 9.876668 44 H 3.382597 5.142272 5.011110 9.887907 6.132718 45 H 2.554875 3.925596 3.539292 8.134950 4.485701 46 H 2.767097 4.797418 4.188656 8.574379 5.084865 47 H 2.690677 4.482424 4.395245 9.434629 5.581536 48 H 3.436327 5.707076 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038006 9.079501 9.034267 7.925743 6.715103 27 C 8.701218 9.609102 9.364007 8.141995 7.057327 28 C 10.084501 10.992481 10.722788 9.478703 8.418510 29 C 10.848533 11.856189 11.712666 10.522976 9.381381 30 C 10.332895 11.440592 11.459997 10.364849 9.134182 31 C 8.979204 10.110791 10.191784 9.149169 7.886788 32 H 7.930556 8.381535 8.115115 7.353311 6.843843 33 H 9.104158 10.069963 10.132479 9.232125 8.174425 34 H 5.107212 6.002235 5.849499 4.732818 3.539552 35 H 6.804352 8.074403 8.403555 7.546449 6.171338 36 H 2.932295 4.252798 5.275587 5.288424 4.291458 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251593 9.044858 8.668638 7.394869 6.411507 42 H 11.925697 12.922295 12.749784 11.539431 10.419765 43 H 11.064795 12.224691 12.326940 11.277435 10.014072 44 H 7.097196 8.255988 8.569515 7.792927 6.556458 45 H 5.425969 6.527311 6.827125 6.108553 4.918100 46 H 6.441716 7.429042 7.308095 6.150823 4.920396 47 H 6.779217 7.935562 8.090676 7.125553 5.813454 48 H 7.832418 8.935364 8.935487 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212627 7.220857 33 H 3.166478 3.691039 4.104786 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341473 9.146009 10.516523 11.167026 10.526925 38 H 10.057754 10.632971 12.018667 12.853061 12.391357 39 H 8.148500 8.179869 9.462080 10.598632 10.582418 40 H 5.896205 6.121862 7.460146 8.471800 8.316541 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324162 3.653793 4.733132 5.437919 5.221187 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026381 4.977348 0.000000 35 H 2.834332 7.123832 4.781309 3.478078 0.000000 36 H 7.859563 8.747108 8.548873 5.221554 5.207273 37 H 9.149673 8.385518 9.278796 5.635466 6.817836 38 H 11.045404 9.135771 10.909115 7.025670 8.942898 39 H 9.444203 7.408369 9.508989 5.021421 8.084453 40 H 7.128752 6.481413 7.589287 2.755654 5.630266 41 H 3.369568 5.286258 4.249543 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065733 43 H 2.136404 8.009662 4.124306 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643637 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021668 46 H 4.247581 7.421938 6.262548 2.649828 3.062936 47 H 4.427273 8.598617 6.839955 3.879415 2.513094 48 H 3.063718 7.888862 5.746275 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312660 0.000000 38 H 4.712647 2.456980 0.000000 39 H 6.302385 4.959814 4.306164 0.000000 40 H 4.763459 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807143 10.090445 7.331099 5.431285 42 H 11.095783 12.250118 13.924522 11.573562 9.489877 43 H 9.732363 11.175776 13.144315 11.547101 9.237930 44 H 6.033371 7.108818 9.063437 8.307983 6.114531 45 H 4.831138 5.527637 7.345651 6.680154 4.606831 46 H 5.808381 6.877567 8.454209 6.377355 4.041423 47 H 5.372538 6.965276 8.864651 7.544055 5.156760 48 H 6.703193 8.112406 9.924595 8.087626 5.702778 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908320 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190630123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000110 0.000000382 0.000000141 2 9 0.000000218 0.000000924 0.000000551 3 9 -0.000000195 0.000000609 0.000000067 4 8 -0.000000042 0.000000064 -0.000000142 5 7 0.000000428 -0.000000147 0.000000388 6 7 0.000000535 -0.000000449 0.000000404 7 7 0.000000668 -0.000000313 0.000000618 8 7 -0.000000101 -0.000000077 -0.000000107 9 7 -0.000000453 -0.000001785 -0.000000968 10 6 0.000000592 -0.000000489 0.000000352 11 6 0.000000751 0.000000107 0.000000652 12 6 0.000000327 0.000000103 0.000000356 13 6 0.000000103 0.000000311 0.000000214 14 6 -0.000000089 0.000000480 0.000000028 15 6 -0.000000357 0.000000658 -0.000000144 16 6 -0.000000048 0.000000262 0.000000027 17 6 -0.000000080 0.000000009 -0.000000111 18 6 -0.000000242 -0.000000135 -0.000000246 19 6 -0.000000412 -0.000001520 -0.000000841 20 6 -0.000000226 -0.000000532 -0.000000337 21 6 -0.000000162 -0.000000724 -0.000000343 22 6 -0.000000149 -0.000001081 -0.000000533 23 6 -0.000000343 -0.000001183 -0.000000642 24 6 -0.000000407 -0.000000994 -0.000000653 25 6 -0.000000284 -0.000000703 -0.000000530 26 6 0.000000045 0.000000528 0.000000303 27 6 0.000000064 0.000000433 -0.000000010 28 6 -0.000000062 0.000000705 0.000000115 29 6 0.000000065 0.000000952 0.000000404 30 6 0.000000249 0.000001025 0.000000401 31 6 0.000000110 0.000000905 0.000000319 32 1 0.000000649 -0.000000803 0.000000382 33 1 0.000000631 0.000000249 0.000000692 34 1 -0.000000140 -0.000000111 -0.000000068 35 1 -0.000000023 0.000000727 0.000000213 36 1 -0.000000038 -0.000000049 -0.000000124 37 1 -0.000000043 -0.000000624 -0.000000241 38 1 -0.000000157 -0.000001203 -0.000000514 39 1 -0.000000498 -0.000001095 -0.000000793 40 1 -0.000000398 -0.000000509 -0.000000532 41 1 -0.000000129 0.000000225 -0.000000046 42 1 0.000000067 0.000001111 0.000000432 43 1 0.000000273 0.000001249 0.000000649 44 1 0.000000412 0.000000356 0.000000495 45 1 0.000000326 -0.000000016 0.000000349 46 1 -0.000000469 0.000000477 -0.000000310 47 1 -0.000000484 0.000000810 -0.000000206 48 1 -0.000000373 0.000000877 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000529 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 0.000000028 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= 3.77D-11 DEPred=-3.53D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00213 0.00263 0.00300 0.00397 0.00459 Eigenvalues --- 0.00813 0.00946 0.01274 0.01438 0.01634 Eigenvalues --- 0.01797 0.01924 0.02042 0.02068 0.02072 Eigenvalues --- 0.02129 0.02141 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02257 0.02287 0.02299 0.02423 Eigenvalues --- 0.02470 0.02496 0.03108 0.04599 0.04670 Eigenvalues --- 0.04875 0.05108 0.05484 0.05569 0.05583 Eigenvalues --- 0.05731 0.06083 0.06194 0.06631 0.07259 Eigenvalues --- 0.07387 0.08451 0.08623 0.09923 0.12611 Eigenvalues --- 0.15181 0.15518 0.15828 0.15918 0.15952 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16024 0.16155 0.16187 0.16954 0.18573 Eigenvalues --- 0.19149 0.19253 0.20904 0.22007 0.22088 Eigenvalues --- 0.22337 0.22809 0.23040 0.23376 0.23759 Eigenvalues --- 0.23985 0.24553 0.24701 0.24851 0.24983 Eigenvalues --- 0.25084 0.25139 0.25795 0.26378 0.26511 Eigenvalues --- 0.27287 0.28659 0.29436 0.29792 0.31025 Eigenvalues --- 0.32249 0.33685 0.34445 0.34491 0.34528 Eigenvalues --- 0.34623 0.34705 0.34802 0.35159 0.35361 Eigenvalues --- 0.35417 0.35441 0.35478 0.35495 0.35618 Eigenvalues --- 0.35711 0.35977 0.36006 0.36444 0.37180 Eigenvalues --- 0.39567 0.40666 0.41404 0.42126 0.42366 Eigenvalues --- 0.42868 0.44246 0.45350 0.45674 0.46612 Eigenvalues --- 0.46806 0.46900 0.47268 0.47527 0.47680 Eigenvalues --- 0.47960 0.48772 0.49288 0.50996 0.51589 Eigenvalues --- 0.52631 0.53753 0.54082 0.56112 0.59234 Eigenvalues --- 0.64820 0.67509 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.96555106D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13282108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 -0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.841218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697038 2 9 0 -1.998397 10.815032 2.790370 3 9 0 2.386543 9.352730 -0.045690 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111875 11.211065 5.092800 6 7 0 2.119619 10.938333 5.949374 7 7 0 2.690752 12.639411 4.570853 8 7 0 -0.488454 7.380320 6.491850 9 7 0 3.765258 4.201915 11.975030 10 6 0 3.039174 11.819616 5.596134 11 6 0 1.470160 12.222810 4.280615 12 6 0 -0.110307 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474113 7.894575 5.808751 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684188 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110073 6.365493 10.063858 22 6 0 0.820342 5.789974 10.913497 23 6 0 2.016638 5.276168 10.391301 24 6 0 2.266329 5.347856 9.013787 25 6 0 1.326191 5.922766 8.172834 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298763 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436319 2.099191 32 1 0 3.993489 11.875805 6.102686 33 1 0 0.819204 12.621161 3.514932 34 1 0 0.904851 7.986686 5.328332 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733576 7.069892 8.959580 37 1 0 -1.020120 6.779545 10.485429 38 1 0 0.631355 5.743187 11.980536 39 1 0 3.191578 4.950850 8.610001 40 1 0 1.514930 5.971667 7.106318 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573378 11.472712 0.357953 44 1 0 -0.940703 11.088941 4.832317 45 1 0 -0.255087 10.114671 6.144218 46 1 0 -0.485809 6.497247 3.634457 47 1 0 -2.261063 6.515248 3.636675 48 1 0 -1.369382 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444966 3.889963 5.610906 2.849374 0.000000 6 N 5.931010 5.191586 6.206946 3.088515 1.350426 7 N 7.631351 5.337284 5.675146 4.507068 2.192134 8 N 2.556133 5.270496 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016921 10.175152 10 C 7.212566 5.853087 6.192062 4.070753 2.082825 11 C 6.597605 4.029089 5.272005 3.817868 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809644 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189468 11.583980 12.250046 7.982083 9.175006 20 C 3.983144 7.641962 9.476519 4.753336 6.055173 21 C 4.699787 8.733143 10.833266 6.075900 7.048698 22 C 6.074299 9.959000 11.629704 6.963131 7.959506 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297209 9.317125 9.905937 5.611663 7.147316 25 C 4.981842 7.997379 8.968452 4.473593 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649261 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685620 29 C 7.842458 3.617508 2.352515 4.948575 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609123 1.354766 4.068523 3.687353 3.687192 32 H 7.998005 6.928158 6.837449 4.794720 3.124972 33 H 6.782682 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847540 37 H 4.424022 8.743918 11.363587 6.577995 7.298235 38 H 6.770951 10.821200 12.678313 7.984214 8.807356 39 H 7.122505 9.756668 9.744004 5.799745 7.475705 40 H 4.925969 7.377605 7.958801 3.626028 5.627433 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504995 2.596947 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768628 5.449570 44 H 4.153625 2.315878 6.154669 3.361514 2.072641 45 H 3.494983 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186466 47 H 3.464362 4.390145 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962272 0.000000 11 C 2.203732 1.321983 5.672340 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299756 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365091 6.790630 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028378 8.039318 2.306679 7.760709 7.344407 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252535 10.400554 6.487082 1.163107 9.112922 20 C 5.632515 7.872641 2.462875 5.393382 6.856322 21 C 6.543040 8.796578 3.732598 4.832374 7.721772 22 C 7.268854 9.520628 4.877818 3.510173 8.339913 23 C 7.197321 9.410069 5.090055 2.592275 8.176547 24 C 6.376957 8.549069 4.252047 3.511258 7.359437 25 C 5.543394 7.742714 2.871081 4.833950 6.659319 26 C 4.030768 4.384341 4.428572 11.349543 4.665394 27 C 4.406732 4.500222 5.184424 11.515258 4.793930 28 C 5.494139 5.080837 6.533952 12.828818 5.644487 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665666 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040939 1.913832 8.166089 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927699 3.350617 7.717063 8.197395 37 H 6.908638 9.115417 4.073361 5.635861 8.110819 38 H 8.098111 10.329687 5.836082 3.492406 9.136803 39 H 6.639126 8.699398 4.891986 3.494772 7.502437 40 H 5.135362 7.229796 2.524959 5.648040 6.229164 41 H 4.196339 4.568182 4.926723 10.706384 4.597903 42 H 7.135012 6.263844 8.282896 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707889 6.988170 44 H 3.261298 3.957245 4.088086 10.981600 4.117854 45 H 2.521034 4.186617 2.766222 9.226171 3.749586 46 H 5.645382 6.978077 2.990739 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544962 7.750375 48 H 6.088564 6.954195 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504290 2.481299 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930555 8.920799 9.263586 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381599 6.411705 6.529580 6.146626 6.769435 22 C 9.262763 7.492118 7.596447 7.344966 7.885375 23 C 9.267953 7.684051 7.631081 7.543968 7.934401 24 C 8.384617 6.840151 6.599872 6.599408 6.872789 25 C 7.406797 5.641354 5.344396 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424465 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923720 2.474488 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621505 6.564200 6.821421 6.313049 7.047306 38 H 10.098411 8.352958 8.558060 8.275874 8.864001 39 H 8.636450 7.297522 6.941228 7.075228 7.214656 40 H 6.860276 5.154858 4.628411 4.613569 4.790851 41 H 4.034899 3.827191 2.725648 3.862785 3.817918 42 H 5.547687 6.137419 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701049 5.099616 5.348149 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552720 10.525253 7.368943 28 C 6.127442 8.530597 7.905708 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769879 7.943549 7.060155 8.909899 7.156931 33 H 5.732497 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583250 2.163219 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643448 10.059094 9.631007 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382591 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539288 8.134945 4.485696 46 H 2.767097 4.797420 4.188656 8.574377 5.084864 47 H 2.690678 4.482428 4.395246 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034266 7.925750 6.715110 27 C 8.701211 9.609096 9.364007 8.142001 7.057335 28 C 10.084494 10.992475 10.722788 9.478709 8.418517 29 C 10.848526 11.856183 11.712666 10.522982 9.381387 30 C 10.332887 11.440586 11.459996 10.364854 9.134188 31 C 8.979196 10.110784 10.191784 9.149175 7.886794 32 H 7.930551 8.381534 8.115132 7.353347 6.843878 33 H 9.104141 10.069950 10.132484 9.232148 8.174447 34 H 5.107206 6.002230 5.849499 4.732824 3.539560 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044852 8.668638 7.394877 6.411515 42 H 11.925690 12.922289 12.749783 11.539437 10.419771 43 H 11.064788 12.224684 12.326939 11.277440 10.014078 44 H 7.097177 8.255973 8.569510 7.792933 6.556464 45 H 5.425951 6.527295 6.827120 6.108559 4.918108 46 H 6.441718 7.429044 7.308092 6.150817 4.920390 47 H 6.779223 7.935567 8.090675 7.125546 5.813447 48 H 7.832419 8.935365 8.935485 7.822519 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341459 9.145996 10.516511 11.167013 10.526912 38 H 10.057744 10.632961 12.018657 12.853051 12.391347 39 H 8.148511 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121877 7.460161 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747116 8.548861 5.221554 5.207273 37 H 9.149659 8.385498 9.278762 5.635455 6.817831 38 H 11.045394 9.135758 10.909092 7.025661 8.942894 39 H 9.444214 7.408421 9.509026 5.021432 8.084456 40 H 7.128765 6.481465 7.589326 2.755673 5.630270 41 H 3.369568 5.286246 4.249567 3.171776 4.523268 42 H 3.390737 7.995262 4.866338 6.933455 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679641 3.643636 2.559922 45 H 4.108171 4.599318 3.788105 2.557234 3.021673 46 H 4.247584 7.421937 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063720 7.888856 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807131 10.090435 7.331111 5.431301 42 H 11.095783 12.250105 13.924512 11.573573 9.489889 43 H 9.732362 11.175763 13.144305 11.547111 9.237941 44 H 6.033361 7.108789 9.063415 8.307997 6.114549 45 H 4.831133 5.527608 7.345629 6.680168 4.606851 46 H 5.808383 6.877572 8.454212 6.377347 4.041411 47 H 5.372543 6.965287 8.864659 7.544044 5.156745 48 H 6.703196 8.112408 9.924597 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535140 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408841 47 H 4.896413 6.871726 5.983258 4.908318 4.823645 48 H 3.556901 5.129990 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189740537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1635 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3324 1952. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000030 0.000000390 0.000000050 2 9 0.000000341 0.000000889 0.000000520 3 9 -0.000000104 0.000000587 -0.000000000 4 8 -0.000000100 0.000000008 -0.000000021 5 7 0.000000544 0.000000013 0.000000483 6 7 0.000000406 -0.000000371 0.000000266 7 7 0.000000746 -0.000000212 0.000000518 8 7 -0.000000242 0.000000041 -0.000000230 9 7 -0.000000457 -0.000001791 -0.000000966 10 6 0.000000623 -0.000000630 0.000000560 11 6 0.000000475 -0.000000146 0.000000571 12 6 0.000000384 0.000000174 0.000000365 13 6 0.000000021 0.000000326 0.000000079 14 6 -0.000000090 0.000000500 0.000000095 15 6 -0.000000390 0.000000692 -0.000000162 16 6 -0.000000101 0.000000273 -0.000000038 17 6 -0.000000099 0.000000022 -0.000000079 18 6 -0.000000066 -0.000000256 -0.000000138 19 6 -0.000000318 -0.000001561 -0.000000760 20 6 -0.000000202 -0.000000526 -0.000000391 21 6 -0.000000145 -0.000000750 -0.000000380 22 6 -0.000000268 -0.000001040 -0.000000499 23 6 -0.000000343 -0.000001183 -0.000000693 24 6 -0.000000395 -0.000000969 -0.000000718 25 6 -0.000000360 -0.000000633 -0.000000509 26 6 0.000000066 0.000000538 0.000000135 27 6 -0.000000143 0.000000480 0.000000177 28 6 -0.000000037 0.000000645 0.000000202 29 6 0.000000081 0.000000977 0.000000295 30 6 0.000000112 0.000001049 0.000000556 31 6 0.000000212 0.000000758 0.000000474 32 1 0.000000685 -0.000000773 0.000000413 33 1 0.000000688 0.000000263 0.000000711 34 1 -0.000000084 -0.000000072 -0.000000134 35 1 0.000000050 0.000000701 0.000000225 36 1 -0.000000114 -0.000000061 -0.000000048 37 1 -0.000000062 -0.000000669 -0.000000230 38 1 -0.000000166 -0.000001237 -0.000000505 39 1 -0.000000475 -0.000001075 -0.000000787 40 1 -0.000000368 -0.000000504 -0.000000503 41 1 -0.000000156 0.000000256 -0.000000075 42 1 0.000000075 0.000001134 0.000000369 43 1 0.000000259 0.000001273 0.000000612 44 1 0.000000468 0.000000344 0.000000550 45 1 0.000000339 0.000000006 0.000000279 46 1 -0.000000483 0.000000482 -0.000000319 47 1 -0.000000464 0.000000797 -0.000000225 48 1 -0.000000371 0.000000842 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000038 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-3.84D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00209 0.00255 0.00308 0.00402 0.00494 Eigenvalues --- 0.00803 0.00942 0.01261 0.01443 0.01634 Eigenvalues --- 0.01797 0.01924 0.02041 0.02068 0.02071 Eigenvalues --- 0.02128 0.02140 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02257 0.02288 0.02299 0.02425 Eigenvalues --- 0.02471 0.02495 0.03097 0.04603 0.04673 Eigenvalues --- 0.04852 0.05108 0.05487 0.05570 0.05580 Eigenvalues --- 0.05780 0.06051 0.06186 0.06632 0.07270 Eigenvalues --- 0.07388 0.08446 0.08613 0.09923 0.12619 Eigenvalues --- 0.15198 0.15530 0.15813 0.15919 0.15951 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16023 0.16155 0.16194 0.16967 0.18519 Eigenvalues --- 0.19074 0.19258 0.20932 0.22013 0.22088 Eigenvalues --- 0.22232 0.22804 0.23039 0.23380 0.23753 Eigenvalues --- 0.23988 0.24500 0.24700 0.24851 0.24978 Eigenvalues --- 0.25083 0.25141 0.25800 0.26381 0.26488 Eigenvalues --- 0.27291 0.28654 0.29438 0.29807 0.31025 Eigenvalues --- 0.32273 0.33666 0.34445 0.34494 0.34523 Eigenvalues --- 0.34592 0.34704 0.34802 0.35161 0.35362 Eigenvalues --- 0.35417 0.35440 0.35477 0.35493 0.35618 Eigenvalues --- 0.35708 0.35971 0.36006 0.36437 0.37188 Eigenvalues --- 0.39542 0.40642 0.41395 0.42162 0.42367 Eigenvalues --- 0.42893 0.44136 0.45360 0.45720 0.46613 Eigenvalues --- 0.46809 0.46923 0.47202 0.47525 0.47667 Eigenvalues --- 0.47948 0.48734 0.49181 0.51020 0.51523 Eigenvalues --- 0.52551 0.53738 0.54079 0.56136 0.59273 Eigenvalues --- 0.64895 0.67458 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.83856836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08735022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.261255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978182 6.697040 2 9 0 -1.998397 10.815038 2.790371 3 9 0 2.386532 9.352716 -0.045697 4 8 0 1.084105 8.429515 4.475449 5 7 0 1.111883 11.211063 5.092798 6 7 0 2.119614 10.938336 5.949389 7 7 0 2.690779 12.639386 4.570846 8 7 0 -0.488454 7.380328 6.491853 9 7 0 3.765264 4.201923 11.975030 10 6 0 3.039181 11.819605 5.596146 11 6 0 1.470187 12.222791 4.280601 12 6 0 -0.110305 10.438754 5.112232 13 6 0 -0.053785 9.196370 4.180117 14 6 0 -1.351949 8.342820 4.378004 15 6 0 -1.367108 7.117282 3.454780 16 6 0 -1.474115 7.894582 5.808755 17 6 0 -2.183381 7.277740 8.053091 18 6 0 -0.863483 7.031233 7.771736 19 6 0 2.981020 4.684195 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365454 10.063854 22 6 0 0.820324 5.789936 10.913493 23 6 0 2.016641 5.276173 10.391302 24 6 0 2.266350 5.347902 9.013793 25 6 0 1.326211 5.922810 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971343 28 6 0 1.298754 9.714392 0.656568 29 6 0 0.333101 10.497236 0.042739 30 6 0 -0.785517 10.862264 0.785312 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993490 11.875795 6.102709 33 1 0 0.819243 12.621135 3.514903 34 1 0 0.904848 7.986692 5.328333 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733579 7.069888 8.959580 37 1 0 -1.020156 6.779470 10.485422 38 1 0 0.631322 5.743117 11.980528 39 1 0 3.191615 4.950928 8.610011 40 1 0 1.514965 5.971741 7.106329 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455424 10.811351 -0.987688 43 1 0 -1.573382 11.472712 0.357951 44 1 0 -0.940696 11.088953 4.832311 45 1 0 -0.255089 10.114681 6.144214 46 1 0 -0.485819 6.497253 3.634458 47 1 0 -2.261073 6.515256 3.636682 48 1 0 -1.369394 7.424941 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717505 5.423031 0.000000 4 O 4.640695 4.246413 4.794724 0.000000 5 N 5.444973 3.889968 5.610910 2.849369 0.000000 6 N 5.931007 5.191591 6.206971 3.088521 1.350426 7 N 7.631359 5.337294 5.675142 4.507052 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380977 9 N 9.349678 12.700828 13.150264 9.016921 10.175146 10 C 7.212567 5.853096 6.192082 4.070749 2.082826 11 C 6.597618 4.029098 5.271989 3.817849 1.345972 12 C 4.088578 3.016210 5.832487 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879223 2.439543 3.848145 15 C 3.715818 3.809642 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923946 18 C 2.543405 6.357611 8.778618 4.076003 5.343197 19 C 8.189469 11.583982 12.250046 7.982084 9.175000 20 C 3.983144 7.641964 9.476518 4.753337 6.055173 21 C 4.699786 8.733158 10.833277 6.075914 7.048726 22 C 6.074299 9.959013 11.629714 6.963143 7.959529 23 C 6.765145 10.226129 11.210975 6.768346 8.007225 24 C 6.297211 9.317115 9.905924 5.611650 7.147283 25 C 4.981844 7.997368 8.968439 4.473577 6.123579 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666800 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928168 6.837480 4.794721 3.124972 33 H 6.782701 3.424329 5.081026 4.308420 2.136281 34 H 4.104963 4.782220 5.739477 0.977566 3.239585 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449027 7.254363 10.607631 6.044065 6.847548 37 H 4.424021 8.743945 11.363608 6.578020 7.298287 38 H 6.770949 10.821220 12.678330 7.984232 8.807394 39 H 7.122508 9.756650 9.743981 5.799721 7.475651 40 H 4.925974 7.377583 7.958774 3.625993 5.627369 41 H 6.561606 4.513961 2.589947 2.249788 3.780762 42 H 8.875955 4.504996 2.596948 5.992849 6.128868 43 H 7.371088 2.555355 4.509793 5.768628 5.449577 44 H 4.153641 2.315876 6.154667 3.361514 2.072642 45 H 3.494990 3.844202 6.773016 2.723601 2.043561 46 H 4.209501 4.652274 5.472441 2.627844 5.186465 47 H 3.464353 4.390144 6.573532 3.944379 5.962190 48 H 4.611212 3.469284 4.882161 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444739 6.438593 0.000000 9 N 9.186717 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962251 0.000000 11 C 2.203732 1.321983 5.672332 11.349271 2.086855 12 C 2.433712 3.603048 3.376435 10.050676 3.472778 13 C 3.299762 4.420369 2.971712 10.014505 4.295689 14 C 4.610608 5.902653 2.477977 10.052248 5.731835 15 C 5.742887 6.943031 3.172544 10.365096 6.790631 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039323 2.306679 7.760711 7.344405 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252524 10.400533 6.487083 1.163107 9.112902 20 C 5.632507 7.872632 2.462875 5.393382 6.856310 21 C 6.543062 8.796603 3.732602 4.832374 7.721794 22 C 7.268872 9.520647 4.877822 3.510173 8.339928 23 C 7.197311 9.410052 5.090056 2.592275 8.176528 24 C 6.376916 8.549015 4.252045 3.511258 7.359383 25 C 5.543350 7.742661 2.871078 4.833950 6.659265 26 C 4.030782 4.384340 4.428572 11.349544 4.665404 27 C 4.406753 4.500217 5.184423 11.515258 4.793944 28 C 5.494161 5.080836 6.533952 12.828818 5.644505 29 C 6.186656 5.536354 7.209795 13.920858 6.317584 30 C 5.925645 5.438113 6.691542 13.794185 6.220044 31 C 4.916589 4.881699 5.366662 12.575044 5.443490 32 H 2.100892 2.150984 6.359912 9.665638 1.081882 33 H 3.232569 2.148952 6.167525 12.293735 3.146768 34 H 3.251703 5.040922 1.913831 8.166091 4.395262 35 H 5.086417 6.134392 3.322203 10.948507 6.145306 36 H 6.897798 8.927707 3.350617 7.717067 8.197394 37 H 6.908684 9.115474 4.073369 5.635860 8.110869 38 H 8.098145 10.329727 5.836087 3.492405 9.136839 39 H 6.639062 8.699314 4.891982 3.494773 7.502355 40 H 5.135288 7.229710 2.524953 5.648040 6.229077 41 H 4.196360 4.568170 4.926722 10.706384 4.597915 42 H 7.135033 6.263851 8.282895 14.922186 7.144176 43 H 6.722199 6.106774 7.453149 14.707890 6.988187 44 H 3.261295 3.957249 4.088092 10.981606 4.117854 45 H 2.521028 4.186617 2.766224 9.226177 3.749582 46 H 5.645388 6.978066 2.990742 9.638744 6.678419 47 H 6.640984 7.930855 3.470235 10.544965 7.750375 48 H 6.088573 6.954191 4.179705 11.327554 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389957 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899020 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789395 4.818325 3.915602 4.672955 18 C 6.677298 4.387646 4.271201 3.671005 4.347085 19 C 10.386748 8.973220 8.930557 8.920800 9.263590 20 C 7.394473 5.368953 5.284209 4.933881 5.478597 21 C 8.381628 6.411734 6.529596 6.146631 6.769431 22 C 9.262785 7.492142 7.596460 7.344971 7.885372 23 C 9.267944 7.684056 7.631083 7.543969 7.934404 24 C 8.384574 6.840135 6.599861 6.599406 6.872797 25 C 7.406755 5.641334 5.344383 5.237344 5.562447 26 C 3.317686 2.518222 1.524997 2.537944 2.998285 27 C 3.744881 3.587160 2.534395 3.622873 3.664785 28 C 4.410790 4.728963 3.809607 4.770380 4.656371 29 C 4.714868 5.089184 4.354289 5.125956 5.094784 30 C 4.376789 4.399718 3.851667 4.424464 4.635645 31 C 3.681185 3.113919 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220739 6.635529 7.641399 33 H 1.081064 2.859774 3.596346 4.874731 5.922512 34 H 4.400214 2.662676 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747426 5.877626 4.951776 5.672064 37 H 8.621563 6.564248 6.821448 6.313058 7.047299 38 H 10.098453 8.352993 8.558080 8.275880 8.863996 39 H 8.636382 7.297490 6.941207 7.075223 7.214668 40 H 6.860202 5.154816 4.628382 4.613563 4.790867 41 H 4.034879 3.827192 2.725648 3.862784 3.817916 42 H 5.547682 6.137418 5.438167 6.176641 6.058324 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720722 1.091175 2.189483 2.813675 4.225351 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226140 2.787406 2.170061 1.092424 47 H 6.849298 4.711356 3.515084 2.171648 1.093022 48 H 5.881807 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294214 6.764967 27 C 4.872625 7.237430 6.552720 10.525254 7.368943 28 C 6.127441 8.530598 7.905709 11.859850 8.748798 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734351 9.098616 31 C 4.533758 6.861610 6.616154 11.494365 7.770746 32 H 6.769872 7.943541 7.060143 8.909872 7.156915 33 H 5.732499 7.626453 7.224902 11.301364 8.089866 34 H 2.428735 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829159 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629897 9.876670 44 H 3.382599 5.142279 5.011115 9.887909 6.132722 45 H 2.554876 3.925602 3.539296 8.134952 4.485705 46 H 2.767096 4.797415 4.188656 8.574381 5.084865 47 H 2.690677 4.482420 4.395243 9.434631 5.581535 48 H 3.436327 5.707074 5.403614 10.242145 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034268 7.925738 6.715098 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084506 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712667 10.522971 9.381375 30 C 10.332901 11.440598 11.459998 10.364844 9.134177 31 C 8.979211 10.110797 10.191785 9.149164 7.886783 32 H 7.930568 8.381545 8.115108 7.353286 6.843819 33 H 9.104173 10.069976 10.132477 9.232109 8.174409 34 H 5.107218 6.002241 5.849500 4.732813 3.539545 35 H 6.804355 8.074405 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275589 5.288428 4.291462 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668637 7.394863 6.411500 42 H 11.925703 12.922301 12.749784 11.539426 10.419759 43 H 11.064802 12.224697 12.326941 11.277431 10.014067 44 H 7.097210 8.256000 8.569517 7.792920 6.556450 45 H 5.425984 6.527323 6.827127 6.108545 4.918091 46 H 6.441714 7.429041 7.308096 6.150828 4.920401 47 H 6.779211 7.935557 8.090677 7.125560 5.813461 48 H 7.832417 8.935364 8.935489 7.822526 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625570 6.449319 7.212636 7.220863 33 H 3.166470 3.691026 4.104773 4.099171 3.622092 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341485 9.146020 10.516534 11.167038 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391367 39 H 8.148490 8.179858 9.462070 10.598622 10.582409 40 H 5.896193 6.121849 7.460134 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726861 5.638077 5.958383 5.404077 48 H 2.666550 3.192118 3.927098 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117908 4.162706 0.000000 34 H 4.435404 5.026379 4.977341 0.000000 35 H 2.834332 7.123832 4.781309 3.478077 0.000000 36 H 7.859565 8.747109 8.548883 5.221555 5.207273 37 H 9.149685 8.385544 9.278824 5.635477 6.817841 38 H 11.045414 9.135791 10.909136 7.025678 8.942901 39 H 9.444194 7.408329 9.508961 5.021411 8.084450 40 H 7.128741 6.481373 7.589256 2.755638 5.630263 41 H 3.369568 5.286266 4.249530 3.171777 4.523268 42 H 3.390737 7.995291 4.866314 6.933455 6.065734 43 H 2.136404 8.009668 4.124303 6.557336 4.578001 44 H 2.810309 5.155504 2.679651 3.643637 2.559925 45 H 4.108169 4.599313 3.788111 2.557236 3.021667 46 H 4.247580 7.421940 6.262541 2.649829 3.062936 47 H 4.427273 8.598617 6.839951 3.879415 2.513094 48 H 3.063717 7.888865 5.746269 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302390 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807153 10.090453 7.331087 5.431271 42 H 11.095784 12.250129 13.924531 11.573552 9.489866 43 H 9.732365 11.175788 13.144324 11.547092 9.237920 44 H 6.033379 7.108841 9.063454 8.307969 6.114514 45 H 4.831144 5.527661 7.345669 6.680139 4.606810 46 H 5.808378 6.877563 8.454206 6.377363 4.041433 47 H 5.372533 6.965266 8.864644 7.544065 5.156774 48 H 6.703190 8.112404 9.924594 8.087631 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055864 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908322 4.823644 48 H 3.556901 5.129987 4.541114 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190484818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000026 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000124 0.000000377 0.000000141 2 9 0.000000221 0.000000914 0.000000539 3 9 -0.000000175 0.000000612 0.000000036 4 8 -0.000000005 0.000000055 -0.000000247 5 7 0.000000335 -0.000000196 0.000000348 6 7 0.000000634 -0.000000444 0.000000484 7 7 0.000000681 -0.000000373 0.000000689 8 7 -0.000000190 -0.000000022 -0.000000229 9 7 -0.000000473 -0.000001776 -0.000000991 10 6 0.000000575 -0.000000443 0.000000251 11 6 0.000000827 0.000000195 0.000000710 12 6 0.000000311 0.000000015 0.000000330 13 6 0.000000106 0.000000408 0.000000158 14 6 -0.000000104 0.000000439 0.000000057 15 6 -0.000000339 0.000000662 -0.000000117 16 6 0.000000055 0.000000219 0.000000023 17 6 -0.000000150 0.000000047 -0.000000119 18 6 -0.000000210 -0.000000164 -0.000000177 19 6 -0.000000501 -0.000001461 -0.000000913 20 6 -0.000000199 -0.000000547 -0.000000290 21 6 -0.000000155 -0.000000714 -0.000000359 22 6 -0.000000016 -0.000001129 -0.000000601 23 6 -0.000000347 -0.000001191 -0.000000596 24 6 -0.000000456 -0.000000992 -0.000000566 25 6 -0.000000256 -0.000000732 -0.000000513 26 6 0.000000071 0.000000536 0.000000290 27 6 0.000000032 0.000000443 0.000000017 28 6 -0.000000082 0.000000681 0.000000189 29 6 0.000000088 0.000000974 0.000000365 30 6 0.000000235 0.000001026 0.000000411 31 6 0.000000115 0.000000880 0.000000368 32 1 0.000000611 -0.000000808 0.000000359 33 1 0.000000602 0.000000260 0.000000672 34 1 -0.000000145 -0.000000152 0.000000041 35 1 -0.000000032 0.000000735 0.000000210 36 1 -0.000000022 -0.000000064 -0.000000099 37 1 -0.000000043 -0.000000595 -0.000000236 38 1 -0.000000153 -0.000001181 -0.000000519 39 1 -0.000000513 -0.000001111 -0.000000797 40 1 -0.000000411 -0.000000523 -0.000000553 41 1 -0.000000129 0.000000234 -0.000000056 42 1 0.000000069 0.000001108 0.000000429 43 1 0.000000262 0.000001252 0.000000643 44 1 0.000000412 0.000000368 0.000000468 45 1 0.000000322 -0.000000001 0.000000379 46 1 -0.000000480 0.000000486 -0.000000318 47 1 -0.000000486 0.000000809 -0.000000207 48 1 -0.000000371 0.000000884 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000054 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= 5.32D-11 DEPred=-1.26D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00269 0.00296 0.00394 0.00450 Eigenvalues --- 0.00816 0.00950 0.01279 0.01439 0.01635 Eigenvalues --- 0.01797 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02233 Eigenvalues --- 0.02255 0.02259 0.02287 0.02301 0.02424 Eigenvalues --- 0.02472 0.02498 0.03113 0.04596 0.04668 Eigenvalues --- 0.04893 0.05108 0.05485 0.05568 0.05584 Eigenvalues --- 0.05714 0.06096 0.06210 0.06628 0.07261 Eigenvalues --- 0.07388 0.08452 0.08625 0.09932 0.12607 Eigenvalues --- 0.15169 0.15521 0.15820 0.15917 0.15953 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16025 0.16156 0.16182 0.16951 0.18581 Eigenvalues --- 0.19143 0.19252 0.20903 0.22005 0.22086 Eigenvalues --- 0.22412 0.22844 0.23045 0.23375 0.23764 Eigenvalues --- 0.23985 0.24556 0.24702 0.24853 0.24983 Eigenvalues --- 0.25086 0.25142 0.25795 0.26376 0.26515 Eigenvalues --- 0.27283 0.28665 0.29437 0.29792 0.31020 Eigenvalues --- 0.32256 0.33693 0.34443 0.34489 0.34529 Eigenvalues --- 0.34618 0.34705 0.34802 0.35159 0.35362 Eigenvalues --- 0.35417 0.35440 0.35476 0.35495 0.35619 Eigenvalues --- 0.35709 0.35979 0.36013 0.36443 0.37186 Eigenvalues --- 0.39561 0.40632 0.41399 0.42110 0.42375 Eigenvalues --- 0.42884 0.44235 0.45354 0.45746 0.46623 Eigenvalues --- 0.46806 0.46903 0.47281 0.47520 0.47714 Eigenvalues --- 0.47967 0.48783 0.49378 0.51084 0.51602 Eigenvalues --- 0.52684 0.53774 0.54089 0.56112 0.59220 Eigenvalues --- 0.64849 0.67523 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.67644446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19782077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88921 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09141 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D2 3.11683 0.00000 0.00000 0.00001 0.00001 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92842 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00001 -0.00001 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00001 -0.00001 0.03903 D14 -1.56089 0.00000 0.00000 0.00002 0.00002 -1.56088 D15 2.57597 0.00000 0.00000 0.00002 0.00002 2.57599 D16 0.53706 0.00000 0.00000 0.00002 0.00002 0.53708 D17 1.54683 0.00000 0.00000 0.00002 0.00002 1.54686 D18 -0.59949 0.00000 0.00000 0.00003 0.00003 -0.59946 D19 -2.63840 0.00000 0.00000 0.00003 0.00003 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 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-0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.634566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965196 7.978186 6.697037 2 9 0 -1.998397 10.815029 2.790370 3 9 0 2.386548 9.352736 -0.045688 4 8 0 1.084110 8.429514 4.475450 5 7 0 1.111870 11.211069 5.092799 6 7 0 2.119616 10.938339 5.949371 7 7 0 2.690739 12.639426 4.570856 8 7 0 -0.488452 7.380316 6.491848 9 7 0 3.765252 4.201903 11.975029 10 6 0 3.039167 11.819628 5.596134 11 6 0 1.470149 12.222820 4.280619 12 6 0 -0.110310 10.438746 5.112236 13 6 0 -0.053781 9.196366 4.180117 14 6 0 -1.351943 8.342810 4.377999 15 6 0 -1.367091 7.117271 3.454776 16 6 0 -1.474111 7.894573 5.808749 17 6 0 -2.183376 7.277747 8.053091 18 6 0 -0.863480 7.031232 7.771734 19 6 0 2.981011 4.684178 11.264258 20 6 0 0.124251 6.435520 8.682215 21 6 0 -0.110062 6.365515 10.063861 22 6 0 0.820351 5.789993 10.913500 23 6 0 2.016635 5.276161 10.391300 24 6 0 2.266316 5.347827 9.013783 25 6 0 1.326180 5.922740 8.172830 26 6 0 0.068959 9.647074 2.728424 27 6 0 1.185581 9.288442 1.971348 28 6 0 1.298766 9.714404 0.656574 29 6 0 0.333111 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896472 10.436317 2.099191 32 1 0 3.993482 11.875820 6.102685 33 1 0 0.819189 12.621170 3.514937 34 1 0 0.904854 7.986686 5.328331 35 1 0 -2.211276 8.976476 4.142128 36 1 0 -2.733571 7.069899 8.959582 37 1 0 -1.020099 6.779587 10.485433 38 1 0 0.631374 5.743223 11.980541 39 1 0 3.191556 4.950801 8.609995 40 1 0 1.514910 5.971625 7.106312 41 1 0 1.959759 8.677242 2.417924 42 1 0 0.455436 10.811361 -0.987682 43 1 0 -1.573379 11.472709 0.357953 44 1 0 -0.940707 11.088938 4.832317 45 1 0 -0.255088 10.114670 6.144218 46 1 0 -0.485801 6.497244 3.634460 47 1 0 -2.261055 6.515243 3.636673 48 1 0 -1.369371 7.424930 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717505 5.423032 0.000000 4 O 4.640693 4.246414 4.794723 0.000000 5 N 5.444960 3.889960 5.610905 2.849375 0.000000 6 N 5.931006 5.191583 6.206941 3.088514 1.350426 7 N 7.631344 5.337280 5.675151 4.507074 2.192135 8 N 2.556133 5.270496 7.409146 2.763988 4.380986 9 N 9.349676 12.700829 13.150267 9.016923 10.175163 10 C 7.212561 5.853083 6.192061 4.070755 2.082826 11 C 6.597597 4.029086 5.272011 3.817873 1.345972 12 C 4.088561 3.016210 5.832486 2.422633 1.445885 13 C 4.036730 2.886693 4.882324 1.403595 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715828 3.809645 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266032 17 C 1.714859 6.343722 9.527854 4.980216 5.923935 18 C 2.543405 6.357605 8.778619 4.076002 5.343196 19 C 8.189467 11.583981 12.250049 7.982086 9.175015 20 C 3.983144 7.641961 9.476519 4.753337 6.055177 21 C 4.699787 8.733135 10.833260 6.075893 7.048686 22 C 6.074300 9.958994 11.629699 6.963126 7.959498 23 C 6.765143 10.226127 11.210977 6.768347 8.007237 24 C 6.297207 9.317132 9.905946 5.611673 7.147340 25 C 4.981841 7.997386 8.968461 4.473604 6.123638 26 C 5.266989 2.375272 3.626783 2.359043 3.020598 27 C 6.424785 3.624773 2.348380 2.649261 3.666795 28 C 7.594934 4.078694 1.344339 4.034951 4.685619 29 C 7.842455 3.617508 2.352515 4.948575 5.159367 30 C 6.929460 2.343837 3.609875 4.799048 4.719761 31 C 5.609119 1.354766 4.068523 3.687353 3.687189 32 H 7.998001 6.928155 6.837446 4.794722 3.124972 33 H 6.782672 3.424316 5.081075 4.308451 2.136281 34 H 4.104963 4.782221 5.739476 0.977566 3.239595 35 H 2.844739 2.291908 6.230518 3.357059 4.115882 36 H 2.449029 7.254354 10.607632 6.044062 6.847534 37 H 4.424024 8.743904 11.363575 6.577982 7.298207 38 H 6.770952 10.821190 12.678304 7.984205 8.807339 39 H 7.122504 9.756680 9.744019 5.799761 7.475742 40 H 4.925967 7.377618 7.958817 3.626051 5.627473 41 H 6.561606 4.513962 2.589946 2.249787 3.780761 42 H 8.875952 4.504996 2.596948 5.992849 6.128859 43 H 7.371081 2.555354 4.509793 5.768627 5.449567 44 H 4.153615 2.315877 6.154670 3.361514 2.072641 45 H 3.494976 3.844207 6.773014 2.723598 2.043563 46 H 4.209510 4.652279 5.472450 2.627842 5.186468 47 H 3.464369 4.390145 6.573535 3.944378 5.962190 48 H 4.611221 3.469290 4.882162 3.363069 5.263915 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444753 6.438610 0.000000 9 N 9.186743 11.276885 7.632927 0.000000 10 C 1.321749 1.358184 5.740547 9.962291 0.000000 11 C 2.203732 1.321983 5.672344 11.349298 2.086854 12 C 2.433713 3.603048 3.376435 10.050678 3.472779 13 C 3.299755 4.420377 2.971712 10.014506 4.295688 14 C 4.610608 5.902659 2.477976 10.052246 5.731837 15 C 5.742882 6.943041 3.172539 10.365086 6.790632 16 C 4.711598 6.433660 1.304840 8.894365 5.985059 17 C 6.028376 8.039313 2.306679 7.760708 7.344404 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252549 10.400570 6.487082 1.163107 9.112939 20 C 5.632521 7.872647 2.462875 5.393381 6.856329 21 C 6.543028 8.796564 3.732596 4.832374 7.721760 22 C 7.268847 9.520620 4.877817 3.510173 8.339906 23 C 7.197333 9.410082 5.090055 2.592275 8.176561 24 C 6.376987 8.549102 4.252048 3.511257 7.359472 25 C 5.543423 7.742745 2.871083 4.833949 6.659352 26 C 4.030764 4.384342 4.428573 11.349545 4.665392 27 C 4.406728 4.500227 5.184424 11.515260 4.793929 28 C 5.494134 5.080841 6.533952 12.828820 5.644485 29 C 6.186632 5.536348 7.209795 13.920860 6.317561 30 C 5.925625 5.438101 6.691542 13.794186 6.220023 31 C 4.916574 4.881690 5.366661 12.575045 5.443474 32 H 2.100892 2.150984 6.359932 9.665688 1.081882 33 H 3.232569 2.148953 6.167534 12.293759 3.146768 34 H 3.251706 5.040946 1.913833 8.166091 4.395276 35 H 5.086420 6.134392 3.322203 10.948506 6.145307 36 H 6.897799 8.927692 3.350617 7.717061 8.197391 37 H 6.908609 9.115385 4.073358 5.635861 8.110789 38 H 8.098093 10.329667 5.836081 3.492405 9.136784 39 H 6.639171 8.699449 4.891988 3.494772 7.502491 40 H 5.135410 7.229846 2.524963 5.648040 6.229216 41 H 4.196336 4.568189 4.926724 10.706387 4.597904 42 H 7.135007 6.263844 8.282896 14.922188 7.144151 43 H 6.722181 6.106757 7.453148 14.707891 6.988166 44 H 3.261299 3.957243 4.088087 10.981604 4.117854 45 H 2.521035 4.186616 2.766224 9.226175 3.749586 46 H 5.645382 6.978083 2.990734 9.638731 6.678423 47 H 6.640982 7.930863 3.470231 10.544956 7.750377 48 H 6.088561 6.954197 4.179699 11.327543 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798767 2.544348 1.566186 0.000000 15 C 5.899032 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969495 2.522785 1.504289 2.481298 17 C 7.213428 4.789379 4.818319 3.915602 4.672962 18 C 6.677297 4.387636 4.271197 3.671004 4.347085 19 C 10.386773 8.973221 8.930557 8.920798 9.263581 20 C 7.394479 5.368947 5.284207 4.933880 5.478595 21 C 8.381586 6.411693 6.529573 6.146624 6.769436 22 C 9.262754 7.492110 7.596442 7.344964 7.885374 23 C 9.267963 7.684055 7.631083 7.543967 7.934397 24 C 8.384644 6.840167 6.599881 6.599410 6.872782 25 C 7.406824 5.641370 5.344406 5.237349 5.562432 26 C 3.317696 2.518222 1.524997 2.537945 2.998288 27 C 3.744901 3.587159 2.534395 3.622874 3.664788 28 C 4.410807 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354288 5.125957 5.094788 30 C 4.376787 4.399718 3.851667 4.424464 4.635649 31 C 3.681183 3.113919 2.564734 3.127810 3.615959 32 H 3.131700 4.459515 5.220736 6.635531 7.641397 33 H 1.081064 2.859773 3.596363 4.874737 5.922529 34 H 4.400237 2.662678 1.923721 2.474487 3.070476 35 H 4.910277 2.737409 2.169004 1.093445 2.154471 36 H 8.131209 5.747409 5.877620 4.951777 5.672072 37 H 8.621475 6.564176 6.821407 6.313044 7.047309 38 H 10.098392 8.352943 8.558051 8.275871 8.864002 39 H 8.636492 7.297546 6.941242 7.075231 7.214647 40 H 6.860319 5.154886 4.628430 4.613573 4.790840 41 H 4.034907 3.827192 2.725649 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058328 43 H 5.021258 5.080635 4.701048 5.099615 5.348150 44 H 2.720714 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084856 4.226140 2.787408 2.170061 1.092424 47 H 6.849305 4.711356 3.515083 2.171647 1.093022 48 H 5.881817 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229694 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028860 2.502931 3.717873 1.403121 22 C 5.979322 4.406555 3.774474 2.452408 2.424849 23 C 6.327808 5.207078 4.270534 1.429168 2.801107 24 C 5.545173 4.944419 3.764593 2.452724 2.425171 25 C 4.161566 3.763956 2.486814 3.718794 1.402516 26 C 3.865323 6.248104 5.757347 10.294214 6.764966 27 C 4.872625 7.237428 6.552719 10.525255 7.368943 28 C 6.127441 8.530596 7.905708 11.859851 8.748798 29 C 6.579268 8.992415 8.554669 12.912223 9.548910 30 C 5.875054 8.223343 7.968247 12.734351 9.098614 31 C 4.533757 6.861604 6.616149 11.494365 7.770743 32 H 6.769881 7.943547 7.060159 8.909919 7.156940 33 H 5.732497 7.626429 7.224895 11.301385 8.089868 34 H 2.428736 4.179004 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607545 2.940496 37 H 4.829150 2.741836 2.729838 4.583251 2.163218 38 H 6.866759 5.069758 4.648399 2.674964 3.408138 39 H 6.187181 5.883427 4.634025 2.675917 3.408513 40 H 3.783602 4.034807 2.687432 4.592982 2.152348 41 H 4.888940 7.132970 6.272425 9.759362 6.901866 42 H 7.643447 10.059092 9.631006 13.929499 10.619066 43 H 6.521050 8.785497 8.671495 13.629897 9.876667 44 H 3.382589 5.142255 5.011099 9.887906 6.132711 45 H 2.554874 3.925586 3.539285 8.134949 4.485696 46 H 2.767096 4.797421 4.188654 8.574370 5.084861 47 H 2.690679 4.482432 4.395247 9.434623 5.581536 48 H 3.436327 5.707080 5.403613 10.242136 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037992 9.079490 9.034268 7.925758 6.715119 27 C 8.701205 9.609091 9.364008 8.142010 7.057344 28 C 10.084488 10.992470 10.722790 9.478718 8.418525 29 C 10.848519 11.856178 11.712667 10.522990 9.381395 30 C 10.332880 11.440580 11.459997 10.364862 9.134196 31 C 8.979189 10.110779 10.191784 9.149182 7.886802 32 H 7.930539 8.381527 8.115149 7.353387 6.843914 33 H 9.104127 10.069941 10.132492 9.232172 8.174471 34 H 5.107200 6.002225 5.849501 4.732833 3.539571 35 H 6.804347 8.074399 8.403554 7.546453 6.171342 36 H 2.932301 4.252802 5.275583 5.288416 4.291449 37 H 1.085056 2.133025 3.389823 3.875076 3.404019 38 H 2.147239 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874285 3.395077 2.142937 1.084191 41 H 8.251581 9.044848 8.668640 7.394886 6.411525 42 H 11.925684 12.922284 12.749785 11.539445 10.419779 43 H 11.064781 12.224679 12.326940 11.277448 10.014085 44 H 7.097165 8.255963 8.569512 7.792946 6.556478 45 H 5.425937 6.527285 6.827122 6.108574 4.918125 46 H 6.441718 7.429042 7.308086 6.150807 4.920380 47 H 6.779229 7.935570 8.090671 7.125536 5.813437 48 H 7.832419 8.935363 8.935481 7.822512 6.540313 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635142 5.625547 6.449289 7.212605 7.220838 33 H 3.166496 3.691069 4.104817 4.099202 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302283 8.313670 9.601723 10.033007 9.219308 37 H 8.341445 9.145984 10.516499 11.167001 10.526898 38 H 10.057735 10.632952 12.018649 12.853042 12.391338 39 H 8.148525 8.179896 9.462107 10.598657 10.582442 40 H 5.896236 6.121894 7.460176 8.471828 8.316568 41 H 2.147582 1.082750 2.148248 3.405858 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743131 3.993499 4.933702 4.991265 4.056317 45 H 3.462845 4.491216 5.717421 6.141687 5.436736 46 H 3.324167 3.653799 4.733139 5.437926 5.221193 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233657 3.844956 31 32 33 34 35 31 C 0.000000 32 H 6.481649 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026391 4.977367 0.000000 35 H 2.834332 7.123834 4.781306 3.478079 0.000000 36 H 7.859559 8.747113 8.548852 5.221553 5.207273 37 H 9.149645 8.385468 9.278733 5.635444 6.817826 38 H 11.045385 9.135739 10.909073 7.025654 8.942892 39 H 9.444227 7.408481 9.509064 5.021446 8.084460 40 H 7.128779 6.481521 7.589364 2.755695 5.630274 41 H 3.369568 5.286245 4.249577 3.171776 4.523268 42 H 3.390737 7.995257 4.866344 6.933454 6.065732 43 H 2.136404 8.009643 4.124305 6.557336 4.577999 44 H 2.810311 5.155506 2.679638 3.643637 2.559923 45 H 4.108171 4.599318 3.788104 2.557235 3.021675 46 H 4.247587 7.421940 6.262568 2.649823 3.062937 47 H 4.427274 8.598619 6.839961 3.879412 2.513092 48 H 3.063722 7.888855 5.746289 3.745139 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.312680 0.000000 38 H 4.712655 2.456982 0.000000 39 H 6.302374 4.959814 4.306164 0.000000 40 H 4.763445 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807119 10.090427 7.331127 5.431320 42 H 11.095781 12.250092 13.924503 11.573587 9.489903 43 H 9.732359 11.175749 13.144295 11.547124 9.237954 44 H 6.033353 7.108764 9.063400 8.308019 6.114573 45 H 4.831126 5.527582 7.345613 6.680191 4.606880 46 H 5.808385 6.877574 8.454212 6.377334 4.041396 47 H 5.372549 6.965297 8.864666 7.544029 5.156727 48 H 6.703199 8.112410 9.924597 8.087612 5.702761 41 42 43 44 45 41 H 0.000000 42 H 4.291340 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478647 5.991549 4.535139 0.000000 45 H 4.566948 7.200987 6.087941 1.772105 0.000000 46 H 3.494727 6.392318 6.055871 4.767122 4.408841 47 H 4.896413 6.871725 5.983257 4.908317 4.823646 48 H 3.556899 5.129991 4.541120 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188467424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000034 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2252 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000091 0.000000327 0.000000195 2 9 0.000000371 0.000000880 0.000000480 3 9 -0.000000072 0.000000581 -0.000000021 4 8 -0.000000052 -0.000000023 -0.000000144 5 7 0.000000512 -0.000000020 0.000000662 6 7 0.000000342 -0.000000330 0.000000236 7 7 0.000000899 -0.000000181 0.000000534 8 7 -0.000000163 0.000000059 -0.000000273 9 7 -0.000000451 -0.000001798 -0.000000965 10 6 0.000000579 -0.000000654 0.000000507 11 6 0.000000300 -0.000000285 0.000000551 12 6 0.000000572 0.000000237 0.000000290 13 6 0.000000025 0.000000402 0.000000126 14 6 -0.000000047 0.000000336 0.000000070 15 6 -0.000000472 0.000000757 -0.000000147 16 6 -0.000000233 0.000000301 -0.000000020 17 6 -0.000000108 0.000000117 -0.000000196 18 6 -0.000000097 -0.000000349 0.000000045 19 6 -0.000000343 -0.000001532 -0.000000783 20 6 -0.000000193 -0.000000489 -0.000000520 21 6 -0.000000180 -0.000000760 -0.000000418 22 6 -0.000000263 -0.000001039 -0.000000504 23 6 -0.000000268 -0.000001238 -0.000000618 24 6 -0.000000422 -0.000000950 -0.000000713 25 6 -0.000000396 -0.000000568 -0.000000520 26 6 0.000000135 0.000000500 0.000000068 27 6 -0.000000100 0.000000436 0.000000175 28 6 -0.000000164 0.000000712 0.000000173 29 6 0.000000161 0.000000944 0.000000292 30 6 0.000000102 0.000001029 0.000000643 31 6 0.000000082 0.000000840 0.000000368 32 1 0.000000689 -0.000000771 0.000000422 33 1 0.000000691 0.000000323 0.000000703 34 1 -0.000000137 -0.000000093 -0.000000003 35 1 0.000000097 0.000000762 0.000000229 36 1 -0.000000134 -0.000000063 -0.000000072 37 1 -0.000000052 -0.000000693 -0.000000217 38 1 -0.000000175 -0.000001237 -0.000000507 39 1 -0.000000474 -0.000001072 -0.000000789 40 1 -0.000000348 -0.000000529 -0.000000483 41 1 -0.000000184 0.000000266 -0.000000046 42 1 0.000000074 0.000001135 0.000000379 43 1 0.000000258 0.000001278 0.000000602 44 1 0.000000485 0.000000325 0.000000594 45 1 0.000000320 0.000000034 0.000000284 46 1 -0.000000441 0.000000490 -0.000000305 47 1 -0.000000450 0.000000776 -0.000000247 48 1 -0.000000369 0.000000825 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000533 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 0.000000056 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= 5.46D-12 DEPred=-2.63D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00257 0.00307 0.00403 0.00495 Eigenvalues --- 0.00804 0.00943 0.01260 0.01451 0.01634 Eigenvalues --- 0.01798 0.01924 0.02041 0.02068 0.02071 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02259 0.02289 0.02300 0.02425 Eigenvalues --- 0.02473 0.02496 0.03100 0.04602 0.04667 Eigenvalues --- 0.04847 0.05106 0.05487 0.05572 0.05579 Eigenvalues --- 0.05787 0.06065 0.06193 0.06619 0.07267 Eigenvalues --- 0.07394 0.08446 0.08622 0.09920 0.12610 Eigenvalues --- 0.15178 0.15526 0.15808 0.15921 0.15951 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16024 0.16152 0.16203 0.16975 0.18545 Eigenvalues --- 0.19068 0.19257 0.20911 0.22013 0.22074 Eigenvalues --- 0.22247 0.22804 0.23037 0.23383 0.23755 Eigenvalues --- 0.23985 0.24489 0.24705 0.24854 0.24980 Eigenvalues --- 0.25085 0.25144 0.25801 0.26365 0.26484 Eigenvalues --- 0.27298 0.28654 0.29440 0.29806 0.31020 Eigenvalues --- 0.32275 0.33693 0.34441 0.34489 0.34520 Eigenvalues --- 0.34580 0.34703 0.34802 0.35155 0.35362 Eigenvalues --- 0.35417 0.35440 0.35476 0.35493 0.35616 Eigenvalues --- 0.35706 0.35973 0.36004 0.36431 0.37200 Eigenvalues --- 0.39546 0.40594 0.41362 0.42161 0.42376 Eigenvalues --- 0.42888 0.44157 0.45358 0.45690 0.46609 Eigenvalues --- 0.46808 0.46940 0.47210 0.47531 0.47717 Eigenvalues --- 0.47957 0.48806 0.49158 0.50945 0.51528 Eigenvalues --- 0.52526 0.53735 0.54070 0.56159 0.59280 Eigenvalues --- 0.64847 0.67420 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.14100936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07735950D-03 Quartic linear search produced a step of -0.56823. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 -0.00000 0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 -0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 -0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 -0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 -0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 -0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 0.00000 2.93702 R19 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R21 2.95966 0.00000 -0.00000 0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 -0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 -0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 0.00000 2.65151 R34 2.65037 -0.00000 -0.00000 0.00000 -0.00000 2.65037 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 -0.00000 0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 0.00000 2.65088 R38 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R39 2.64901 0.00000 -0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 -0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R50 2.61849 -0.00000 -0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 0.00000 1.56416 A2 1.85710 -0.00000 -0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 0.00000 1.91337 A4 2.11108 -0.00000 -0.00000 0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 0.00000 2.25833 A6 1.78748 0.00000 -0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 -0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 -0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 -0.00000 0.00000 2.15123 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 -0.00000 0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 -0.00000 0.00000 1.89815 A17 1.85821 -0.00000 -0.00000 0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A19 1.91195 0.00000 -0.00000 0.00000 0.00000 1.91195 A20 1.89502 -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 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.158085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998398 10.815033 2.790370 3 9 0 2.386540 9.352728 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211063 5.092801 6 7 0 2.119616 10.938331 5.949381 7 7 0 2.690763 12.639399 4.570854 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765262 4.201922 11.975030 10 6 0 3.039177 11.819608 5.596141 11 6 0 1.470171 12.222802 4.280613 12 6 0 -0.110307 10.438748 5.112234 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342815 4.378001 15 6 0 -1.367102 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808751 17 6 0 -2.183380 7.277742 8.053090 18 6 0 -0.863483 7.031232 7.771734 19 6 0 2.981018 4.684194 11.264259 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110079 6.365482 10.063857 22 6 0 0.820337 5.789965 10.913496 23 6 0 2.016640 5.276172 10.391301 24 6 0 2.266336 5.347872 9.013789 25 6 0 1.326198 5.922781 8.172836 26 6 0 0.068955 9.647073 2.728423 27 6 0 1.185575 9.288438 1.971345 28 6 0 1.298760 9.714400 0.656571 29 6 0 0.333106 10.497242 0.042742 30 6 0 -0.785514 10.862265 0.785313 31 6 0 -0.896475 10.436319 2.099191 32 1 0 3.993489 11.875797 6.102698 33 1 0 0.819219 12.621152 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976485 4.142133 36 1 0 -2.733577 7.069891 8.959580 37 1 0 -1.020131 6.779522 10.485426 38 1 0 0.631346 5.743168 11.980534 39 1 0 3.191590 4.950876 8.610004 40 1 0 1.514941 5.971691 7.106321 41 1 0 1.959752 8.677236 2.417921 42 1 0 0.455431 10.811359 -0.987684 43 1 0 -1.573380 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832314 45 1 0 -0.255090 10.114673 6.144216 46 1 0 -0.485813 6.497249 3.634455 47 1 0 -2.261067 6.515250 3.636676 48 1 0 -1.369387 7.424937 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889967 5.610907 2.849372 0.000000 6 N 5.931007 5.191589 6.206955 3.088517 1.350426 7 N 7.631353 5.337290 5.675144 4.507062 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380979 9 N 9.349677 12.700826 13.150263 9.016920 10.175145 10 C 7.212565 5.853092 6.192069 4.070751 2.082826 11 C 6.597609 4.029095 5.271999 3.817860 1.345972 12 C 4.088571 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715822 3.809642 5.598246 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343727 9.527855 4.980217 5.923939 18 C 2.543405 6.357608 8.778619 4.076002 5.343194 19 C 8.189468 11.583979 12.250045 7.982083 9.174999 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733147 10.833269 6.075904 7.048703 22 C 6.074299 9.959003 11.629706 6.963134 7.959509 23 C 6.765144 10.226126 11.210975 6.768345 8.007223 24 C 6.297209 9.317121 9.905933 5.611658 7.147302 25 C 4.981843 7.997375 8.968448 4.473587 6.123599 26 C 5.266993 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948575 5.159372 30 C 6.929464 2.343837 3.609875 4.799048 4.719767 31 C 5.609124 1.354765 4.068523 3.687353 3.687195 32 H 7.998001 6.928163 6.837460 4.794720 3.124972 33 H 6.782688 3.424326 5.081050 4.308436 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239588 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847540 37 H 4.424022 8.743926 11.363593 6.578003 7.298248 38 H 6.770950 10.821205 12.678317 7.984218 8.807363 39 H 7.122506 9.756662 9.743997 5.799737 7.475684 40 H 4.925971 7.377597 7.958793 3.626016 5.627410 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371086 2.555355 4.509793 5.768628 5.449574 44 H 4.153631 2.315877 6.154667 3.361514 2.072641 45 H 3.494984 3.844205 6.773015 2.723601 2.043562 46 H 4.209506 4.652274 5.472445 2.627842 5.186465 47 H 3.464359 4.390144 6.573536 3.944378 5.962190 48 H 4.611216 3.469284 4.882165 3.363072 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444742 6.438598 0.000000 9 N 9.186718 11.276852 7.632928 0.000000 10 C 1.321749 1.358184 5.740534 9.962257 0.000000 11 C 2.203732 1.321983 5.672336 11.349273 2.086854 12 C 2.433712 3.603048 3.376433 10.050671 3.472778 13 C 3.299758 4.420372 2.971711 10.014502 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711594 6.433656 1.304840 8.894366 5.985054 17 C 6.028373 8.039317 2.306679 7.760710 7.344403 18 C 5.242640 7.370878 1.378628 6.862795 6.549237 19 C 8.252525 10.400539 6.487082 1.163107 9.112907 20 C 5.632508 7.872634 2.462875 5.393382 6.856312 21 C 6.543041 8.796580 3.732599 4.832374 7.721773 22 C 7.268854 9.520628 4.877819 3.510173 8.339911 23 C 7.197312 9.410057 5.090055 2.592275 8.176533 24 C 6.376939 8.549045 4.252046 3.511258 7.359413 25 C 5.543375 7.742692 2.871080 4.833950 6.659296 26 C 4.030773 4.384341 4.428572 11.349542 4.665398 27 C 4.406740 4.500220 5.184423 11.515257 4.793935 28 C 5.494147 5.080837 6.533952 12.828817 5.644493 29 C 6.186644 5.536351 7.209795 13.920856 6.317572 30 C 5.925636 5.438108 6.691542 13.794183 6.220035 31 C 4.916583 4.881696 5.366661 12.575042 5.443483 32 H 2.100892 2.150984 6.359918 9.665647 1.081882 33 H 3.232569 2.148952 6.167527 12.293737 3.146768 34 H 3.251701 5.040931 1.913831 8.166089 4.395265 35 H 5.086418 6.134392 3.322203 10.948505 6.145306 36 H 6.897797 8.927698 3.350617 7.717064 8.197391 37 H 6.908647 9.115430 4.073364 5.635861 8.110829 38 H 8.098115 10.329693 5.836084 3.492405 9.136807 39 H 6.639100 8.699365 4.891984 3.494772 7.502404 40 H 5.135334 7.229764 2.524957 5.648040 6.229131 41 H 4.196346 4.568176 4.926723 10.706383 4.597906 42 H 7.135020 6.263847 8.282896 14.922184 7.144163 43 H 6.722191 6.106768 7.453148 14.707888 6.988178 44 H 3.261297 3.957246 4.088088 10.981600 4.117854 45 H 2.521032 4.186617 2.766221 9.226171 3.749585 46 H 5.645383 6.978072 2.990740 9.638742 6.678418 47 H 6.640982 7.930858 3.470234 10.544964 7.750374 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969497 2.522785 1.504290 2.481299 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677295 4.387640 4.271199 3.671004 4.347087 19 C 10.386751 8.973215 8.930555 8.920799 9.263588 20 C 7.394471 5.368947 5.284207 4.933881 5.478598 21 C 8.381604 6.411712 6.529584 6.146628 6.769434 22 C 9.262765 7.492124 7.596450 7.344968 7.885375 23 C 9.267945 7.684051 7.631081 7.543968 7.934403 24 C 8.384598 6.840144 6.599868 6.599408 6.872793 25 C 7.406780 5.641346 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744891 3.587159 2.534395 3.622874 3.664788 28 C 4.410798 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641396 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400223 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131218 5.747417 5.877623 4.951777 5.672068 37 H 8.621520 6.564214 6.821429 6.313052 7.047305 38 H 10.098419 8.352967 8.558066 8.275875 8.864000 39 H 8.636424 7.297510 6.941221 7.075226 7.214661 40 H 6.860249 5.154843 4.628402 4.613568 4.790857 41 H 4.034891 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021264 5.080636 4.701048 5.099616 5.348148 44 H 2.720718 1.091176 2.189483 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731683 4.177803 46 H 6.084846 4.226139 2.787406 2.170060 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294212 6.764965 27 C 4.872626 7.237429 6.552720 10.525252 7.368942 28 C 6.127442 8.530597 7.905709 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770744 32 H 6.769875 7.943542 7.060147 8.909880 7.156920 33 H 5.732498 7.626440 7.224896 11.301366 8.089863 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408513 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643448 10.059094 9.631008 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629895 9.876668 44 H 3.382595 5.142268 5.011107 9.887903 6.132715 45 H 2.554875 3.925593 3.539289 8.134946 4.485697 46 H 2.767097 4.797420 4.188657 8.574380 5.084866 47 H 2.690678 4.482426 4.395246 9.434630 5.581537 48 H 3.436327 5.707077 5.403615 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038002 9.079498 9.034266 7.925745 6.715106 27 C 8.701214 9.609098 9.364006 8.141997 7.057330 28 C 10.084497 10.992478 10.722788 9.478705 8.418513 29 C 10.848529 11.856186 11.712666 10.522978 9.381383 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110787 10.191783 9.149171 7.886790 32 H 7.930549 8.381529 8.115115 7.353320 6.843852 33 H 9.104148 10.069954 10.132478 9.232132 8.174432 34 H 5.107209 6.002232 5.849498 4.732820 3.539555 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394872 6.411510 42 H 11.925694 12.922292 12.749783 11.539433 10.419767 43 H 11.064792 12.224687 12.326939 11.277437 10.014074 44 H 7.097187 8.255980 8.569511 7.792928 6.556459 45 H 5.425960 6.527302 6.827121 6.108553 4.918102 46 H 6.441718 7.429045 7.308096 6.150822 4.920395 47 H 6.779220 7.935565 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635150 5.625556 6.449302 7.212620 7.220851 33 H 3.166484 3.691048 4.104795 4.099188 3.622102 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341466 9.146003 10.516518 11.167020 10.526919 38 H 10.057749 10.632966 12.018662 12.853056 12.391352 39 H 8.148504 8.179874 9.462085 10.598636 10.582422 40 H 5.896211 6.121868 7.460152 8.471806 8.316547 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653794 4.733133 5.437920 5.221188 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192121 3.927101 4.233657 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481660 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435405 5.026381 4.977352 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859562 8.747109 8.548867 5.221554 5.207273 37 H 9.149666 8.385506 9.278779 5.635461 6.817833 38 H 11.045399 9.135759 10.909102 7.025665 8.942896 39 H 9.444207 7.408384 9.509001 5.021424 8.084454 40 H 7.128757 6.481430 7.589301 2.755661 5.630268 41 H 3.369568 5.286252 4.249553 3.171777 4.523269 42 H 3.390737 7.995273 4.866330 6.933455 6.065734 43 H 2.136404 8.009657 4.124307 6.557336 4.578000 44 H 2.810310 5.155505 2.679644 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021670 46 H 4.247582 7.421937 6.262554 2.649828 3.062937 47 H 4.427274 8.598616 6.839958 3.879414 2.513094 48 H 3.063718 7.888860 5.746280 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456980 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958922 2.472707 0.000000 41 H 8.210006 8.807137 10.090440 7.331103 5.431292 42 H 11.095783 12.250112 13.924517 11.573566 9.489882 43 H 9.732362 11.175770 13.144310 11.547105 9.237934 44 H 6.033367 7.108805 9.063426 8.307987 6.114537 45 H 4.831135 5.527623 7.345640 6.680158 4.606838 46 H 5.808383 6.877570 8.454212 6.377354 4.041420 47 H 5.372541 6.965281 8.864656 7.544052 5.156755 48 H 6.703195 8.112408 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566949 7.200987 6.087939 1.772104 0.000000 46 H 3.494723 6.392312 6.055865 4.767123 4.408842 47 H 4.896413 6.871726 5.983257 4.908320 4.823644 48 H 3.556903 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191369278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-35568.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000403 0.000000067 2 9 0.000000290 0.000000906 0.000000531 3 9 -0.000000140 0.000000594 0.000000031 4 8 -0.000000086 0.000000034 -0.000000029 5 7 0.000000496 -0.000000060 0.000000422 6 7 0.000000476 -0.000000448 0.000000338 7 7 0.000000694 -0.000000296 0.000000611 8 7 -0.000000148 -0.000000021 -0.000000157 9 7 -0.000000437 -0.000001802 -0.000000949 10 6 0.000000628 -0.000000503 0.000000430 11 6 0.000000607 0.000000014 0.000000567 12 6 0.000000328 0.000000159 0.000000375 13 6 0.000000044 0.000000269 0.000000137 14 6 -0.000000098 0.000000511 0.000000076 15 6 -0.000000378 0.000000681 -0.000000165 16 6 -0.000000143 0.000000299 -0.000000033 17 6 -0.000000086 -0.000000001 -0.000000090 18 6 -0.000000134 -0.000000205 -0.000000164 19 6 -0.000000371 -0.000001535 -0.000000810 20 6 -0.000000211 -0.000000533 -0.000000374 21 6 -0.000000143 -0.000000718 -0.000000357 22 6 -0.000000239 -0.000001043 -0.000000499 23 6 -0.000000330 -0.000001191 -0.000000679 24 6 -0.000000390 -0.000000992 -0.000000695 25 6 -0.000000351 -0.000000675 -0.000000522 26 6 0.000000064 0.000000538 0.000000196 27 6 -0.000000065 0.000000467 0.000000104 28 6 -0.000000038 0.000000672 0.000000160 29 6 0.000000066 0.000000963 0.000000343 30 6 0.000000162 0.000001043 0.000000493 31 6 0.000000179 0.000000816 0.000000416 32 1 0.000000658 -0.000000796 0.000000404 33 1 0.000000667 0.000000247 0.000000716 34 1 -0.000000103 -0.000000074 -0.000000152 35 1 0.000000023 0.000000696 0.000000220 36 1 -0.000000087 -0.000000056 -0.000000084 37 1 -0.000000043 -0.000000639 -0.000000235 38 1 -0.000000157 -0.000001211 -0.000000507 39 1 -0.000000490 -0.000001097 -0.000000794 40 1 -0.000000382 -0.000000516 -0.000000515 41 1 -0.000000141 0.000000241 -0.000000064 42 1 0.000000070 0.000001126 0.000000394 43 1 0.000000267 0.000001262 0.000000625 44 1 0.000000449 0.000000341 0.000000533 45 1 0.000000335 -0.000000003 0.000000314 46 1 -0.000000474 0.000000473 -0.000000313 47 1 -0.000000468 0.000000806 -0.000000219 48 1 -0.000000370 0.000000852 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -5.78D-11 DEPred=-2.16D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00261 0.00300 0.00398 0.00458 Eigenvalues --- 0.00812 0.00949 0.01274 0.01446 0.01634 Eigenvalues --- 0.01797 0.01924 0.02042 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02288 0.02301 0.02425 Eigenvalues --- 0.02472 0.02497 0.03110 0.04600 0.04667 Eigenvalues --- 0.04867 0.05109 0.05485 0.05570 0.05584 Eigenvalues --- 0.05727 0.06091 0.06209 0.06625 0.07253 Eigenvalues --- 0.07410 0.08452 0.08642 0.09937 0.12609 Eigenvalues --- 0.15167 0.15529 0.15822 0.15924 0.15952 Eigenvalues --- 0.15996 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16025 0.16155 0.16194 0.16957 0.18579 Eigenvalues --- 0.19153 0.19254 0.20898 0.22013 0.22088 Eigenvalues --- 0.22420 0.22838 0.23040 0.23379 0.23758 Eigenvalues --- 0.23985 0.24558 0.24705 0.24855 0.24983 Eigenvalues --- 0.25085 0.25145 0.25798 0.26393 0.26491 Eigenvalues --- 0.27286 0.28680 0.29439 0.29792 0.31008 Eigenvalues --- 0.32264 0.33701 0.34443 0.34489 0.34528 Eigenvalues --- 0.34613 0.34702 0.34802 0.35159 0.35361 Eigenvalues --- 0.35417 0.35441 0.35477 0.35494 0.35618 Eigenvalues --- 0.35708 0.35975 0.36006 0.36445 0.37229 Eigenvalues --- 0.39570 0.40609 0.41395 0.42165 0.42376 Eigenvalues --- 0.42889 0.44217 0.45363 0.45746 0.46613 Eigenvalues --- 0.46807 0.46916 0.47245 0.47530 0.47726 Eigenvalues --- 0.47965 0.48828 0.49290 0.51116 0.51586 Eigenvalues --- 0.52610 0.53780 0.54079 0.56144 0.59246 Eigenvalues --- 0.64823 0.67465 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.34589819D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14975692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 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-0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.115609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978185 6.697039 2 9 0 -1.998398 10.815030 2.790369 3 9 0 2.386544 9.352730 -0.045690 4 8 0 1.084108 8.429514 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119614 10.938337 5.949380 7 7 0 2.690755 12.639409 4.570855 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765258 4.201912 11.975028 10 6 0 3.039172 11.819617 5.596141 11 6 0 1.470164 12.222808 4.280614 12 6 0 -0.110309 10.438749 5.112234 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474113 7.894577 5.808751 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981015 4.684185 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365494 10.063858 22 6 0 0.820343 5.789974 10.913497 23 6 0 2.016638 5.276166 10.391300 24 6 0 2.266328 5.347854 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862263 0.785312 31 6 0 -0.896474 10.436317 2.099190 32 1 0 3.993484 11.875808 6.102697 33 1 0 0.819211 12.621157 3.514925 34 1 0 0.904851 7.986689 5.328333 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020118 6.779546 10.485429 38 1 0 0.631357 5.743187 11.980536 39 1 0 3.191577 4.950847 8.609999 40 1 0 1.514929 5.971666 7.106317 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472708 0.357951 44 1 0 -0.940703 11.088944 4.832314 45 1 0 -0.255091 10.114674 6.144216 46 1 0 -0.485808 6.497248 3.634458 47 1 0 -2.261062 6.515247 3.636676 48 1 0 -1.369381 7.424934 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889965 5.610907 2.849373 0.000000 6 N 5.931005 5.191587 6.206953 3.088517 1.350426 7 N 7.631349 5.337288 5.675147 4.507065 2.192134 8 N 2.556132 5.270495 7.409145 2.763987 4.380981 9 N 9.349677 12.700828 13.150264 9.016921 10.175154 10 C 7.212562 5.853090 6.192068 4.070752 2.082825 11 C 6.597604 4.029093 5.272002 3.817863 1.345972 12 C 4.088567 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809642 5.598246 2.961781 5.058413 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527854 4.980216 5.923937 18 C 2.543405 6.357607 8.778619 4.076002 5.343195 19 C 8.189468 11.583981 12.250046 7.982084 9.175007 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733144 10.833265 6.075899 7.048698 22 C 6.074299 9.959001 11.629703 6.963131 7.959507 23 C 6.765144 10.226128 11.210975 6.768346 8.007230 24 C 6.297208 9.317125 9.905937 5.611664 7.147318 25 C 4.981842 7.997379 8.968452 4.473593 6.123615 26 C 5.266991 2.375272 3.626783 2.359043 3.020601 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685622 29 C 7.842457 3.617508 2.352515 4.948575 5.159371 30 C 6.929462 2.343837 3.609875 4.799048 4.719766 31 C 5.609122 1.354765 4.068523 3.687353 3.687194 32 H 7.997999 6.928162 6.837459 4.794721 3.124972 33 H 6.782683 3.424324 5.081056 4.308439 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044063 6.847538 37 H 4.424023 8.743919 11.363586 6.577995 7.298234 38 H 6.770951 10.821201 12.678312 7.984213 8.807356 39 H 7.122505 9.756669 9.744004 5.799746 7.475707 40 H 4.925969 7.377605 7.958801 3.626029 5.627434 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128864 43 H 7.371084 2.555355 4.509793 5.768628 5.449573 44 H 4.153626 2.315877 6.154667 3.361514 2.072641 45 H 3.494980 3.844205 6.773015 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627842 5.186466 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469285 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186730 11.276866 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962271 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433712 3.603048 3.376435 10.050676 3.472778 13 C 3.299758 4.420373 2.971712 10.014505 4.295688 14 C 4.610607 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943037 3.172541 10.365090 6.790631 16 C 4.711595 6.433657 1.304840 8.894366 5.985055 17 C 6.028373 8.039315 2.306679 7.760709 7.344402 18 C 5.242642 7.370880 1.378628 6.862795 6.549240 19 C 8.252536 10.400552 6.487082 1.163107 9.112921 20 C 5.632513 7.872639 2.462875 5.393382 6.856318 21 C 6.543036 8.796575 3.732598 4.832374 7.721768 22 C 7.268852 9.520626 4.877819 3.510173 8.339909 23 C 7.197321 9.410067 5.090055 2.592275 8.176544 24 C 6.376959 8.549067 4.252047 3.511258 7.359436 25 C 5.543394 7.742712 2.871081 4.833950 6.659317 26 C 4.030772 4.384342 4.428572 11.349544 4.665397 27 C 4.406738 4.500223 5.184423 11.515258 4.793935 28 C 5.494145 5.080839 6.533952 12.828818 5.644493 29 C 6.186642 5.536352 7.209795 13.920858 6.317571 30 C 5.925634 5.438108 6.691542 13.794185 6.220033 31 C 4.916581 4.881695 5.366661 12.575044 5.443481 32 H 2.100892 2.150984 6.359922 9.665664 1.081882 33 H 3.232569 2.148952 6.167529 12.293747 3.146768 34 H 3.251703 5.040935 1.913832 8.166090 4.395269 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897796 8.927696 3.350617 7.717063 8.197389 37 H 6.908632 9.115413 4.073362 5.635861 8.110813 38 H 8.098107 10.329685 5.836083 3.492405 9.136799 39 H 6.639129 8.699397 4.891986 3.494772 7.502438 40 H 5.135364 7.229795 2.524959 5.648040 6.229163 41 H 4.196344 4.568180 4.926723 10.706384 4.597907 42 H 7.135018 6.263848 8.282896 14.922186 7.144162 43 H 6.722190 6.106766 7.453148 14.707890 6.988176 44 H 3.261297 3.957245 4.088089 10.981605 4.117854 45 H 2.521033 4.186617 2.766223 9.226176 3.749585 46 H 5.645383 6.978075 2.990738 9.638736 6.678420 47 H 6.640982 7.930860 3.470232 10.544959 7.750375 48 H 6.088566 6.954195 4.179702 11.327548 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969497 2.522785 1.504290 2.481299 17 C 7.213432 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387640 4.271199 3.671004 4.347086 19 C 10.386760 8.973220 8.930556 8.920799 9.263584 20 C 7.394475 5.368948 5.284208 4.933880 5.478596 21 C 8.381598 6.411707 6.529581 6.146626 6.769434 22 C 9.262762 7.492121 7.596448 7.344967 7.885374 23 C 9.267953 7.684055 7.631082 7.543968 7.934400 24 C 8.384616 6.840155 6.599873 6.599408 6.872788 25 C 7.406797 5.641356 5.344397 5.237347 5.562437 26 C 3.317693 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664788 28 C 4.410801 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220737 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874735 5.922523 34 H 4.400227 2.662677 1.923721 2.474487 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672069 37 H 8.621505 6.564202 6.821421 6.313049 7.047306 38 H 10.098411 8.352960 8.558061 8.275874 8.864000 39 H 8.636450 7.297525 6.941229 7.075228 7.214654 40 H 6.860275 5.154861 4.628413 4.613569 4.790850 41 H 4.034895 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021264 5.080635 4.701048 5.099615 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177803 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552719 10.525254 7.368942 28 C 6.127442 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992416 8.554670 12.912221 9.548910 30 C 5.875055 8.223345 7.968248 12.734350 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770744 32 H 6.769876 7.943542 7.060150 8.909896 7.156926 33 H 5.732497 7.626437 7.224897 11.301375 8.089866 34 H 2.428735 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729839 4.583250 2.163219 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759360 6.901864 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521051 8.785499 8.671496 13.629897 9.876668 44 H 3.382593 5.142265 5.011106 9.887907 6.132716 45 H 2.554874 3.925591 3.539289 8.134950 4.485699 46 H 2.767097 4.797420 4.188655 8.574375 5.084863 47 H 2.690678 4.482428 4.395245 9.434626 5.581535 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034267 7.925750 6.715111 27 C 8.701211 9.609096 9.364007 8.142002 7.057335 28 C 10.084494 10.992475 10.722788 9.478709 8.418517 29 C 10.848526 11.856183 11.712666 10.522982 9.381387 30 C 10.332888 11.440586 11.459997 10.364855 9.134188 31 C 8.979196 10.110785 10.191784 9.149175 7.886795 32 H 7.930544 8.381528 8.115129 7.353345 6.843876 33 H 9.104142 10.069951 10.132484 9.232147 8.174447 34 H 5.107205 6.002229 5.849499 4.732825 3.539561 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044852 8.668638 7.394877 6.411515 42 H 11.925690 12.922289 12.749784 11.539437 10.419771 43 H 11.064788 12.224685 12.326940 11.277441 10.014078 44 H 7.097181 8.255977 8.569514 7.792937 6.556468 45 H 5.425954 6.527299 6.827125 6.108564 4.918113 46 H 6.441717 7.429042 7.308091 6.150815 4.920388 47 H 6.779222 7.935565 8.090673 7.125544 5.813445 48 H 7.832419 8.935364 8.935484 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635149 5.625556 6.449301 7.212618 7.220849 33 H 3.166487 3.691052 4.104800 4.099192 3.622103 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341459 9.145996 10.516511 11.167014 10.526912 38 H 10.057744 10.632961 12.018657 12.853051 12.391348 39 H 8.148512 8.179882 9.462092 10.598643 10.582429 40 H 5.896220 6.121878 7.460161 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056314 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859561 8.747108 8.548863 5.221553 5.207273 37 H 9.149659 8.385490 9.278764 5.635454 6.817831 38 H 11.045394 9.135751 10.909094 7.025661 8.942895 39 H 9.444214 7.408422 9.509025 5.021433 8.084456 40 H 7.128765 6.481464 7.589324 2.755674 5.630270 41 H 3.369568 5.286252 4.249558 3.171777 4.523269 42 H 3.390737 7.995272 4.866333 6.933455 6.065733 43 H 2.136404 8.009655 4.124307 6.557336 4.577999 44 H 2.810310 5.155505 2.679643 3.643637 2.559923 45 H 4.108170 4.599316 3.788106 2.557235 3.021671 46 H 4.247583 7.421938 6.262557 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879413 2.513093 48 H 3.063719 7.888859 5.746282 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807130 10.090435 7.331112 5.431302 42 H 11.095783 12.250105 13.924512 11.573573 9.489889 43 H 9.732361 11.175763 13.144305 11.547112 9.237941 44 H 6.033364 7.108792 9.063420 8.308001 6.114552 45 H 4.831132 5.527610 7.345633 6.680173 4.606856 46 H 5.808383 6.877571 8.454211 6.377345 4.041409 47 H 5.372543 6.965286 8.864658 7.544042 5.156743 48 H 6.703196 8.112408 9.924596 8.087619 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087939 1.772104 0.000000 46 H 3.494724 6.392314 6.055866 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189790121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000003 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2513 526. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000021 0.000000379 0.000000113 2 9 0.000000287 0.000000912 0.000000525 3 9 -0.000000142 0.000000592 0.000000033 4 8 -0.000000074 0.000000042 -0.000000056 5 7 0.000000460 -0.000000047 0.000000451 6 7 0.000000476 -0.000000412 0.000000335 7 7 0.000000713 -0.000000261 0.000000565 8 7 -0.000000112 -0.000000055 -0.000000122 9 7 -0.000000443 -0.000001794 -0.000000955 10 6 0.000000613 -0.000000556 0.000000464 11 6 0.000000601 -0.000000041 0.000000576 12 6 0.000000376 0.000000153 0.000000344 13 6 0.000000069 0.000000304 0.000000156 14 6 -0.000000087 0.000000482 0.000000048 15 6 -0.000000387 0.000000686 -0.000000150 16 6 -0.000000182 0.000000286 -0.000000015 17 6 -0.000000053 0.000000013 -0.000000125 18 6 -0.000000144 -0.000000207 -0.000000153 19 6 -0.000000319 -0.000001570 -0.000000763 20 6 -0.000000223 -0.000000514 -0.000000412 21 6 -0.000000146 -0.000000746 -0.000000398 22 6 -0.000000288 -0.000001030 -0.000000481 23 6 -0.000000346 -0.000001174 -0.000000690 24 6 -0.000000384 -0.000000976 -0.000000744 25 6 -0.000000376 -0.000000632 -0.000000505 26 6 0.000000082 0.000000524 0.000000196 27 6 -0.000000051 0.000000454 0.000000096 28 6 -0.000000066 0.000000692 0.000000141 29 6 0.000000087 0.000000950 0.000000352 30 6 0.000000165 0.000001038 0.000000502 31 6 0.000000147 0.000000842 0.000000384 32 1 0.000000669 -0.000000795 0.000000398 33 1 0.000000668 0.000000259 0.000000715 34 1 -0.000000107 -0.000000079 -0.000000128 35 1 0.000000023 0.000000714 0.000000227 36 1 -0.000000092 -0.000000047 -0.000000096 37 1 -0.000000049 -0.000000666 -0.000000231 38 1 -0.000000159 -0.000001233 -0.000000505 39 1 -0.000000471 -0.000001078 -0.000000783 40 1 -0.000000365 -0.000000505 -0.000000504 41 1 -0.000000145 0.000000238 -0.000000055 42 1 0.000000071 0.000001126 0.000000400 43 1 0.000000270 0.000001264 0.000000626 44 1 0.000000443 0.000000342 0.000000547 45 1 0.000000328 -0.000000007 0.000000312 46 1 -0.000000470 0.000000479 -0.000000312 47 1 -0.000000472 0.000000800 -0.000000219 48 1 -0.000000373 0.000000855 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000527 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 0.000000026 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= 4.55D-12 DEPred=-1.12D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00257 0.00306 0.00403 0.00491 Eigenvalues --- 0.00807 0.00943 0.01266 0.01451 0.01635 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02071 Eigenvalues --- 0.02129 0.02140 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02254 0.02260 0.02289 0.02300 0.02425 Eigenvalues --- 0.02472 0.02496 0.03103 0.04599 0.04668 Eigenvalues --- 0.04852 0.05107 0.05486 0.05573 0.05581 Eigenvalues --- 0.05767 0.06067 0.06187 0.06628 0.07265 Eigenvalues --- 0.07422 0.08447 0.08623 0.09924 0.12613 Eigenvalues --- 0.15200 0.15528 0.15816 0.15923 0.15952 Eigenvalues --- 0.15996 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16025 0.16155 0.16204 0.16968 0.18558 Eigenvalues --- 0.19092 0.19256 0.20933 0.22016 0.22086 Eigenvalues --- 0.22287 0.22802 0.23039 0.23388 0.23754 Eigenvalues --- 0.23987 0.24534 0.24706 0.24854 0.24982 Eigenvalues --- 0.25084 0.25146 0.25801 0.26381 0.26501 Eigenvalues --- 0.27299 0.28668 0.29441 0.29804 0.31013 Eigenvalues --- 0.32280 0.33694 0.34441 0.34487 0.34523 Eigenvalues --- 0.34587 0.34701 0.34802 0.35166 0.35362 Eigenvalues --- 0.35417 0.35441 0.35477 0.35494 0.35617 Eigenvalues --- 0.35709 0.35975 0.36003 0.36436 0.37235 Eigenvalues --- 0.39551 0.40611 0.41422 0.42200 0.42374 Eigenvalues --- 0.42893 0.44178 0.45359 0.45680 0.46610 Eigenvalues --- 0.46808 0.46918 0.47209 0.47531 0.47714 Eigenvalues --- 0.47959 0.48827 0.49239 0.51095 0.51537 Eigenvalues --- 0.52572 0.53775 0.54076 0.56161 0.59275 Eigenvalues --- 0.64829 0.67455 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.64520052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13098764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 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-0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 0.00000 0.00000 -0.00000 -0.00000 -1.56089 D15 2.57598 0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 0.00000 0.00000 -0.00000 -0.00000 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.087535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386535 9.352721 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092799 6 7 0 2.119619 10.938331 5.949382 7 7 0 2.690772 12.639392 4.570848 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975032 10 6 0 3.039182 11.819604 5.596139 11 6 0 1.470179 12.222796 4.280606 12 6 0 -0.110304 10.438750 5.112234 13 6 0 -0.053784 9.196368 4.180117 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981020 4.684197 11.264261 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110089 6.365463 10.063855 22 6 0 0.820328 5.789946 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266346 5.347894 9.013793 25 6 0 1.326207 5.922801 8.172840 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288435 1.971343 28 6 0 1.298756 9.714395 0.656569 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862266 0.785313 31 6 0 -0.896475 10.436321 2.099191 32 1 0 3.993494 11.875792 6.102697 33 1 0 0.819230 12.621144 3.514915 34 1 0 0.904849 7.986688 5.328332 35 1 0 -2.211280 8.976489 4.142136 36 1 0 -2.733580 7.069887 8.959579 37 1 0 -1.020150 6.779486 10.485423 38 1 0 0.631329 5.743134 11.980530 39 1 0 3.191608 4.950915 8.610010 40 1 0 1.514957 5.971726 7.106327 41 1 0 1.959748 8.677232 2.417919 42 1 0 0.455427 10.811356 -0.987685 43 1 0 -1.573380 11.472715 0.357954 44 1 0 -0.940697 11.088948 4.832315 45 1 0 -0.255087 10.114675 6.144216 46 1 0 -0.485818 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369393 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889966 5.610908 2.849371 0.000000 6 N 5.931011 5.191589 6.206960 3.088518 1.350426 7 N 7.631359 5.337290 5.675142 4.507058 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380978 9 N 9.349678 12.700826 13.150264 9.016920 10.175143 10 C 7.212570 5.853092 6.192072 4.070750 2.082826 11 C 6.597615 4.029094 5.271994 3.817856 1.345972 12 C 4.088576 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266032 17 C 1.714858 6.343730 9.527854 4.980218 5.923945 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733154 10.833275 6.075911 7.048719 22 C 6.074299 9.959009 11.629712 6.963140 7.959522 23 C 6.765145 10.226127 11.210975 6.768345 8.007223 24 C 6.297210 9.317116 9.905927 5.611652 7.147287 25 C 4.981844 7.997370 8.968442 4.473580 6.123584 26 C 5.266994 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594936 4.078694 1.344339 4.034951 4.685623 29 C 7.842459 3.617508 2.352515 4.948575 5.159373 30 C 6.929465 2.343837 3.609875 4.799048 4.719767 31 C 5.609126 1.354765 4.068523 3.687353 3.687195 32 H 7.998005 6.928164 6.837465 4.794720 3.124972 33 H 6.782696 3.424325 5.081041 4.308429 2.136281 34 H 4.104964 4.782221 5.739477 0.977566 3.239587 35 H 2.844741 2.291909 6.230519 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847546 37 H 4.424021 8.743939 11.363604 6.578015 7.298275 38 H 6.770949 10.821214 12.678326 7.984228 8.807384 39 H 7.122508 9.756653 9.743986 5.799725 7.475659 40 H 4.925973 7.377587 7.958781 3.625999 5.627380 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504995 2.596948 5.992849 6.128865 43 H 7.371088 2.555355 4.509793 5.768628 5.449574 44 H 4.153637 2.315877 6.154668 3.361514 2.072641 45 H 3.494990 3.844205 6.773016 2.723600 2.043562 46 H 4.209502 4.652274 5.472443 2.627842 5.186465 47 H 3.464354 4.390145 6.573533 3.944378 5.962190 48 H 4.611213 3.469285 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444741 6.438596 0.000000 9 N 9.186716 11.276847 7.632929 0.000000 10 C 1.321749 1.358184 5.740533 9.962252 0.000000 11 C 2.203732 1.321983 5.672334 11.349270 2.086854 12 C 2.433712 3.603048 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610608 5.902654 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172544 10.365097 6.790630 16 C 4.711594 6.433657 1.304840 8.894367 5.985054 17 C 6.028378 8.039323 2.306679 7.760711 7.344408 18 C 5.242642 7.370880 1.378628 6.862796 6.549239 19 C 8.252523 10.400536 6.487083 1.163107 9.112904 20 C 5.632509 7.872634 2.462875 5.393382 6.856313 21 C 6.543058 8.796598 3.732601 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339925 23 C 7.197310 9.410054 5.090056 2.592275 8.176530 24 C 6.376921 8.549025 4.252045 3.511258 7.359393 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030776 4.384339 4.428572 11.349542 4.665399 27 C 4.406744 4.500218 5.184423 11.515257 4.793937 28 C 5.494151 5.080835 6.533952 12.828818 5.644496 29 C 6.186648 5.536350 7.209795 13.920857 6.317574 30 C 5.925638 5.438108 6.691542 13.794184 6.220036 31 C 4.916585 4.881695 5.366661 12.575043 5.443484 32 H 2.100892 2.150984 6.359916 9.665641 1.081882 33 H 3.232569 2.148952 6.167526 12.293735 3.146768 34 H 3.251702 5.040928 1.913831 8.166089 4.395264 35 H 5.086417 6.134391 3.322203 10.948506 6.145305 36 H 6.897802 8.927706 3.350617 7.717066 8.197397 37 H 6.908676 9.115462 4.073367 5.635860 8.110861 38 H 8.098137 10.329718 5.836086 3.492406 9.136832 39 H 6.639071 8.699330 4.891982 3.494773 7.502369 40 H 5.135300 7.229728 2.524954 5.648040 6.229094 41 H 4.196351 4.568173 4.926722 10.706384 4.597909 42 H 7.135023 6.263846 8.282896 14.922185 7.144165 43 H 6.722193 6.106767 7.453148 14.707888 6.988180 44 H 3.261296 3.957247 4.088088 10.981599 4.117854 45 H 2.521030 4.186617 2.766221 9.226170 3.749584 46 H 5.645385 6.978069 2.990742 9.638745 6.678418 47 H 6.640983 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954192 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213441 4.789392 4.818324 3.915602 4.672956 18 C 6.677298 4.387643 4.271200 3.671005 4.347086 19 C 10.386748 8.973215 8.930555 8.920800 9.263591 20 C 7.394472 5.368948 5.284208 4.933881 5.478598 21 C 8.381620 6.411725 6.529592 6.146630 6.769432 22 C 9.262778 7.492134 7.596456 7.344970 7.885374 23 C 9.267943 7.684051 7.631081 7.543969 7.934405 24 C 8.384582 6.840134 6.599862 6.599407 6.872797 25 C 7.406763 5.641335 5.344385 5.237345 5.562447 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587160 2.534395 3.622874 3.664786 28 C 4.410794 4.728963 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424465 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635529 7.641397 33 H 1.081064 2.859774 3.596351 4.874732 5.922517 34 H 4.400220 2.662675 1.923720 2.474488 3.070481 35 H 4.910277 2.737407 2.169003 1.093445 2.154471 36 H 8.131226 5.747423 5.877625 4.951776 5.672065 37 H 8.621549 6.564236 6.821442 6.313056 7.047301 38 H 10.098441 8.352982 8.558075 8.275878 8.863998 39 H 8.636395 7.297492 6.941210 7.075224 7.214668 40 H 6.860217 5.154822 4.628388 4.613565 4.790866 41 H 4.034886 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701049 5.099616 5.348148 44 H 2.720720 1.091175 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177804 46 H 6.084842 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770745 32 H 6.769875 7.943547 7.060148 8.909876 7.156920 33 H 5.732498 7.626447 7.224899 11.301364 8.089864 34 H 2.428736 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034817 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759359 6.901864 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671499 13.629896 9.876669 44 H 3.382596 5.142273 5.011109 9.887902 6.132716 45 H 2.554876 3.925600 3.539293 8.134945 4.485699 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395245 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925740 6.715100 27 C 8.701221 9.609104 9.364006 8.141991 7.057324 28 C 10.084504 10.992484 10.722788 9.478699 8.418507 29 C 10.848536 11.856191 11.712666 10.522973 9.381378 30 C 10.332898 11.440594 11.459996 10.364846 9.134179 31 C 8.979207 10.110793 10.191784 9.149166 7.886785 32 H 7.930567 8.381544 8.115112 7.353297 6.843830 33 H 9.104164 10.069967 10.132476 9.232116 8.174416 34 H 5.107216 6.002238 5.849499 4.732814 3.539548 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668637 7.394866 6.411503 42 H 11.925700 12.922298 12.749784 11.539428 10.419762 43 H 11.064798 12.224693 12.326940 11.277432 10.014069 44 H 7.097199 8.255990 8.569511 7.792918 6.556449 45 H 5.425973 6.527312 6.827121 6.108543 4.918090 46 H 6.441716 7.429043 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125559 5.813460 48 H 7.832418 8.935365 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635152 5.625560 6.449307 7.212623 7.220854 33 H 3.166478 3.691039 4.104786 4.099181 3.622096 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341479 9.146015 10.516529 11.167032 10.526931 38 H 10.057758 10.632975 12.018671 12.853065 12.391361 39 H 8.148494 8.179863 9.462074 10.598626 10.582413 40 H 5.896198 6.121855 7.460140 8.471795 8.316536 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324161 3.653792 4.733131 5.437919 5.221187 47 H 4.007772 4.726862 5.638079 5.958384 5.404079 48 H 2.666550 3.192119 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481661 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026380 4.977348 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859564 8.747115 8.548876 5.221555 5.207273 37 H 9.149679 8.385538 9.278808 5.635472 6.817838 38 H 11.045408 9.135786 10.909123 7.025674 8.942899 39 H 9.444197 7.408345 9.508974 5.021414 8.084451 40 H 7.128746 6.481390 7.589271 2.755644 5.630264 41 H 3.369568 5.286256 4.249544 3.171776 4.523268 42 H 3.390737 7.995277 4.866323 6.933455 6.065734 43 H 2.136404 8.009659 4.124303 6.557336 4.578001 44 H 2.810310 5.155505 2.679647 3.643636 2.559924 45 H 4.108170 4.599315 3.788109 2.557234 3.021669 46 H 4.247581 7.421937 6.262548 2.649828 3.062936 47 H 4.427274 8.598617 6.839954 3.879415 2.513094 48 H 3.063718 7.888861 5.746275 3.745145 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807148 10.090449 7.331092 5.431277 42 H 11.095784 12.250123 13.924526 11.573557 9.489871 43 H 9.732364 11.175782 13.144319 11.547096 9.237924 44 H 6.033373 7.108826 9.063441 8.307971 6.114518 45 H 4.831142 5.527648 7.345656 6.680140 4.606815 46 H 5.808380 6.877566 8.454209 6.377362 4.041431 47 H 5.372536 6.965271 8.864649 7.544064 5.156770 48 H 6.703192 8.112405 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392311 6.055865 4.767123 4.408842 47 H 4.896411 6.871725 5.983258 4.908320 4.823645 48 H 3.556901 5.129989 4.541116 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191016223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000075 0.000000402 0.000000065 2 9 0.000000265 0.000000898 0.000000552 3 9 -0.000000158 0.000000607 0.000000027 4 8 -0.000000048 0.000000025 -0.000000141 5 7 0.000000513 -0.000000095 0.000000372 6 7 0.000000491 -0.000000389 0.000000342 7 7 0.000000707 -0.000000250 0.000000564 8 7 -0.000000244 0.000000018 -0.000000228 9 7 -0.000000468 -0.000001786 -0.000000982 10 6 0.000000602 -0.000000591 0.000000460 11 6 0.000000629 0.000000021 0.000000697 12 6 0.000000314 0.000000077 0.000000374 13 6 0.000000062 0.000000394 0.000000114 14 6 -0.000000097 0.000000502 0.000000069 15 6 -0.000000332 0.000000648 -0.000000145 16 6 0.000000057 0.000000223 0.000000008 17 6 -0.000000142 0.000000015 -0.000000052 18 6 -0.000000168 -0.000000166 -0.000000245 19 6 -0.000000518 -0.000001441 -0.000000932 20 6 -0.000000199 -0.000000551 -0.000000301 21 6 -0.000000130 -0.000000735 -0.000000296 22 6 -0.000000011 -0.000001137 -0.000000593 23 6 -0.000000353 -0.000001187 -0.000000643 24 6 -0.000000441 -0.000001001 -0.000000519 25 6 -0.000000236 -0.000000738 -0.000000504 26 6 0.000000041 0.000000532 0.000000263 27 6 -0.000000038 0.000000468 0.000000074 28 6 -0.000000039 0.000000651 0.000000204 29 6 0.000000066 0.000000983 0.000000338 30 6 0.000000203 0.000001037 0.000000429 31 6 0.000000174 0.000000815 0.000000447 32 1 0.000000660 -0.000000777 0.000000384 33 1 0.000000643 0.000000258 0.000000679 34 1 -0.000000116 -0.000000116 -0.000000045 35 1 -0.000000020 0.000000713 0.000000206 36 1 -0.000000051 -0.000000066 -0.000000071 37 1 -0.000000064 -0.000000602 -0.000000238 38 1 -0.000000159 -0.000001192 -0.000000533 39 1 -0.000000524 -0.000001096 -0.000000797 40 1 -0.000000409 -0.000000513 -0.000000551 41 1 -0.000000131 0.000000243 -0.000000074 42 1 0.000000069 0.000001116 0.000000407 43 1 0.000000260 0.000001257 0.000000636 44 1 0.000000432 0.000000368 0.000000476 45 1 0.000000333 -0.000000012 0.000000325 46 1 -0.000000495 0.000000483 -0.000000322 47 1 -0.000000484 0.000000811 -0.000000206 48 1 -0.000000371 0.000000875 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000529 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 0.000000037 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 2.50D-11 DEPred=-7.09D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00216 0.00262 0.00298 0.00399 0.00455 Eigenvalues --- 0.00812 0.00951 0.01274 0.01449 0.01635 Eigenvalues --- 0.01797 0.01924 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02288 0.02302 0.02425 Eigenvalues --- 0.02472 0.02497 0.03112 0.04596 0.04666 Eigenvalues --- 0.04872 0.05110 0.05485 0.05571 0.05584 Eigenvalues --- 0.05719 0.06093 0.06224 0.06628 0.07257 Eigenvalues --- 0.07427 0.08453 0.08646 0.09935 0.12609 Eigenvalues --- 0.15173 0.15539 0.15821 0.15924 0.15953 Eigenvalues --- 0.15995 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16027 0.16155 0.16196 0.16955 0.18587 Eigenvalues --- 0.19157 0.19251 0.20894 0.22016 0.22092 Eigenvalues --- 0.22447 0.22855 0.23042 0.23381 0.23758 Eigenvalues --- 0.23985 0.24556 0.24700 0.24855 0.24983 Eigenvalues --- 0.25086 0.25147 0.25798 0.26385 0.26498 Eigenvalues --- 0.27283 0.28671 0.29439 0.29798 0.31013 Eigenvalues --- 0.32262 0.33696 0.34441 0.34488 0.34529 Eigenvalues --- 0.34606 0.34701 0.34801 0.35162 0.35363 Eigenvalues --- 0.35417 0.35440 0.35476 0.35494 0.35619 Eigenvalues --- 0.35708 0.35975 0.36009 0.36438 0.37209 Eigenvalues --- 0.39572 0.40579 0.41418 0.42141 0.42385 Eigenvalues --- 0.42893 0.44208 0.45361 0.45803 0.46621 Eigenvalues --- 0.46808 0.46911 0.47282 0.47529 0.47731 Eigenvalues --- 0.47965 0.48819 0.49290 0.51146 0.51585 Eigenvalues --- 0.52596 0.53797 0.54082 0.56153 0.59260 Eigenvalues --- 0.64855 0.67512 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.38500189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16159814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 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0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.016997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978185 6.697038 2 9 0 -1.998399 10.815029 2.790369 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084109 8.429515 4.475450 5 7 0 1.111873 11.211068 5.092800 6 7 0 2.119613 10.938339 5.949379 7 7 0 2.690751 12.639414 4.570856 8 7 0 -0.488452 7.380320 6.491849 9 7 0 3.765256 4.201908 11.975027 10 6 0 3.039169 11.819621 5.596141 11 6 0 1.470160 12.222811 4.280615 12 6 0 -0.110309 10.438749 5.112234 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351945 8.342812 4.378000 15 6 0 -1.367095 7.117274 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183377 7.277746 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684182 11.264257 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110068 6.365501 10.063859 22 6 0 0.820346 5.789980 10.913498 23 6 0 2.016637 5.276164 10.391300 24 6 0 2.266324 5.347845 9.013784 25 6 0 1.326188 5.922757 8.172832 26 6 0 0.068957 9.647074 2.728423 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497241 0.042742 30 6 0 -0.785513 10.862263 0.785312 31 6 0 -0.896474 10.436317 2.099190 32 1 0 3.993482 11.875813 6.102697 33 1 0 0.819206 12.621159 3.514927 34 1 0 0.904852 7.986689 5.328333 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733573 7.069896 8.959582 37 1 0 -1.020111 6.779561 10.485431 38 1 0 0.631363 5.743199 11.980538 39 1 0 3.191569 4.950831 8.609997 40 1 0 1.514923 5.971652 7.106315 41 1 0 1.959757 8.677241 2.417923 42 1 0 0.455433 10.811358 -0.987684 43 1 0 -1.573381 11.472707 0.357951 44 1 0 -0.940705 11.088943 4.832313 45 1 0 -0.255092 10.114674 6.144216 46 1 0 -0.485805 6.497247 3.634459 47 1 0 -2.261060 6.515246 3.636675 48 1 0 -1.369377 7.424933 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794723 0.000000 5 N 5.444962 3.889964 5.610907 2.849373 0.000000 6 N 5.931004 5.191586 6.206952 3.088516 1.350426 7 N 7.631347 5.337287 5.675149 4.507066 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700828 13.150265 9.016922 10.175157 10 C 7.212561 5.853089 6.192068 4.070753 2.082825 11 C 6.597602 4.029092 5.272004 3.817865 1.345972 12 C 4.088565 3.016210 5.832486 2.422633 1.445885 13 C 4.036731 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058413 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527854 4.980216 5.923936 18 C 2.543405 6.357606 8.778619 4.076002 5.343195 19 C 8.189468 11.583981 12.250047 7.982084 9.175010 20 C 3.983144 7.641962 9.476519 4.753336 6.055174 21 C 4.699787 8.733141 10.833263 6.075897 7.048693 22 C 6.074300 9.958999 11.629702 6.963129 7.959504 23 C 6.765144 10.226128 11.210976 6.768346 8.007233 24 C 6.297208 9.317128 9.905940 5.611667 7.147326 25 C 4.981841 7.997381 8.968455 4.473597 6.123623 26 C 5.266991 2.375272 3.626783 2.359043 3.020601 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842456 3.617508 2.352515 4.948575 5.159371 30 C 6.929461 2.343837 3.609875 4.799048 4.719765 31 C 5.609121 1.354765 4.068523 3.687353 3.687193 32 H 7.997998 6.928161 6.837458 4.794722 3.124972 33 H 6.782681 3.424323 5.081059 4.308441 2.136281 34 H 4.104962 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357059 4.115882 36 H 2.449029 7.254356 10.607632 6.044063 6.847536 37 H 4.424023 8.743914 11.363582 6.577990 7.298224 38 H 6.770951 10.821197 12.678309 7.984210 8.807350 39 H 7.122505 9.756673 9.744009 5.799752 7.475720 40 H 4.925968 7.377609 7.958806 3.626037 5.627448 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128863 43 H 7.371083 2.555355 4.509793 5.768628 5.449572 44 H 4.153623 2.315876 6.154667 3.361514 2.072641 45 H 3.494978 3.844204 6.773015 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627842 5.186467 47 H 3.464365 4.390144 6.573535 3.944378 5.962190 48 H 4.611219 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186734 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349288 2.086854 12 C 2.433712 3.603048 3.376436 10.050678 3.472778 13 C 3.299758 4.420374 2.971712 10.014505 4.295688 14 C 4.610607 5.902657 2.477976 10.052246 5.731836 15 C 5.742883 6.943038 3.172541 10.365088 6.790631 16 C 4.711595 6.433657 1.304840 8.894366 5.985055 17 C 6.028372 8.039314 2.306679 7.760709 7.344401 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252540 10.400557 6.487082 1.163107 9.112925 20 C 5.632514 7.872640 2.462875 5.393381 6.856320 21 C 6.543031 8.796570 3.732598 4.832374 7.721763 22 C 7.268849 9.520622 4.877818 3.510173 8.339906 23 C 7.197324 9.410071 5.090055 2.592275 8.176548 24 C 6.376968 8.549078 4.252047 3.511257 7.359447 25 C 5.543404 7.742722 2.871082 4.833949 6.659328 26 C 4.030771 4.384343 4.428572 11.349544 4.665397 27 C 4.406737 4.500224 5.184424 11.515259 4.793935 28 C 5.494144 5.080840 6.533952 12.828819 5.644492 29 C 6.186641 5.536352 7.209795 13.920858 6.317570 30 C 5.925633 5.438108 6.691542 13.794185 6.220032 31 C 4.916580 4.881695 5.366661 12.575044 5.443481 32 H 2.100893 2.150984 6.359924 9.665670 1.081882 33 H 3.232569 2.148952 6.167531 12.293751 3.146768 34 H 3.251704 5.040937 1.913832 8.166090 4.395270 35 H 5.086418 6.134392 3.322203 10.948506 6.145307 36 H 6.897795 8.927694 3.350617 7.717062 8.197388 37 H 6.908622 9.115402 4.073360 5.635861 8.110802 38 H 8.098101 10.329677 5.836082 3.492405 9.136791 39 H 6.639144 8.699413 4.891986 3.494772 7.502455 40 H 5.135380 7.229811 2.524961 5.648040 6.229181 41 H 4.196344 4.568182 4.926724 10.706385 4.597907 42 H 7.135017 6.263849 8.282895 14.922186 7.144161 43 H 6.722188 6.106766 7.453148 14.707890 6.988176 44 H 3.261297 3.957245 4.088090 10.981607 4.117854 45 H 2.521033 4.186617 2.766224 9.226178 3.749585 46 H 5.645383 6.978077 2.990736 9.638734 6.678421 47 H 6.640982 7.930860 3.470232 10.544958 7.750376 48 H 6.088565 6.954196 4.179701 11.327545 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504289 2.481298 17 C 7.213431 4.789383 4.818321 3.915602 4.672961 18 C 6.677296 4.387639 4.271198 3.671004 4.347085 19 C 10.386764 8.973222 8.930557 8.920798 9.263583 20 C 7.394476 5.368949 5.284208 4.933880 5.478595 21 C 8.381594 6.411703 6.529578 6.146626 6.769434 22 C 9.262759 7.492118 7.596446 7.344966 7.885374 23 C 9.267956 7.684056 7.631082 7.543967 7.934398 24 C 8.384625 6.840160 6.599876 6.599409 6.872785 25 C 7.406805 5.641362 5.344400 5.237348 5.562435 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089183 4.354288 5.125957 5.094787 30 C 4.376790 4.399718 3.851666 4.424464 4.635647 31 C 3.681186 3.113919 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220737 6.635530 7.641398 33 H 1.081064 2.859774 3.596358 4.874735 5.922524 34 H 4.400229 2.662677 1.923721 2.474487 3.070478 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131214 5.747414 5.877622 4.951777 5.672070 37 H 8.621494 6.564194 6.821417 6.313048 7.047307 38 H 10.098404 8.352955 8.558058 8.275873 8.864001 39 H 8.636463 7.297534 6.941234 7.075229 7.214651 40 H 6.860290 5.154871 4.628419 4.613570 4.790846 41 H 4.034897 3.827192 2.725649 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058327 43 H 5.021263 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177803 46 H 6.084850 4.226139 2.787407 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452408 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452724 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402516 26 C 3.865324 6.248105 5.757348 10.294213 6.764966 27 C 4.872625 7.237429 6.552719 10.525254 7.368943 28 C 6.127441 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992416 8.554669 12.912221 9.548910 30 C 5.875054 8.223345 7.968247 12.734351 9.098614 31 C 4.533757 6.861606 6.616150 11.494364 7.770744 32 H 6.769877 7.943541 7.060151 8.909902 7.156929 33 H 5.732498 7.626435 7.224896 11.301378 8.089866 34 H 2.428736 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759360 6.901865 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521050 8.785498 8.671496 13.629897 9.876667 44 H 3.382593 5.142263 5.011105 9.887909 6.132716 45 H 2.554874 3.925589 3.539289 8.134952 4.485699 46 H 2.767096 4.797420 4.188655 8.574372 5.084862 47 H 2.690678 4.482429 4.395246 9.434624 5.581535 48 H 3.436327 5.707078 5.403613 10.242138 6.526655 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034267 7.925753 6.715114 27 C 8.701209 9.609094 9.364007 8.142005 7.057338 28 C 10.084492 10.992473 10.722789 9.478712 8.418520 29 C 10.848524 11.856181 11.712667 10.522985 9.381390 30 C 10.332885 11.440584 11.459997 10.364857 9.134191 31 C 8.979194 10.110783 10.191784 9.149178 7.886797 32 H 7.930540 8.381524 8.115133 7.353358 6.843887 33 H 9.104137 10.069948 10.132487 9.232155 8.174454 34 H 5.107203 6.002228 5.849500 4.732828 3.539564 35 H 6.804349 8.074401 8.403554 7.546452 6.171341 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251585 9.044850 8.668638 7.394880 6.411518 42 H 11.925688 12.922288 12.749784 11.539440 10.419774 43 H 11.064786 12.224683 12.326940 11.277443 10.014080 44 H 7.097178 8.255974 8.569516 7.792942 6.556473 45 H 5.425949 6.527296 6.827126 6.108570 4.918119 46 H 6.441717 7.429042 7.308089 6.150812 4.920385 47 H 6.779224 7.935567 8.090672 7.125541 5.813442 48 H 7.832419 8.935363 8.935483 7.822515 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635148 5.625556 6.449300 7.212617 7.220849 33 H 3.166488 3.691055 4.104803 4.099194 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341455 9.145992 10.516507 11.167009 10.526908 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148517 8.179887 9.462097 10.598648 10.582434 40 H 5.896226 6.121883 7.460166 8.471818 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462845 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726863 5.638080 5.958384 5.404078 48 H 2.666551 3.192119 3.927100 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026386 4.977358 0.000000 35 H 2.834331 7.123833 4.781308 3.478078 0.000000 36 H 7.859560 8.747108 8.548861 5.221553 5.207273 37 H 9.149655 8.385479 9.278754 5.635450 6.817829 38 H 11.045391 9.135743 10.909087 7.025658 8.942894 39 H 9.444219 7.408441 9.509037 5.021438 8.084457 40 H 7.128770 6.481483 7.589337 2.755682 5.630271 41 H 3.369568 5.286252 4.249561 3.171777 4.523269 42 H 3.390737 7.995271 4.866335 6.933455 6.065732 43 H 2.136404 8.009654 4.124308 6.557336 4.577999 44 H 2.810309 5.155505 2.679642 3.643638 2.559924 45 H 4.108170 4.599317 3.788106 2.557236 3.021671 46 H 4.247584 7.421939 6.262559 2.649825 3.062937 47 H 4.427273 8.598618 6.839959 3.879413 2.513093 48 H 3.063719 7.888859 5.746283 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312674 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331117 5.431308 42 H 11.095782 12.250101 13.924509 11.573578 9.489894 43 H 9.732360 11.175758 13.144302 11.547116 9.237946 44 H 6.033362 7.108785 9.063415 8.308009 6.114561 45 H 4.831131 5.527601 7.345627 6.680182 4.606866 46 H 5.808383 6.877572 8.454211 6.377340 4.041404 47 H 5.372545 6.965290 8.864661 7.544037 5.156737 48 H 6.703197 8.112409 9.924596 8.087616 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535137 0.000000 45 H 4.566949 7.200987 6.087939 1.772105 0.000000 46 H 3.494725 6.392315 6.055867 4.767123 4.408842 47 H 4.896414 6.871725 5.983256 4.908319 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189488571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1284 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000000 0.000000351 0.000000173 2 9 0.000000301 0.000000909 0.000000501 3 9 -0.000000125 0.000000588 0.000000024 4 8 -0.000000060 0.000000032 -0.000000084 5 7 0.000000437 -0.000000112 0.000000583 6 7 0.000000431 -0.000000397 0.000000292 7 7 0.000000817 -0.000000274 0.000000626 8 7 -0.000000106 -0.000000036 -0.000000161 9 7 -0.000000440 -0.000001792 -0.000000955 10 6 0.000000593 -0.000000509 0.000000405 11 6 0.000000544 -0.000000092 0.000000548 12 6 0.000000461 0.000000214 0.000000326 13 6 0.000000054 0.000000284 0.000000176 14 6 -0.000000079 0.000000427 0.000000046 15 6 -0.000000435 0.000000721 -0.000000149 16 6 -0.000000191 0.000000301 -0.000000004 17 6 -0.000000068 0.000000051 -0.000000152 18 6 -0.000000134 -0.000000250 -0.000000093 19 6 -0.000000264 -0.000001605 -0.000000712 20 6 -0.000000210 -0.000000512 -0.000000427 21 6 -0.000000195 -0.000000727 -0.000000463 22 6 -0.000000385 -0.000000988 -0.000000458 23 6 -0.000000279 -0.000001219 -0.000000640 24 6 -0.000000377 -0.000000961 -0.000000831 25 6 -0.000000439 -0.000000574 -0.000000543 26 6 0.000000097 0.000000529 0.000000149 27 6 -0.000000041 0.000000435 0.000000106 28 6 -0.000000099 0.000000714 0.000000122 29 6 0.000000105 0.000000945 0.000000354 30 6 0.000000149 0.000001028 0.000000565 31 6 0.000000117 0.000000868 0.000000319 32 1 0.000000652 -0.000000799 0.000000396 33 1 0.000000655 0.000000288 0.000000696 34 1 -0.000000125 -0.000000084 -0.000000092 35 1 0.000000053 0.000000732 0.000000233 36 1 -0.000000099 -0.000000045 -0.000000111 37 1 -0.000000023 -0.000000685 -0.000000229 38 1 -0.000000162 -0.000001233 -0.000000477 39 1 -0.000000451 -0.000001090 -0.000000790 40 1 -0.000000356 -0.000000522 -0.000000478 41 1 -0.000000158 0.000000242 -0.000000040 42 1 0.000000073 0.000001127 0.000000396 43 1 0.000000270 0.000001266 0.000000620 44 1 0.000000448 0.000000328 0.000000573 45 1 0.000000324 0.000000010 0.000000310 46 1 -0.000000447 0.000000479 -0.000000305 47 1 -0.000000459 0.000000792 -0.000000231 48 1 -0.000000372 0.000000841 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000039 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= -2.18D-11 DEPred=-1.02D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00213 0.00258 0.00306 0.00404 0.00491 Eigenvalues --- 0.00807 0.00945 0.01266 0.01456 0.01636 Eigenvalues --- 0.01798 0.01925 0.02043 0.02068 0.02072 Eigenvalues --- 0.02129 0.02141 0.02156 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02289 0.02302 0.02425 Eigenvalues --- 0.02472 0.02496 0.03105 0.04595 0.04669 Eigenvalues --- 0.04855 0.05111 0.05486 0.05575 0.05581 Eigenvalues --- 0.05769 0.06071 0.06195 0.06630 0.07265 Eigenvalues --- 0.07426 0.08449 0.08626 0.09921 0.12618 Eigenvalues --- 0.15225 0.15532 0.15824 0.15924 0.15952 Eigenvalues --- 0.15996 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16026 0.16156 0.16208 0.16976 0.18571 Eigenvalues --- 0.19093 0.19254 0.20938 0.22017 0.22088 Eigenvalues --- 0.22303 0.22803 0.23039 0.23392 0.23756 Eigenvalues --- 0.23988 0.24526 0.24706 0.24855 0.24982 Eigenvalues --- 0.25085 0.25148 0.25802 0.26384 0.26505 Eigenvalues --- 0.27299 0.28673 0.29444 0.29801 0.31012 Eigenvalues --- 0.32304 0.33719 0.34439 0.34486 0.34524 Eigenvalues --- 0.34587 0.34702 0.34801 0.35167 0.35361 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35616 Eigenvalues --- 0.35708 0.35976 0.36003 0.36435 0.37255 Eigenvalues --- 0.39554 0.40621 0.41430 0.42244 0.42391 Eigenvalues --- 0.42896 0.44201 0.45359 0.45679 0.46609 Eigenvalues --- 0.46808 0.46926 0.47234 0.47535 0.47744 Eigenvalues --- 0.47963 0.48858 0.49261 0.51101 0.51551 Eigenvalues --- 0.52533 0.53770 0.54070 0.56170 0.59283 Eigenvalues --- 0.64858 0.67534 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.59361425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13009968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 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2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 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0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.022750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998397 10.815037 2.790371 3 9 0 2.386535 9.352722 -0.045695 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639390 4.570850 8 7 0 -0.488455 7.380325 6.491852 9 7 0 3.765264 4.201928 11.975031 10 6 0 3.039181 11.819603 5.596142 11 6 0 1.470180 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288435 1.971344 28 6 0 1.298756 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862266 0.785313 31 6 0 -0.896475 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102701 33 1 0 0.819232 12.621143 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020147 6.779490 10.485423 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950911 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959748 8.677233 2.417919 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472714 0.357953 44 1 0 -0.940697 11.088949 4.832314 45 1 0 -0.255089 10.114676 6.144216 46 1 0 -0.485818 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369393 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889968 5.610908 2.849370 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337292 5.675142 4.507057 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380977 9 N 9.349678 12.700827 13.150263 9.016920 10.175142 10 C 7.212568 5.853094 6.192074 4.070749 2.082825 11 C 6.597615 4.029096 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422632 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923943 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.174996 20 C 3.983144 7.641963 9.476518 4.753336 6.055170 21 C 4.699786 8.733153 10.833273 6.075909 7.048716 22 C 6.074299 9.959009 11.629710 6.963139 7.959519 23 C 6.765145 10.226127 11.210974 6.768345 8.007221 24 C 6.297210 9.317117 9.905927 5.611652 7.147288 25 C 4.981844 7.997371 8.968442 4.473580 6.123585 26 C 5.266994 2.375272 3.626783 2.359043 3.020602 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159373 30 C 6.929465 2.343837 3.609875 4.799048 4.719768 31 C 5.609126 1.354765 4.068523 3.687353 3.687196 32 H 7.998003 6.928165 6.837468 4.794719 3.124972 33 H 6.782696 3.424327 5.081039 4.308428 2.136281 34 H 4.104964 4.782221 5.739477 0.977566 3.239586 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847545 37 H 4.424021 8.743937 11.363602 6.578013 7.298271 38 H 6.770949 10.821213 12.678324 7.984226 8.807380 39 H 7.122507 9.756654 9.743987 5.799726 7.475661 40 H 4.925973 7.377589 7.958781 3.626001 5.627383 41 H 6.561606 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504995 2.596948 5.992849 6.128866 43 H 7.371088 2.555355 4.509793 5.768628 5.449575 44 H 4.153637 2.315877 6.154667 3.361514 2.072641 45 H 3.494989 3.844204 6.773016 2.723601 2.043562 46 H 4.209502 4.652274 5.472443 2.627842 5.186465 47 H 3.464354 4.390145 6.573534 3.944378 5.962190 48 H 4.611213 3.469284 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186713 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740531 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086854 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039321 2.306679 7.760711 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400532 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252045 3.511258 7.359392 25 C 5.543357 7.742671 2.871079 4.833950 6.659275 26 C 4.030777 4.384340 4.428572 11.349542 4.665400 27 C 4.406745 4.500218 5.184423 11.515257 4.793939 28 C 5.494153 5.080836 6.533952 12.828817 5.644498 29 C 6.186649 5.536352 7.209795 13.920856 6.317577 30 C 5.925640 5.438110 6.691542 13.794183 6.220038 31 C 4.916586 4.881697 5.366661 12.575043 5.443486 32 H 2.100892 2.150984 6.359914 9.665636 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251701 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927704 3.350617 7.717066 8.197394 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639072 8.699331 4.891983 3.494773 7.502370 40 H 5.135303 7.229729 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926722 10.706383 4.597909 42 H 7.135025 6.263848 8.282896 14.922184 7.144168 43 H 6.722195 6.106770 7.453148 14.707888 6.988182 44 H 3.261296 3.957247 4.088089 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226171 3.749583 46 H 5.645385 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973215 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411723 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596455 7.344969 7.885374 23 C 9.267942 7.684051 7.631081 7.543969 7.934405 24 C 8.384581 6.840136 6.599862 6.599407 6.872797 25 C 7.406763 5.641336 5.344385 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664786 28 C 4.410794 4.728963 3.809607 4.770381 4.656373 29 C 4.714870 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424465 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747423 5.877625 4.951777 5.672065 37 H 8.621545 6.564233 6.821440 6.313056 7.047301 38 H 10.098437 8.352981 8.558074 8.275878 8.863998 39 H 8.636395 7.297495 6.941211 7.075225 7.214667 40 H 6.860219 5.154824 4.628389 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021265 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091175 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533759 6.861609 6.616153 11.494363 7.770745 32 H 6.769874 7.943543 7.060145 8.909871 7.156916 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741826 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382597 5.142274 5.011110 9.887903 6.132717 45 H 2.554876 3.925599 3.539292 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034266 7.925740 6.715100 27 C 8.701220 9.609103 9.364006 8.141992 7.057324 28 C 10.084503 10.992483 10.722788 9.478700 8.418507 29 C 10.848535 11.856190 11.712666 10.522973 9.381378 30 C 10.332897 11.440594 11.459996 10.364846 9.134179 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930561 8.381537 8.115108 7.353295 6.843829 33 H 9.104161 10.069965 10.132475 9.232116 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539548 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394866 6.411503 42 H 11.925699 12.922297 12.749783 11.539428 10.419762 43 H 11.064798 12.224693 12.326940 11.277432 10.014070 44 H 7.097198 8.255989 8.569512 7.792920 6.556451 45 H 5.425972 6.527312 6.827121 6.108545 4.918092 46 H 6.441716 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635153 5.625562 6.449309 7.212626 7.220856 33 H 3.166477 3.691037 4.104785 4.099180 3.622097 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526930 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179864 9.462075 10.598627 10.582413 40 H 5.896200 6.121856 7.460141 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324161 3.653792 4.733131 5.437919 5.221186 47 H 4.007772 4.726862 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481663 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435405 5.026379 4.977346 0.000000 35 H 2.834333 7.123831 4.781309 3.478078 0.000000 36 H 7.859564 8.747111 8.548876 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909120 7.025672 8.942898 39 H 9.444198 7.408345 9.508975 5.021416 8.084451 40 H 7.128747 6.481392 7.589273 2.755646 5.630265 41 H 3.369568 5.286257 4.249542 3.171776 4.523268 42 H 3.390737 7.995281 4.866322 6.933455 6.065734 43 H 2.136404 8.009662 4.124305 6.557336 4.578001 44 H 2.810310 5.155505 2.679648 3.643637 2.559924 45 H 4.108170 4.599314 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513094 48 H 3.063718 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331093 5.431278 42 H 11.095784 12.250122 13.924525 11.573557 9.489872 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033374 7.108825 9.063440 8.307973 6.114521 45 H 4.831141 5.527645 7.345655 6.680143 4.606819 46 H 5.808380 6.877566 8.454210 6.377361 4.041430 47 H 5.372536 6.965272 8.864649 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983258 4.908321 4.823644 48 H 3.556902 5.129989 4.541116 4.415244 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191308574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2748 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000008 0.000000394 0.000000050 2 9 0.000000269 0.000000898 0.000000556 3 9 -0.000000160 0.000000608 0.000000030 4 8 -0.000000034 0.000000033 -0.000000157 5 7 0.000000378 0.000000024 0.000000212 6 7 0.000000684 -0.000000497 0.000000571 7 7 0.000000507 -0.000000390 0.000000601 8 7 -0.000000188 0.000000003 -0.000000237 9 7 -0.000000513 -0.000001759 -0.000001022 10 6 0.000000629 -0.000000487 0.000000355 11 6 0.000000822 0.000000195 0.000000616 12 6 0.000000222 -0.000000032 0.000000341 13 6 0.000000063 0.000000380 0.000000101 14 6 -0.000000098 0.000000486 0.000000092 15 6 -0.000000330 0.000000657 -0.000000141 16 6 -0.000000085 0.000000290 -0.000000074 17 6 -0.000000134 0.000000035 -0.000000111 18 6 -0.000000187 -0.000000214 -0.000000085 19 6 -0.000000272 -0.000001594 -0.000000712 20 6 -0.000000207 -0.000000533 -0.000000342 21 6 -0.000000119 -0.000000735 -0.000000309 22 6 -0.000000107 -0.000001090 -0.000000551 23 6 -0.000000491 -0.000001103 -0.000000753 24 6 -0.000000428 -0.000000993 -0.000000644 25 6 -0.000000243 -0.000000743 -0.000000483 26 6 0.000000062 0.000000529 0.000000267 27 6 -0.000000029 0.000000472 0.000000058 28 6 -0.000000052 0.000000654 0.000000216 29 6 0.000000086 0.000000971 0.000000331 30 6 0.000000206 0.000001044 0.000000408 31 6 0.000000148 0.000000823 0.000000474 32 1 0.000000636 -0.000000799 0.000000392 33 1 0.000000660 0.000000217 0.000000739 34 1 -0.000000117 -0.000000123 -0.000000031 35 1 -0.000000010 0.000000711 0.000000211 36 1 -0.000000051 -0.000000071 -0.000000060 37 1 -0.000000069 -0.000000601 -0.000000231 38 1 -0.000000143 -0.000001201 -0.000000521 39 1 -0.000000508 -0.000001107 -0.000000783 40 1 -0.000000402 -0.000000514 -0.000000565 41 1 -0.000000135 0.000000244 -0.000000074 42 1 0.000000066 0.000001118 0.000000410 43 1 0.000000256 0.000001260 0.000000635 44 1 0.000000434 0.000000380 0.000000477 45 1 0.000000336 -0.000000010 0.000000368 46 1 -0.000000494 0.000000482 -0.000000324 47 1 -0.000000481 0.000000811 -0.000000208 48 1 -0.000000370 0.000000875 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000043 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= 3.64D-11 DEPred=-1.02D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00216 0.00259 0.00296 0.00395 0.00447 Eigenvalues --- 0.00813 0.00953 0.01282 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02042 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02158 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02212 0.02229 0.02234 Eigenvalues --- 0.02255 0.02262 0.02288 0.02304 0.02426 Eigenvalues --- 0.02472 0.02497 0.03113 0.04600 0.04667 Eigenvalues --- 0.04872 0.05117 0.05482 0.05576 0.05585 Eigenvalues --- 0.05675 0.06095 0.06224 0.06630 0.07257 Eigenvalues --- 0.07426 0.08455 0.08640 0.09945 0.12617 Eigenvalues --- 0.15222 0.15551 0.15836 0.15920 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16027 0.16161 0.16207 0.16968 0.18619 Eigenvalues --- 0.19169 0.19253 0.20908 0.22022 0.22108 Eigenvalues --- 0.22497 0.22853 0.23042 0.23387 0.23756 Eigenvalues --- 0.23987 0.24588 0.24704 0.24856 0.24986 Eigenvalues --- 0.25085 0.25153 0.25801 0.26395 0.26492 Eigenvalues --- 0.27298 0.28671 0.29444 0.29801 0.31010 Eigenvalues --- 0.32301 0.33728 0.34444 0.34488 0.34530 Eigenvalues --- 0.34621 0.34700 0.34802 0.35169 0.35363 Eigenvalues --- 0.35417 0.35441 0.35476 0.35494 0.35620 Eigenvalues --- 0.35709 0.35975 0.36007 0.36447 0.37259 Eigenvalues --- 0.39573 0.40630 0.41451 0.42238 0.42391 Eigenvalues --- 0.42912 0.44201 0.45367 0.45778 0.46613 Eigenvalues --- 0.46808 0.46910 0.47226 0.47534 0.47795 Eigenvalues --- 0.47974 0.48913 0.49292 0.51166 0.51578 Eigenvalues --- 0.52722 0.53818 0.54113 0.56191 0.59281 Eigenvalues --- 0.64858 0.67604 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.06858116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15527119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84269 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09141 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82964 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92842 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00001 -0.00001 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 -0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 -0.00000 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.350257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965196 7.978188 6.697039 2 9 0 -1.998398 10.815028 2.790369 3 9 0 2.386548 9.352734 -0.045688 4 8 0 1.084110 8.429516 4.475451 5 7 0 1.111870 11.211071 5.092798 6 7 0 2.119613 10.938343 5.949375 7 7 0 2.690742 12.639423 4.570853 8 7 0 -0.488452 7.380319 6.491849 9 7 0 3.765252 4.201899 11.975027 10 6 0 3.039166 11.819629 5.596136 11 6 0 1.470153 12.222817 4.280614 12 6 0 -0.110310 10.438749 5.112235 13 6 0 -0.053781 9.196367 4.180118 14 6 0 -1.351943 8.342811 4.378000 15 6 0 -1.367091 7.117272 3.454778 16 6 0 -1.474110 7.894575 5.808751 17 6 0 -2.183376 7.277749 8.053092 18 6 0 -0.863480 7.031233 7.771735 19 6 0 2.981011 4.684175 11.264257 20 6 0 0.124251 6.435521 8.682216 21 6 0 -0.110064 6.365509 10.063861 22 6 0 0.820349 5.789985 10.913499 23 6 0 2.016635 5.276159 10.391300 24 6 0 2.266318 5.347832 9.013783 25 6 0 1.326183 5.922746 8.172831 26 6 0 0.068958 9.647074 2.728424 27 6 0 1.185580 9.288441 1.971348 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497242 0.042743 30 6 0 -0.785512 10.862262 0.785313 31 6 0 -0.896473 10.436316 2.099191 32 1 0 3.993480 11.875823 6.102689 33 1 0 0.819196 12.621165 3.514929 34 1 0 0.904854 7.986689 5.328333 35 1 0 -2.211276 8.976477 4.142129 36 1 0 -2.733571 7.069901 8.959583 37 1 0 -1.020103 6.779576 10.485433 38 1 0 0.631369 5.743210 11.980540 39 1 0 3.191560 4.950810 8.609995 40 1 0 1.514915 5.971635 7.106313 41 1 0 1.959759 8.677242 2.417924 42 1 0 0.455435 10.811358 -0.987683 43 1 0 -1.573380 11.472706 0.357951 44 1 0 -0.940707 11.088941 4.832315 45 1 0 -0.255090 10.114673 6.144217 46 1 0 -0.485801 6.497246 3.634461 47 1 0 -2.261056 6.515244 3.636675 48 1 0 -1.369372 7.424930 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794723 0.000000 5 N 5.444960 3.889961 5.610905 2.849375 0.000000 6 N 5.931004 5.191584 6.206947 3.088517 1.350426 7 N 7.631344 5.337282 5.675149 4.507070 2.192134 8 N 2.556133 5.270495 7.409146 2.763988 4.380986 9 N 9.349677 12.700830 13.150267 9.016923 10.175166 10 C 7.212560 5.853085 6.192064 4.070755 2.082826 11 C 6.597598 4.029087 5.272006 3.817869 1.345972 12 C 4.088562 3.016210 5.832486 2.422633 1.445885 13 C 4.036730 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715827 3.809644 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714859 6.343723 9.527854 4.980216 5.923935 18 C 2.543405 6.357606 8.778619 4.076002 5.343197 19 C 8.189468 11.583982 12.250048 7.982086 9.175018 20 C 3.983144 7.641962 9.476519 4.753337 6.055178 21 C 4.699788 8.733138 10.833262 6.075895 7.048692 22 C 6.074300 9.958997 11.629700 6.963128 7.959504 23 C 6.765144 10.226128 11.210977 6.768347 8.007240 24 C 6.297208 9.317131 9.905943 5.611671 7.147338 25 C 4.981841 7.997384 8.968458 4.473602 6.123635 26 C 5.266989 2.375272 3.626783 2.359043 3.020599 27 C 6.424785 3.624773 2.348380 2.649261 3.666796 28 C 7.594934 4.078694 1.344339 4.034951 4.685620 29 C 7.842455 3.617508 2.352515 4.948575 5.159368 30 C 6.929460 2.343837 3.609875 4.799048 4.719763 31 C 5.609119 1.354766 4.068523 3.687353 3.687191 32 H 7.997998 6.928157 6.837452 4.794723 3.124972 33 H 6.782674 3.424318 5.081065 4.308445 2.136281 34 H 4.104962 4.782221 5.739477 0.977566 3.239594 35 H 2.844739 2.291907 6.230519 3.357059 4.115882 36 H 2.449029 7.254355 10.607632 6.044062 6.847535 37 H 4.424024 8.743909 11.363579 6.577986 7.298216 38 H 6.770952 10.821194 12.678307 7.984207 8.807347 39 H 7.122504 9.756678 9.744015 5.799758 7.475737 40 H 4.925967 7.377614 7.958812 3.626045 5.627466 41 H 6.561607 4.513962 2.589946 2.249788 3.780761 42 H 8.875952 4.504996 2.596948 5.992849 6.128861 43 H 7.371081 2.555355 4.509793 5.768628 5.449569 44 H 4.153617 2.315876 6.154669 3.361514 2.072641 45 H 3.494976 3.844205 6.773014 2.723599 2.043562 46 H 4.209510 4.652277 5.472449 2.627842 5.186468 47 H 3.464368 4.390144 6.573535 3.944378 5.962190 48 H 4.611221 3.469288 4.882162 3.363070 5.263915 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444752 6.438608 0.000000 9 N 9.186746 11.276887 7.632928 0.000000 10 C 1.321749 1.358184 5.740546 9.962293 0.000000 11 C 2.203732 1.321983 5.672344 11.349300 2.086854 12 C 2.433713 3.603048 3.376436 10.050682 3.472779 13 C 3.299757 4.420375 2.971712 10.014507 4.295688 14 C 4.610608 5.902658 2.477976 10.052246 5.731837 15 C 5.742883 6.943039 3.172539 10.365085 6.790632 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028374 8.039314 2.306679 7.760709 7.344403 18 C 5.242648 7.370884 1.378628 6.862795 6.549246 19 C 8.252551 10.400571 6.487082 1.163107 9.112941 20 C 5.632522 7.872647 2.462875 5.393381 6.856329 21 C 6.543032 8.796570 3.732597 4.832374 7.721765 22 C 7.268852 9.520626 4.877818 3.510173 8.339910 23 C 7.197335 9.410083 5.090055 2.592275 8.176562 24 C 6.376985 8.549097 4.252048 3.511258 7.359468 25 C 5.543420 7.742739 2.871083 4.833950 6.659347 26 C 4.030768 4.384342 4.428573 11.349546 4.665394 27 C 4.406733 4.500224 5.184424 11.515261 4.793932 28 C 5.494139 5.080839 6.533952 12.828821 5.644488 29 C 6.186636 5.536349 7.209795 13.920860 6.317565 30 C 5.925629 5.438103 6.691542 13.794187 6.220027 31 C 4.916577 4.881691 5.366661 12.575046 5.443477 32 H 2.100892 2.150984 6.359931 9.665690 1.081882 33 H 3.232569 2.148952 6.167533 12.293760 3.146768 34 H 3.251707 5.040943 1.913833 8.166092 4.395275 35 H 5.086419 6.134391 3.322203 10.948506 6.145307 36 H 6.897797 8.927693 3.350617 7.717062 8.197390 37 H 6.908617 9.115395 4.073359 5.635862 8.110797 38 H 8.098100 10.329676 5.836081 3.492405 9.136792 39 H 6.639166 8.699439 4.891987 3.494772 7.502483 40 H 5.135402 7.229835 2.524962 5.648040 6.229206 41 H 4.196341 4.568185 4.926724 10.706387 4.597906 42 H 7.135012 6.263845 8.282896 14.922188 7.144155 43 H 6.722184 6.106759 7.453148 14.707892 6.988170 44 H 3.261298 3.957244 4.088089 10.981609 4.117854 45 H 2.521034 4.186617 2.766225 9.226180 3.749585 46 H 5.645384 6.978080 2.990734 9.638730 6.678423 47 H 6.640983 7.930861 3.470230 10.544954 7.750377 48 H 6.088564 6.954196 4.179700 11.327543 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969495 2.522785 1.504289 2.481298 17 C 7.213429 4.789381 4.818320 3.915602 4.672962 18 C 6.677298 4.387638 4.271198 3.671004 4.347085 19 C 10.386774 8.973225 8.930559 8.920798 9.263580 20 C 7.394480 5.368949 5.284208 4.933880 5.478594 21 C 8.381592 6.411699 6.529576 6.146625 6.769434 22 C 9.262760 7.492116 7.596444 7.344965 7.885373 23 C 9.267965 7.684058 7.631084 7.543967 7.934396 24 C 8.384640 6.840167 6.599880 6.599409 6.872781 25 C 7.406819 5.641369 5.344404 5.237348 5.562431 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714873 5.089183 4.354288 5.125956 5.094788 30 C 4.376787 4.399717 3.851666 4.424464 4.635648 31 C 3.681183 3.113919 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220737 6.635531 7.641398 33 H 1.081064 2.859774 3.596359 4.874735 5.922525 34 H 4.400234 2.662678 1.923721 2.474487 3.070477 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131211 5.747411 5.877621 4.951777 5.672071 37 H 8.621486 6.564185 6.821412 6.313046 7.047308 38 H 10.098401 8.352951 8.558055 8.275872 8.864001 39 H 8.636485 7.297544 6.941240 7.075229 7.214646 40 H 6.860310 5.154882 4.628426 4.613571 4.790840 41 H 4.034901 3.827192 2.725649 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021259 5.080635 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084853 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515083 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402516 26 C 3.865323 6.248104 5.757348 10.294215 6.764966 27 C 4.872625 7.237429 6.552720 10.525256 7.368943 28 C 6.127441 8.530596 7.905708 11.859852 8.748798 29 C 6.579267 8.992415 8.554669 12.912223 9.548910 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533756 6.861604 6.616150 11.494366 7.770744 32 H 6.769880 7.943545 7.060158 8.909920 7.156939 33 H 5.732496 7.626431 7.224897 11.301386 8.089869 34 H 2.428736 4.179004 3.163876 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741835 2.729838 4.583251 2.163218 38 H 6.866760 5.069758 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034808 2.687432 4.592983 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059092 9.631007 13.929499 10.619067 43 H 6.521049 8.785497 8.671495 13.629899 9.876668 44 H 3.382590 5.142258 5.011103 9.887911 6.132715 45 H 2.554874 3.925587 3.539288 8.134954 4.485700 46 H 2.767096 4.797421 4.188654 8.574369 5.084860 47 H 2.690679 4.482431 4.395246 9.434621 5.581534 48 H 3.436327 5.707079 5.403613 10.242135 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079492 9.034268 7.925756 6.715117 27 C 8.701207 9.609093 9.364008 8.142008 7.057342 28 C 10.084490 10.992472 10.722790 9.478715 8.418523 29 C 10.848522 11.856180 11.712668 10.522988 9.381393 30 C 10.332883 11.440583 11.459998 10.364860 9.134194 31 C 8.979192 10.110781 10.191785 9.149181 7.886800 32 H 7.930543 8.381532 8.115150 7.353382 6.843909 33 H 9.104134 10.069948 10.132494 9.232168 8.174466 34 H 5.107201 6.002227 5.849501 4.732832 3.539569 35 H 6.804349 8.074400 8.403555 7.546452 6.171341 36 H 2.932301 4.252802 5.275584 5.288417 4.291450 37 H 1.085056 2.133025 3.389823 3.875076 3.404019 38 H 2.147239 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044849 8.668640 7.394884 6.411522 42 H 11.925686 12.922286 12.749785 11.539443 10.419777 43 H 11.064784 12.224682 12.326941 11.277446 10.014083 44 H 7.097172 8.255971 8.569517 7.792947 6.556478 45 H 5.425945 6.527293 6.827127 6.108575 4.918125 46 H 6.441717 7.429040 7.308085 6.150806 4.920380 47 H 6.779226 7.935567 8.090669 7.125536 5.813437 48 H 7.832418 8.935362 8.935480 7.822511 6.540312 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625552 6.449294 7.212610 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622103 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302283 8.313670 9.601723 10.033008 9.219308 37 H 8.341450 9.145988 10.516503 11.167005 10.526903 38 H 10.057739 10.632956 12.018652 12.853045 12.391342 39 H 8.148522 8.179892 9.462103 10.598653 10.582439 40 H 5.896232 6.121890 7.460172 8.471824 8.316564 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056315 45 H 3.462845 4.491217 5.717421 6.141687 5.436735 46 H 3.324166 3.653798 4.733137 5.437924 5.221191 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192119 3.927100 4.233657 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026391 4.977362 0.000000 35 H 2.834331 7.123833 4.781306 3.478078 0.000000 36 H 7.859559 8.747111 8.548856 5.221553 5.207273 37 H 9.149650 8.385475 9.278745 5.635447 6.817828 38 H 11.045388 9.135746 10.909083 7.025656 8.942893 39 H 9.444224 7.408472 9.509056 5.021443 8.084458 40 H 7.128775 6.481511 7.589355 2.755690 5.630272 41 H 3.369568 5.286250 4.249568 3.171777 4.523269 42 H 3.390737 7.995263 4.866337 6.933455 6.065732 43 H 2.136404 8.009647 4.124304 6.557336 4.577998 44 H 2.810310 5.155505 2.679640 3.643638 2.559923 45 H 4.108170 4.599317 3.788105 2.557236 3.021674 46 H 4.247585 7.421941 6.262562 2.649823 3.062937 47 H 4.427274 8.598619 6.839959 3.879412 2.513092 48 H 3.063720 7.888858 5.746284 3.745139 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312678 0.000000 38 H 4.712654 2.456982 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763447 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807123 10.090430 7.331124 5.431315 42 H 11.095782 12.250097 13.924506 11.573583 9.489899 43 H 9.732359 11.175754 13.144299 11.547121 9.237950 44 H 6.033357 7.108775 9.063409 8.308017 6.114570 45 H 4.831128 5.527592 7.345622 6.680190 4.606876 46 H 5.808384 6.877572 8.454210 6.377334 4.041397 47 H 5.372547 6.965294 8.864662 7.544029 5.156729 48 H 6.703198 8.112409 9.924596 8.087611 5.702762 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772105 0.000000 46 H 3.494727 6.392316 6.055869 4.767122 4.408842 47 H 4.896414 6.871725 5.983256 4.908317 4.823646 48 H 3.556900 5.129990 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188032809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2930 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000027 0.000000327 0.000000216 2 9 0.000000299 0.000000909 0.000000496 3 9 -0.000000132 0.000000590 0.000000030 4 8 -0.000000047 0.000000032 -0.000000115 5 7 0.000000369 -0.000000179 0.000000678 6 7 0.000000400 -0.000000384 0.000000219 7 7 0.000000905 -0.000000253 0.000000656 8 7 -0.000000052 -0.000000036 -0.000000186 9 7 -0.000000414 -0.000001810 -0.000000933 10 6 0.000000567 -0.000000476 0.000000381 11 6 0.000000554 -0.000000158 0.000000564 12 6 0.000000522 0.000000260 0.000000316 13 6 0.000000063 0.000000306 0.000000217 14 6 -0.000000053 0.000000403 0.000000041 15 6 -0.000000463 0.000000723 -0.000000146 16 6 -0.000000260 0.000000279 0.000000044 17 6 -0.000000073 0.000000071 -0.000000172 18 6 -0.000000175 -0.000000249 -0.000000094 19 6 -0.000000439 -0.000001491 -0.000000867 20 6 -0.000000191 -0.000000507 -0.000000449 21 6 -0.000000179 -0.000000750 -0.000000444 22 6 -0.000000303 -0.000001021 -0.000000492 23 6 -0.000000218 -0.000001256 -0.000000594 24 6 -0.000000394 -0.000000969 -0.000000720 25 6 -0.000000424 -0.000000567 -0.000000531 26 6 0.000000095 0.000000525 0.000000140 27 6 -0.000000023 0.000000417 0.000000106 28 6 -0.000000109 0.000000732 0.000000077 29 6 0.000000106 0.000000939 0.000000372 30 6 0.000000153 0.000001017 0.000000589 31 6 0.000000093 0.000000892 0.000000260 32 1 0.000000657 -0.000000799 0.000000403 33 1 0.000000631 0.000000313 0.000000662 34 1 -0.000000136 -0.000000090 -0.000000057 35 1 0.000000060 0.000000749 0.000000231 36 1 -0.000000106 -0.000000037 -0.000000123 37 1 -0.000000023 -0.000000692 -0.000000229 38 1 -0.000000168 -0.000001232 -0.000000495 39 1 -0.000000464 -0.000001078 -0.000000793 40 1 -0.000000351 -0.000000526 -0.000000472 41 1 -0.000000161 0.000000241 -0.000000025 42 1 0.000000074 0.000001127 0.000000400 43 1 0.000000274 0.000001263 0.000000621 44 1 0.000000449 0.000000326 0.000000587 45 1 0.000000322 0.000000008 0.000000289 46 1 -0.000000437 0.000000482 -0.000000300 47 1 -0.000000455 0.000000788 -0.000000235 48 1 -0.000000371 0.000000839 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000530 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 0.000000045 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= -1.96D-11 DEPred=-1.35D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.88763944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 -0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84269 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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=-1.560245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815037 2.790371 3 9 0 2.386536 9.352723 -0.045694 4 8 0 1.084104 8.429511 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119617 10.938329 5.949385 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488455 7.380325 6.491851 9 7 0 3.765265 4.201929 11.975031 10 6 0 3.039181 11.819602 5.596143 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438749 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351950 8.342817 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474116 7.894579 5.808752 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684199 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820331 5.789951 10.913494 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266345 5.347891 9.013791 25 6 0 1.326205 5.922798 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298757 9.714397 0.656570 29 6 0 0.333104 10.497240 0.042741 30 6 0 -0.785515 10.862266 0.785313 31 6 0 -0.896475 10.436320 2.099191 32 1 0 3.993492 11.875790 6.102702 33 1 0 0.819232 12.621143 3.514916 34 1 0 0.904848 7.986688 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020145 6.779494 10.485424 38 1 0 0.631334 5.743142 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677233 2.417920 42 1 0 0.455429 10.811357 -0.987685 43 1 0 -1.573380 11.472714 0.357953 44 1 0 -0.940697 11.088948 4.832314 45 1 0 -0.255090 10.114675 6.144216 46 1 0 -0.485818 6.497251 3.634455 47 1 0 -2.261072 6.515254 3.636678 48 1 0 -1.369393 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889968 5.610908 2.849371 0.000000 6 N 5.931009 5.191591 6.206961 3.088518 1.350426 7 N 7.631358 5.337293 5.675141 4.507057 2.192135 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150262 9.016919 10.175140 10 C 7.212568 5.853094 6.192073 4.070749 2.082826 11 C 6.597615 4.029097 5.271993 3.817855 1.345972 12 C 4.088576 3.016212 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809642 5.598245 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923942 18 C 2.543405 6.357610 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250044 7.982082 9.174994 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733153 10.833272 6.075908 7.048713 22 C 6.074299 9.959008 11.629709 6.963138 7.959516 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317117 9.905927 5.611652 7.147287 25 C 4.981844 7.997371 8.968442 4.473580 6.123585 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594937 4.078694 1.344339 4.034951 4.685623 29 C 7.842459 3.617508 2.352515 4.948575 5.159373 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837466 4.794719 3.124972 33 H 6.782696 3.424328 5.081039 4.308428 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239586 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363601 6.578011 7.298267 38 H 6.770949 10.821212 12.678323 7.984225 8.807376 39 H 7.122507 9.756654 9.743987 5.799726 7.475661 40 H 4.925973 7.377589 7.958782 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875956 4.504995 2.596948 5.992849 6.128866 43 H 7.371089 2.555355 4.509793 5.768628 5.449575 44 H 4.153637 2.315878 6.154667 3.361514 2.072641 45 H 3.494988 3.844204 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186464 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186711 11.276841 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962246 0.000000 11 C 2.203732 1.321983 5.672333 11.349266 2.086854 12 C 2.433712 3.603048 3.376433 10.050669 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172544 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028374 8.039320 2.306679 7.760711 7.344404 18 C 5.242639 7.370877 1.378628 6.862796 6.549235 19 C 8.252518 10.400530 6.487083 1.163107 9.112897 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268860 9.520634 4.877820 3.510173 8.339916 23 C 7.197306 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659275 26 C 4.030777 4.384340 4.428572 11.349541 4.665400 27 C 4.406745 4.500218 5.184423 11.515256 4.793938 28 C 5.494152 5.080836 6.533952 12.828816 5.644497 29 C 6.186649 5.536351 7.209795 13.920855 6.317576 30 C 5.925640 5.438110 6.691542 13.794182 6.220039 31 C 4.916586 4.881698 5.366661 12.575042 5.443486 32 H 2.100892 2.150984 6.359913 9.665633 1.081882 33 H 3.232569 2.148952 6.167525 12.293731 3.146768 34 H 3.251700 5.040926 1.913831 8.166088 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897799 8.927703 3.350617 7.717066 8.197393 37 H 6.908666 9.115452 4.073366 5.635861 8.110850 38 H 8.098128 10.329708 5.836085 3.492406 9.136820 39 H 6.639073 8.699331 4.891983 3.494773 7.502371 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196351 4.568172 4.926722 10.706381 4.597908 42 H 7.135025 6.263848 8.282896 14.922183 7.144168 43 H 6.722195 6.106771 7.453148 14.707887 6.988182 44 H 3.261296 3.957247 4.088089 10.981599 4.117854 45 H 2.521030 4.186617 2.766221 9.226170 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347087 19 C 10.386744 8.973214 8.930554 8.920799 9.263591 20 C 7.394469 5.368948 5.284207 4.933881 5.478598 21 C 8.381614 6.411722 6.529590 6.146629 6.769433 22 C 9.262772 7.492131 7.596454 7.344969 7.885375 23 C 9.267940 7.684050 7.631080 7.543969 7.934405 24 C 8.384581 6.840135 6.599862 6.599407 6.872797 25 C 7.406763 5.641336 5.344385 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714870 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424465 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747422 5.877625 4.951777 5.672066 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098433 8.352978 8.558072 8.275878 8.863999 39 H 8.636396 7.297495 6.941211 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790864 41 H 4.034885 3.827191 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021265 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248107 5.757349 10.294211 6.764966 27 C 4.872626 7.237430 6.552720 10.525251 7.368942 28 C 6.127442 8.530598 7.905709 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223348 7.968249 12.734348 9.098614 31 C 4.533759 6.861609 6.616153 11.494362 7.770744 32 H 6.769873 7.943542 7.060144 8.909868 7.156914 33 H 5.732499 7.626446 7.224898 11.301360 8.089862 34 H 2.428736 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671498 13.629895 9.876668 44 H 3.382597 5.142274 5.011110 9.887902 6.132716 45 H 2.554875 3.925598 3.539292 8.134945 4.485699 46 H 2.767097 4.797418 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038007 9.079502 9.034265 7.925740 6.715100 27 C 8.701219 9.609102 9.364005 8.141991 7.057324 28 C 10.084501 10.992481 10.722787 9.478699 8.418507 29 C 10.848534 11.856189 11.712665 10.522973 9.381378 30 C 10.332896 11.440593 11.459996 10.364846 9.134179 31 C 8.979205 10.110792 10.191783 9.149166 7.886785 32 H 7.930557 8.381533 8.115105 7.353294 6.843829 33 H 9.104159 10.069962 10.132473 9.232116 8.174417 34 H 5.107213 6.002235 5.849498 4.732815 3.539548 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668636 7.394866 6.411503 42 H 11.925698 12.922296 12.749782 11.539428 10.419762 43 H 11.064797 12.224692 12.326939 11.277432 10.014070 44 H 7.097197 8.255988 8.569511 7.792920 6.556451 45 H 5.425970 6.527310 6.827120 6.108545 4.918092 46 H 6.441717 7.429044 7.308098 6.150828 4.920401 47 H 6.779216 7.935562 8.090679 7.125558 5.813459 48 H 7.832419 8.935366 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635153 5.625561 6.449308 7.212626 7.220856 33 H 3.166478 3.691038 4.104785 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516526 11.167029 10.526929 38 H 10.057756 10.632972 12.018668 12.853062 12.391359 39 H 8.148495 8.179864 9.462075 10.598627 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991262 4.056314 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324161 3.653792 4.733131 5.437919 5.221186 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026379 4.977346 0.000000 35 H 2.834333 7.123831 4.781309 3.478078 0.000000 36 H 7.859564 8.747110 8.548875 5.221554 5.207273 37 H 9.149676 8.385526 9.278801 5.635469 6.817837 38 H 11.045406 9.135772 10.909117 7.025671 8.942898 39 H 9.444198 7.408346 9.508976 5.021416 8.084451 40 H 7.128748 6.481394 7.589274 2.755647 5.630265 41 H 3.369568 5.286256 4.249542 3.171776 4.523268 42 H 3.390737 7.995280 4.866323 6.933455 6.065734 43 H 2.136404 8.009662 4.124306 6.557336 4.578001 44 H 2.810310 5.155505 2.679647 3.643636 2.559924 45 H 4.108170 4.599315 3.788109 2.557234 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807145 10.090446 7.331093 5.431279 42 H 11.095784 12.250121 13.924523 11.573557 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033373 7.108822 9.063438 8.307974 6.114522 45 H 4.831140 5.527642 7.345652 6.680144 4.606820 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372537 6.965273 8.864651 7.544062 5.156767 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871726 5.983258 4.908321 4.823644 48 H 3.556903 5.129990 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191788899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000115 0.000000455 -0.000000011 2 9 0.000000283 0.000000899 0.000000546 3 9 -0.000000146 0.000000603 0.000000018 4 8 -0.000000113 0.000000031 -0.000000051 5 7 0.000000686 0.000000041 0.000000229 6 7 0.000000468 -0.000000401 0.000000432 7 7 0.000000558 -0.000000209 0.000000426 8 7 -0.000000273 -0.000000034 -0.000000083 9 7 -0.000000422 -0.000001818 -0.000000936 10 6 0.000000634 -0.000000727 0.000000566 11 6 0.000000513 0.000000060 0.000000676 12 6 0.000000265 0.000000069 0.000000379 13 6 0.000000078 0.000000344 0.000000061 14 6 -0.000000105 0.000000542 0.000000062 15 6 -0.000000323 0.000000648 -0.000000162 16 6 0.000000033 0.000000243 -0.000000030 17 6 -0.000000061 -0.000000029 -0.000000035 18 6 -0.000000039 -0.000000170 -0.000000290 19 6 -0.000000552 -0.000001418 -0.000000968 20 6 -0.000000235 -0.000000533 -0.000000346 21 6 -0.000000107 -0.000000732 -0.000000324 22 6 -0.000000033 -0.000001127 -0.000000557 23 6 -0.000000348 -0.000001186 -0.000000662 24 6 -0.000000440 -0.000001003 -0.000000549 25 6 -0.000000273 -0.000000738 -0.000000472 26 6 0.000000077 0.000000533 0.000000215 27 6 -0.000000120 0.000000500 0.000000124 28 6 -0.000000004 0.000000615 0.000000249 29 6 0.000000073 0.000000987 0.000000300 30 6 0.000000156 0.000001060 0.000000440 31 6 0.000000228 0.000000750 0.000000540 32 1 0.000000693 -0.000000775 0.000000396 33 1 0.000000711 0.000000223 0.000000756 34 1 -0.000000090 -0.000000083 -0.000000143 35 1 -0.000000013 0.000000693 0.000000211 36 1 -0.000000084 -0.000000071 -0.000000036 37 1 -0.000000074 -0.000000595 -0.000000231 38 1 -0.000000157 -0.000001189 -0.000000540 39 1 -0.000000534 -0.000001096 -0.000000793 40 1 -0.000000407 -0.000000514 -0.000000542 41 1 -0.000000140 0.000000253 -0.000000094 42 1 0.000000069 0.000001124 0.000000387 43 1 0.000000253 0.000001266 0.000000624 44 1 0.000000454 0.000000355 0.000000495 45 1 0.000000337 -0.000000007 0.000000329 46 1 -0.000000503 0.000000482 -0.000000324 47 1 -0.000000484 0.000000812 -0.000000204 48 1 -0.000000371 0.000000867 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 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= -1.96D-11 DEPred=-1.56D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.78916786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 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-0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.437620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965197 7.978187 6.697039 2 9 0 -1.998398 10.815027 2.790369 3 9 0 2.386547 9.352735 -0.045688 4 8 0 1.084110 8.429515 4.475450 5 7 0 1.111871 11.211070 5.092799 6 7 0 2.119615 10.938341 5.949374 7 7 0 2.690744 12.639421 4.570854 8 7 0 -0.488452 7.380319 6.491849 9 7 0 3.765253 4.201902 11.975028 10 6 0 3.039168 11.819626 5.596135 11 6 0 1.470153 12.222816 4.280616 12 6 0 -0.110309 10.438748 5.112235 13 6 0 -0.053781 9.196367 4.180117 14 6 0 -1.351943 8.342811 4.378000 15 6 0 -1.367092 7.117272 3.454777 16 6 0 -1.474111 7.894575 5.808750 17 6 0 -2.183376 7.277748 8.053092 18 6 0 -0.863480 7.031233 7.771735 19 6 0 2.981011 4.684178 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110065 6.365507 10.063860 22 6 0 0.820348 5.789985 10.913499 23 6 0 2.016636 5.276161 10.391300 24 6 0 2.266320 5.347835 9.013784 25 6 0 1.326184 5.922749 8.172832 26 6 0 0.068958 9.647074 2.728424 27 6 0 1.185580 9.288441 1.971347 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333109 10.497242 0.042743 30 6 0 -0.785512 10.862262 0.785313 31 6 0 -0.896473 10.436316 2.099191 32 1 0 3.993482 11.875819 6.102688 33 1 0 0.819196 12.621165 3.514932 34 1 0 0.904854 7.986688 5.328333 35 1 0 -2.211276 8.976478 4.142129 36 1 0 -2.733572 7.069900 8.959583 37 1 0 -1.020105 6.779572 10.485432 38 1 0 0.631367 5.743209 11.980539 39 1 0 3.191562 4.950815 8.609996 40 1 0 1.514917 5.971639 7.106314 41 1 0 1.959759 8.677242 2.417924 42 1 0 0.455434 10.811359 -0.987683 43 1 0 -1.573380 11.472706 0.357952 44 1 0 -0.940706 11.088940 4.832315 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485802 6.497246 3.634460 47 1 0 -2.261056 6.515244 3.636675 48 1 0 -1.369374 7.424931 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923863 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794724 0.000000 5 N 5.444960 3.889962 5.610906 2.849375 0.000000 6 N 5.931005 5.191585 6.206946 3.088516 1.350426 7 N 7.631344 5.337283 5.675148 4.507071 2.192134 8 N 2.556133 5.270495 7.409146 2.763988 4.380985 9 N 9.349676 12.700829 13.150267 9.016923 10.175163 10 C 7.212561 5.853086 6.192063 4.070755 2.082825 11 C 6.597598 4.029088 5.272007 3.817870 1.345972 12 C 4.088562 3.016211 5.832486 2.422633 1.445885 13 C 4.036730 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715827 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343722 9.527855 4.980216 5.923935 18 C 2.543405 6.357605 8.778619 4.076002 5.343196 19 C 8.189468 11.583981 12.250049 7.982085 9.175015 20 C 3.983144 7.641961 9.476520 4.753337 6.055177 21 C 4.699787 8.733138 10.833262 6.075895 7.048692 22 C 6.074300 9.958997 11.629701 6.963128 7.959503 23 C 6.765143 10.226128 11.210977 6.768347 8.007237 24 C 6.297208 9.317129 9.905943 5.611670 7.147335 25 C 4.981841 7.997383 8.968458 4.473601 6.123632 26 C 5.266990 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594934 4.078694 1.344339 4.034951 4.685620 29 C 7.842456 3.617508 2.352515 4.948575 5.159369 30 C 6.929460 2.343837 3.609875 4.799048 4.719763 31 C 5.609119 1.354765 4.068523 3.687353 3.687191 32 H 7.997999 6.928157 6.837450 4.794722 3.124972 33 H 6.782675 3.424319 5.081067 4.308447 2.136281 34 H 4.104962 4.782220 5.739477 0.977567 3.239594 35 H 2.844740 2.291906 6.230519 3.357059 4.115881 36 H 2.449029 7.254354 10.607632 6.044062 6.847535 37 H 4.424023 8.743909 11.363580 6.577987 7.298218 38 H 6.770951 10.821194 12.678308 7.984208 8.807347 39 H 7.122504 9.756676 9.744015 5.799757 7.475733 40 H 4.925968 7.377613 7.958812 3.626043 5.627461 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875952 4.504996 2.596948 5.992849 6.128861 43 H 7.371081 2.555354 4.509793 5.768628 5.449569 44 H 4.153618 2.315877 6.154668 3.361514 2.072641 45 H 3.494976 3.844206 6.773014 2.723600 2.043562 46 H 4.209510 4.652276 5.472449 2.627841 5.186467 47 H 3.464368 4.390144 6.573536 3.944377 5.962190 48 H 4.611220 3.469287 4.882163 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444751 6.438607 0.000000 9 N 9.186742 11.276883 7.632927 0.000000 10 C 1.321749 1.358184 5.740545 9.962288 0.000000 11 C 2.203732 1.321983 5.672343 11.349296 2.086854 12 C 2.433712 3.603047 3.376436 10.050679 3.472778 13 C 3.299757 4.420375 2.971712 10.014506 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731837 15 C 5.742883 6.943038 3.172540 10.365086 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985058 17 C 6.028374 8.039314 2.306679 7.760708 7.344403 18 C 5.242647 7.370883 1.378628 6.862795 6.549245 19 C 8.252548 10.400567 6.487082 1.163107 9.112937 20 C 5.632520 7.872646 2.462875 5.393381 6.856327 21 C 6.543032 8.796570 3.732597 4.832374 7.721765 22 C 7.268851 9.520625 4.877818 3.510173 8.339909 23 C 7.197332 9.410080 5.090055 2.592275 8.176559 24 C 6.376981 8.549093 4.252048 3.511257 7.359463 25 C 5.543416 7.742735 2.871083 4.833949 6.659342 26 C 4.030768 4.384341 4.428573 11.349545 4.665394 27 C 4.406732 4.500224 5.184424 11.515260 4.793931 28 C 5.494138 5.080839 6.533952 12.828820 5.644487 29 C 6.186636 5.536349 7.209795 13.920860 6.317564 30 C 5.925629 5.438103 6.691542 13.794186 6.220027 31 C 4.916577 4.881692 5.366661 12.575045 5.443477 32 H 2.100893 2.150984 6.359929 9.665685 1.081882 33 H 3.232569 2.148952 6.167532 12.293758 3.146768 34 H 3.251706 5.040942 1.913833 8.166091 4.395273 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897797 8.927693 3.350617 7.717062 8.197390 37 H 6.908619 9.115397 4.073359 5.635861 8.110799 38 H 8.098100 10.329676 5.836081 3.492405 9.136792 39 H 6.639160 8.699434 4.891987 3.494772 7.502476 40 H 5.135396 7.229830 2.524962 5.648040 6.229200 41 H 4.196339 4.568184 4.926725 10.706387 4.597905 42 H 7.135011 6.263845 8.282896 14.922188 7.144155 43 H 6.722185 6.106760 7.453147 14.707891 6.988170 44 H 3.261298 3.957244 4.088088 10.981607 4.117854 45 H 2.521034 4.186617 2.766224 9.226178 3.749586 46 H 5.645383 6.978079 2.990735 9.638732 6.678421 47 H 6.640982 7.930861 3.470231 10.544955 7.750376 48 H 6.088564 6.954196 4.179700 11.327544 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899030 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969496 2.522785 1.504289 2.481299 17 C 7.213429 4.789381 4.818320 3.915602 4.672962 18 C 6.677297 4.387638 4.271198 3.671004 4.347085 19 C 10.386771 8.973223 8.930558 8.920798 9.263581 20 C 7.394479 5.368948 5.284208 4.933880 5.478595 21 C 8.381592 6.411699 6.529576 6.146625 6.769434 22 C 9.262759 7.492115 7.596444 7.344965 7.885373 23 C 9.267962 7.684057 7.631083 7.543967 7.934397 24 C 8.384637 6.840164 6.599879 6.599409 6.872783 25 C 7.406816 5.641366 5.344403 5.237348 5.562433 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744898 3.587159 2.534395 3.622874 3.664789 28 C 4.410804 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354288 5.125957 5.094788 30 C 4.376788 4.399718 3.851666 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400234 2.662677 1.923721 2.474487 3.070477 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131211 5.747411 5.877621 4.951777 5.672071 37 H 8.621487 6.564186 6.821413 6.313046 7.047308 38 H 10.098401 8.352950 8.558056 8.275872 8.864001 39 H 8.636480 7.297540 6.941238 7.075229 7.214648 40 H 6.860306 5.154879 4.628424 4.613571 4.790842 41 H 4.034901 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058328 43 H 5.021260 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084853 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028859 2.502931 3.717873 1.403121 22 C 5.979322 4.406555 3.774474 2.452408 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452724 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248104 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127441 8.530597 7.905708 11.859852 8.748798 29 C 6.579268 8.992415 8.554669 12.912223 9.548910 30 C 5.875054 8.223344 7.968247 12.734352 9.098614 31 C 4.533756 6.861604 6.616150 11.494365 7.770743 32 H 6.769880 7.943545 7.060157 8.909916 7.156937 33 H 5.732496 7.626431 7.224896 11.301384 8.089868 34 H 2.428736 4.179004 3.163876 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607545 2.940497 37 H 4.829151 2.741834 2.729838 4.583250 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059092 9.631007 13.929499 10.619067 43 H 6.521049 8.785497 8.671495 13.629898 9.876667 44 H 3.382590 5.142258 5.011102 9.887909 6.132714 45 H 2.554874 3.925587 3.539287 8.134952 4.485698 46 H 2.767096 4.797421 4.188655 8.574370 5.084861 47 H 2.690678 4.482431 4.395246 9.434622 5.581534 48 H 3.436327 5.707079 5.403613 10.242136 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034268 7.925756 6.715116 27 C 8.701207 9.609093 9.364008 8.142008 7.057341 28 C 10.084490 10.992473 10.722790 9.478715 8.418523 29 C 10.848522 11.856180 11.712668 10.522988 9.381393 30 C 10.332883 11.440583 11.459998 10.364860 9.134193 31 C 8.979192 10.110781 10.191785 9.149180 7.886800 32 H 7.930544 8.381531 8.115146 7.353376 6.843904 33 H 9.104134 10.069947 10.132492 9.232165 8.174464 34 H 5.107202 6.002227 5.849500 4.732831 3.539568 35 H 6.804348 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288417 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668640 7.394884 6.411522 42 H 11.925686 12.922287 12.749785 11.539443 10.419777 43 H 11.064783 12.224681 12.326941 11.277445 10.014083 44 H 7.097172 8.255970 8.569515 7.792944 6.556476 45 H 5.425945 6.527292 6.827125 6.108572 4.918122 46 H 6.441717 7.429041 7.308087 6.150809 4.920382 47 H 6.779225 7.935567 8.090670 7.125537 5.813438 48 H 7.832418 8.935363 8.935481 7.822513 6.540314 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220842 33 H 3.166492 3.691062 4.104810 4.099198 3.622105 34 H 3.196111 3.611471 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302283 8.313670 9.601724 10.033008 9.219308 37 H 8.341451 9.145989 10.516503 11.167006 10.526904 38 H 10.057739 10.632956 12.018652 12.853045 12.391342 39 H 8.148521 8.179892 9.462102 10.598653 10.582438 40 H 5.896231 6.121889 7.460171 8.471823 8.316563 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717421 6.141687 5.436735 46 H 3.324165 3.653797 4.733137 5.437924 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026389 4.977363 0.000000 35 H 2.834331 7.123833 4.781305 3.478078 0.000000 36 H 7.859559 8.747112 8.548856 5.221553 5.207273 37 H 9.149650 8.385477 9.278745 5.635448 6.817828 38 H 11.045388 9.135746 10.909083 7.025657 8.942893 39 H 9.444223 7.408465 9.509052 5.021442 8.084458 40 H 7.128774 6.481504 7.589352 2.755688 5.630272 41 H 3.369568 5.286247 4.249569 3.171777 4.523268 42 H 3.390737 7.995262 4.866340 6.933455 6.065732 43 H 2.136404 8.009647 4.124306 6.557336 4.577998 44 H 2.810311 5.155505 2.679639 3.643637 2.559922 45 H 4.108171 4.599317 3.788105 2.557235 3.021673 46 H 4.247584 7.421939 6.262563 2.649824 3.062937 47 H 4.427274 8.598618 6.839960 3.879412 2.513093 48 H 3.063720 7.888857 5.746286 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312677 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807124 10.090431 7.331123 5.431314 42 H 11.095782 12.250097 13.924507 11.573583 9.489899 43 H 9.732359 11.175754 13.144299 11.547120 9.237950 44 H 6.033357 7.108775 9.063408 8.308014 6.114567 45 H 4.831128 5.527593 7.345622 6.680187 4.606873 46 H 5.808385 6.877573 8.454211 6.377336 4.041400 47 H 5.372547 6.965293 8.864662 7.544031 5.156731 48 H 6.703198 8.112409 9.924596 8.087613 5.702764 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494726 6.392316 6.055868 4.767122 4.408841 47 H 4.896414 6.871726 5.983257 4.908317 4.823646 48 H 3.556901 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188841021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3053 2483. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000045 0.000000328 0.000000196 2 9 0.000000271 0.000000919 0.000000524 3 9 -0.000000152 0.000000590 0.000000054 4 8 -0.000000034 0.000000040 -0.000000063 5 7 0.000000319 -0.000000245 0.000000725 6 7 0.000000398 -0.000000386 0.000000130 7 7 0.000000967 -0.000000273 0.000000750 8 7 -0.000000052 -0.000000028 -0.000000211 9 7 -0.000000442 -0.000001787 -0.000000955 10 6 0.000000595 -0.000000379 0.000000355 11 6 0.000000651 -0.000000156 0.000000544 12 6 0.000000461 0.000000262 0.000000349 13 6 0.000000032 0.000000268 0.000000234 14 6 -0.000000084 0.000000456 0.000000040 15 6 -0.000000426 0.000000703 -0.000000150 16 6 -0.000000216 0.000000302 0.000000008 17 6 -0.000000111 0.000000038 -0.000000103 18 6 -0.000000263 -0.000000191 -0.000000157 19 6 -0.000000338 -0.000001563 -0.000000781 20 6 -0.000000201 -0.000000531 -0.000000387 21 6 -0.000000186 -0.000000747 -0.000000355 22 6 -0.000000341 -0.000001010 -0.000000483 23 6 -0.000000254 -0.000001228 -0.000000624 24 6 -0.000000354 -0.000000983 -0.000000733 25 6 -0.000000377 -0.000000597 -0.000000569 26 6 0.000000041 0.000000523 0.000000222 27 6 0.000000032 0.000000416 0.000000049 28 6 -0.000000095 0.000000749 0.000000043 29 6 0.000000067 0.000000932 0.000000410 30 6 0.000000203 0.000001014 0.000000519 31 6 0.000000097 0.000000921 0.000000247 32 1 0.000000627 -0.000000800 0.000000385 33 1 0.000000598 0.000000310 0.000000628 34 1 -0.000000122 -0.000000085 -0.000000110 35 1 0.000000036 0.000000726 0.000000231 36 1 -0.000000075 -0.000000030 -0.000000155 37 1 -0.000000023 -0.000000689 -0.000000241 38 1 -0.000000169 -0.000001235 -0.000000496 39 1 -0.000000457 -0.000001076 -0.000000798 40 1 -0.000000358 -0.000000508 -0.000000497 41 1 -0.000000134 0.000000220 -0.000000025 42 1 0.000000071 0.000001121 0.000000419 43 1 0.000000286 0.000001253 0.000000634 44 1 0.000000429 0.000000336 0.000000564 45 1 0.000000320 -0.000000020 0.000000292 46 1 -0.000000446 0.000000471 -0.000000304 47 1 -0.000000462 0.000000799 -0.000000225 48 1 -0.000000373 0.000000850 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000051 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.23D-11 DEPred=-1.44D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.57835215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 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0.00001 -1.77012 D66 1.34322 0.00000 0.00000 0.00001 0.00001 1.34323 D67 0.30180 0.00000 0.00000 0.00001 0.00001 0.30182 D68 -2.86803 0.00000 0.00000 0.00001 0.00001 -2.86802 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86915 0.00000 0.00000 0.00004 0.00004 2.86918 D74 -0.27378 0.00000 0.00000 0.00004 0.00004 -0.27374 D75 -0.28846 0.00000 0.00000 0.00004 0.00004 -0.28842 D76 2.85180 0.00000 0.00000 0.00004 0.00004 2.85184 D77 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D83 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14031 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.773336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815037 2.790370 3 9 0 2.386535 9.352721 -0.045694 4 8 0 1.084103 8.429511 4.475447 5 7 0 1.111882 11.211060 5.092801 6 7 0 2.119615 10.938328 5.949388 7 7 0 2.690777 12.639385 4.570852 8 7 0 -0.488456 7.380326 6.491851 9 7 0 3.765267 4.201933 11.975030 10 6 0 3.039182 11.819598 5.596146 11 6 0 1.470184 12.222791 4.280608 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053786 9.196368 4.180117 14 6 0 -1.351951 8.342818 4.378003 15 6 0 -1.367109 7.117281 3.454777 16 6 0 -1.474117 7.894579 5.808752 17 6 0 -2.183383 7.277738 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981023 4.684202 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110088 6.365464 10.063854 22 6 0 0.820329 5.789948 10.913493 23 6 0 2.016643 5.276178 10.391301 24 6 0 2.266348 5.347897 9.013791 25 6 0 1.326208 5.922803 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288435 1.971344 28 6 0 1.298756 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862266 0.785312 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875786 6.102707 33 1 0 0.819238 12.621140 3.514914 34 1 0 0.904847 7.986689 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020149 6.779486 10.485423 38 1 0 0.631331 5.743136 11.980529 39 1 0 3.191610 4.950919 8.610008 40 1 0 1.514958 5.971728 7.106326 41 1 0 1.959747 8.677232 2.417919 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573380 11.472714 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255091 10.114676 6.144215 46 1 0 -0.485820 6.497252 3.634454 47 1 0 -2.261074 6.515255 3.636678 48 1 0 -1.369395 7.424941 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889970 5.610909 2.849370 0.000000 6 N 5.931008 5.191592 6.206964 3.088518 1.350426 7 N 7.631359 5.337295 5.675141 4.507054 2.192135 8 N 2.556132 5.270496 7.409144 2.763985 4.380975 9 N 9.349678 12.700826 13.150260 9.016918 10.175136 10 C 7.212567 5.853096 6.192075 4.070748 2.082826 11 C 6.597617 4.029099 5.271992 3.817852 1.345972 12 C 4.088577 3.016212 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232562 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923943 18 C 2.543405 6.357610 8.778618 4.076002 5.343194 19 C 8.189469 11.583979 12.250042 7.982081 9.174991 20 C 3.983144 7.641963 9.476517 4.753335 6.055167 21 C 4.699786 8.733155 10.833273 6.075909 7.048714 22 C 6.074299 9.959009 11.629709 6.963139 7.959517 23 C 6.765145 10.226127 11.210972 6.768343 8.007217 24 C 6.297210 9.317116 9.905924 5.611650 7.147281 25 C 4.981844 7.997369 8.968440 4.473578 6.123579 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929467 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837471 4.794719 3.124972 33 H 6.782699 3.424331 5.081034 4.308425 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239584 35 H 2.844741 2.291909 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044064 6.847544 37 H 4.424021 8.743940 11.363603 6.578014 7.298272 38 H 6.770949 10.821214 12.678324 7.984226 8.807378 39 H 7.122508 9.756652 9.743983 5.799723 7.475652 40 H 4.925973 7.377587 7.958778 3.625997 5.627375 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371090 2.555355 4.509793 5.768628 5.449577 44 H 4.153641 2.315878 6.154666 3.361514 2.072642 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472442 2.627842 5.186464 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186706 11.276834 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962238 0.000000 11 C 2.203732 1.321983 5.672331 11.349261 2.086854 12 C 2.433712 3.603048 3.376433 10.050668 3.472778 13 C 3.299760 4.420370 2.971711 10.014501 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172545 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760711 7.344403 18 C 5.242636 7.370876 1.378628 6.862796 6.549233 19 C 8.252513 10.400523 6.487083 1.163107 9.112890 20 C 5.632501 7.872627 2.462875 5.393382 6.856304 21 C 6.543050 8.796590 3.732601 4.832374 7.721781 22 C 7.268858 9.520633 4.877821 3.510173 8.339914 23 C 7.197301 9.410043 5.090056 2.592275 8.176518 24 C 6.376913 8.549014 4.252045 3.511258 7.359381 25 C 5.543349 7.742662 2.871079 4.833950 6.659265 26 C 4.030779 4.384341 4.428572 11.349540 4.665402 27 C 4.406747 4.500218 5.184422 11.515254 4.793940 28 C 5.494155 5.080836 6.533951 12.828814 5.644500 29 C 6.186652 5.536353 7.209795 13.920854 6.317579 30 C 5.925643 5.438113 6.691542 13.794181 6.220042 31 C 4.916588 4.881699 5.366661 12.575041 5.443488 32 H 2.100892 2.150984 6.359910 9.665624 1.081882 33 H 3.232569 2.148952 6.167524 12.293726 3.146768 34 H 3.251699 5.040923 1.913830 8.166087 4.395260 35 H 5.086417 6.134393 3.322203 10.948505 6.145305 36 H 6.897797 8.927703 3.350617 7.717067 8.197392 37 H 6.908669 9.115456 4.073367 5.635860 8.110853 38 H 8.098128 10.329709 5.836086 3.492406 9.136820 39 H 6.639062 8.699318 4.891982 3.494773 7.502357 40 H 5.135293 7.229719 2.524954 5.648040 6.229084 41 H 4.196353 4.568171 4.926721 10.706380 4.597910 42 H 7.135028 6.263850 8.282895 14.922182 7.144171 43 H 6.722197 6.106774 7.453148 14.707886 6.988186 44 H 3.261296 3.957248 4.088090 10.981599 4.117854 45 H 2.521030 4.186618 2.766221 9.226170 3.749584 46 H 5.645384 6.978066 2.990743 9.638747 6.678416 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954193 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677295 4.387642 4.271200 3.671005 4.347087 19 C 10.386739 8.973213 8.930553 8.920799 9.263592 20 C 7.394467 5.368948 5.284207 4.933881 5.478599 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262772 7.492133 7.596455 7.344970 7.885375 23 C 9.267936 7.684049 7.631080 7.543969 7.934406 24 C 8.384573 6.840133 6.599860 6.599407 6.872798 25 C 7.406756 5.641333 5.344383 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664787 28 C 4.410793 4.728962 3.809607 4.770381 4.656373 29 C 4.714870 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874733 5.922516 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154472 36 H 8.131226 5.747423 5.877625 4.951777 5.672065 37 H 8.621546 6.564236 6.821441 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863999 39 H 8.636385 7.297490 6.941208 7.075224 7.214669 40 H 6.860210 5.154820 4.628386 4.613565 4.790867 41 H 4.034882 3.827191 2.725648 3.862784 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021268 5.080636 4.701049 5.099616 5.348147 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757349 10.294210 6.764965 27 C 4.872625 7.237430 6.552720 10.525250 7.368941 28 C 6.127442 8.530598 7.905709 11.859846 8.748797 29 C 6.579269 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968250 12.734348 9.098614 31 C 4.533759 6.861610 6.616153 11.494362 7.770744 32 H 6.769872 7.943540 7.060140 8.909859 7.156909 33 H 5.732499 7.626448 7.224898 11.301356 8.089861 34 H 2.428735 4.179005 3.163876 7.102968 3.776768 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034817 2.687435 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759356 6.901862 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521053 8.785503 8.671499 13.629894 9.876669 44 H 3.382599 5.142276 5.011111 9.887902 6.132717 45 H 2.554875 3.925599 3.539292 8.134945 4.485699 46 H 2.767097 4.797418 4.188658 8.574384 5.084868 47 H 2.690677 4.482422 4.395245 9.434634 5.581538 48 H 3.436327 5.707075 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034265 7.925738 6.715098 27 C 8.701219 9.609102 9.364004 8.141989 7.057322 28 C 10.084502 10.992482 10.722786 9.478697 8.418505 29 C 10.848535 11.856190 11.712664 10.522971 9.381376 30 C 10.332897 11.440594 11.459995 10.364844 9.134178 31 C 8.979207 10.110793 10.191783 9.149165 7.886784 32 H 7.930555 8.381530 8.115097 7.353283 6.843818 33 H 9.104161 10.069963 10.132470 9.232109 8.174411 34 H 5.107214 6.002236 5.849497 4.732813 3.539546 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668635 7.394863 6.411501 42 H 11.925699 12.922296 12.749782 11.539426 10.419760 43 H 11.064798 12.224693 12.326939 11.277431 10.014068 44 H 7.097200 8.255990 8.569511 7.792918 6.556449 45 H 5.425973 6.527312 6.827120 6.108543 4.918090 46 H 6.441717 7.429045 7.308099 6.150830 4.920403 47 H 6.779216 7.935562 8.090680 7.125560 5.813461 48 H 7.832419 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449312 7.212630 7.220860 33 H 3.166476 3.691034 4.104781 4.099179 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302287 8.313671 9.601725 10.033011 9.219313 37 H 8.341478 9.146014 10.516528 11.167032 10.526931 38 H 10.057757 10.632973 12.018670 12.853063 12.391361 39 H 8.148492 8.179860 9.462071 10.598623 10.582411 40 H 5.896197 6.121853 7.460138 8.471793 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056314 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007773 4.726863 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026377 4.977344 0.000000 35 H 2.834333 7.123831 4.781310 3.478078 0.000000 36 H 7.859565 8.747108 8.548878 5.221554 5.207273 37 H 9.149679 8.385528 9.278807 5.635471 6.817838 38 H 11.045408 9.135771 10.909119 7.025672 8.942898 39 H 9.444196 7.408330 9.508966 5.021413 8.084451 40 H 7.128745 6.481380 7.589265 2.755642 5.630264 41 H 3.369568 5.286258 4.249537 3.171776 4.523268 42 H 3.390737 7.995285 4.866321 6.933455 6.065735 43 H 2.136404 8.009666 4.124307 6.557336 4.578001 44 H 2.810310 5.155505 2.679649 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421936 6.262545 2.649830 3.062936 47 H 4.427274 8.598615 6.839955 3.879415 2.513095 48 H 3.063717 7.888863 5.746274 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302388 4.959813 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807147 10.090447 7.331089 5.431275 42 H 11.095785 12.250123 13.924525 11.573554 9.489869 43 H 9.732365 11.175783 13.144319 11.547094 9.237923 44 H 6.033376 7.108828 9.063442 8.307970 6.114518 45 H 4.831141 5.527647 7.345656 6.680140 4.606815 46 H 5.808380 6.877567 8.454210 6.377364 4.041432 47 H 5.372536 6.965272 8.864650 7.544065 5.156771 48 H 6.703192 8.112406 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392310 6.055863 4.767123 4.408842 47 H 4.896412 6.871726 5.983258 4.908322 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2192349018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2607 479. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000103 0.000000456 -0.000000020 2 9 0.000000288 0.000000895 0.000000549 3 9 -0.000000143 0.000000604 0.000000014 4 8 -0.000000104 0.000000027 -0.000000051 5 7 0.000000578 0.000000039 0.000000143 6 7 0.000000579 -0.000000462 0.000000573 7 7 0.000000478 -0.000000368 0.000000540 8 7 -0.000000273 -0.000000022 -0.000000131 9 7 -0.000000513 -0.000001761 -0.000001019 10 6 0.000000661 -0.000000580 0.000000421 11 6 0.000000650 0.000000220 0.000000635 12 6 0.000000208 0.000000012 0.000000376 13 6 0.000000072 0.000000320 0.000000047 14 6 -0.000000114 0.000000551 0.000000098 15 6 -0.000000315 0.000000650 -0.000000158 16 6 0.000000041 0.000000249 -0.000000044 17 6 -0.000000076 -0.000000026 -0.000000055 18 6 -0.000000038 -0.000000194 -0.000000216 19 6 -0.000000099 -0.000001699 -0.000000557 20 6 -0.000000204 -0.000000549 -0.000000293 21 6 -0.000000145 -0.000000690 -0.000000459 22 6 -0.000000302 -0.000001006 -0.000000478 23 6 -0.000000499 -0.000001096 -0.000000795 24 6 -0.000000411 -0.000000974 -0.000000860 25 6 -0.000000377 -0.000000694 -0.000000486 26 6 0.000000073 0.000000555 0.000000200 27 6 -0.000000129 0.000000507 0.000000126 28 6 0.000000011 0.000000596 0.000000279 29 6 0.000000068 0.000000997 0.000000290 30 6 0.000000149 0.000001062 0.000000444 31 6 0.000000246 0.000000731 0.000000563 32 1 0.000000660 -0.000000800 0.000000397 33 1 0.000000690 0.000000204 0.000000763 34 1 -0.000000092 -0.000000079 -0.000000147 35 1 -0.000000010 0.000000685 0.000000210 36 1 -0.000000070 -0.000000072 -0.000000034 37 1 -0.000000046 -0.000000602 -0.000000227 38 1 -0.000000127 -0.000001206 -0.000000468 39 1 -0.000000474 -0.000001135 -0.000000777 40 1 -0.000000403 -0.000000524 -0.000000522 41 1 -0.000000143 0.000000257 -0.000000099 42 1 0.000000071 0.000001126 0.000000378 43 1 0.000000247 0.000001269 0.000000623 44 1 0.000000454 0.000000365 0.000000483 45 1 0.000000346 -0.000000001 0.000000350 46 1 -0.000000508 0.000000480 -0.000000327 47 1 -0.000000483 0.000000813 -0.000000204 48 1 -0.000000371 0.000000867 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000057 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= 3.41D-11 DEPred=-1.77D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.65553745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84269 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.200816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965196 7.978187 6.697038 2 9 0 -1.998398 10.815027 2.790369 3 9 0 2.386549 9.352737 -0.045688 4 8 0 1.084110 8.429514 4.475450 5 7 0 1.111870 11.211070 5.092799 6 7 0 2.119615 10.938340 5.949373 7 7 0 2.690740 12.639424 4.570855 8 7 0 -0.488452 7.380317 6.491849 9 7 0 3.765252 4.201901 11.975029 10 6 0 3.039167 11.819627 5.596134 11 6 0 1.470150 12.222819 4.280617 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053781 9.196366 4.180117 14 6 0 -1.351943 8.342810 4.378000 15 6 0 -1.367091 7.117271 3.454777 16 6 0 -1.474111 7.894574 5.808750 17 6 0 -2.183376 7.277748 8.053092 18 6 0 -0.863480 7.031232 7.771735 19 6 0 2.981011 4.684177 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110063 6.365513 10.063861 22 6 0 0.820350 5.789990 10.913500 23 6 0 2.016635 5.276161 10.391300 24 6 0 2.266317 5.347829 9.013783 25 6 0 1.326181 5.922743 8.172831 26 6 0 0.068959 9.647074 2.728424 27 6 0 1.185581 9.288442 1.971348 28 6 0 1.298766 9.714404 0.656574 29 6 0 0.333110 10.497243 0.042744 30 6 0 -0.785512 10.862263 0.785313 31 6 0 -0.896473 10.436316 2.099191 32 1 0 3.993482 11.875820 6.102686 33 1 0 0.819191 12.621168 3.514935 34 1 0 0.904854 7.986687 5.328332 35 1 0 -2.211276 8.976477 4.142128 36 1 0 -2.733571 7.069900 8.959583 37 1 0 -1.020101 6.779583 10.485433 38 1 0 0.631371 5.743218 11.980541 39 1 0 3.191557 4.950804 8.609995 40 1 0 1.514912 5.971629 7.106313 41 1 0 1.959760 8.677243 2.417924 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573380 11.472707 0.357952 44 1 0 -0.940707 11.088939 4.832316 45 1 0 -0.255089 10.114671 6.144217 46 1 0 -0.485801 6.497245 3.634460 47 1 0 -2.261055 6.515243 3.636674 48 1 0 -1.369372 7.424930 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923862 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640693 4.246413 4.794724 0.000000 5 N 5.444959 3.889962 5.610905 2.849376 0.000000 6 N 5.931005 5.191584 6.206943 3.088515 1.350426 7 N 7.631343 5.337281 5.675148 4.507072 2.192134 8 N 2.556133 5.270495 7.409146 2.763988 4.380985 9 N 9.349677 12.700829 13.150268 9.016924 10.175164 10 C 7.212560 5.853085 6.192060 4.070755 2.082825 11 C 6.597596 4.029087 5.272008 3.817872 1.345972 12 C 4.088561 3.016211 5.832486 2.422633 1.445885 13 C 4.036730 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008376 5.879224 2.439543 3.848146 15 C 3.715828 3.809643 5.598247 2.961780 5.058414 16 C 1.737637 4.232557 7.162776 2.933998 4.266031 17 C 1.714858 6.343722 9.527855 4.980216 5.923934 18 C 2.543405 6.357605 8.778619 4.076002 5.343196 19 C 8.189468 11.583982 12.250050 7.982086 9.175016 20 C 3.983144 7.641960 9.476520 4.753337 6.055177 21 C 4.699787 8.733136 10.833261 6.075894 7.048687 22 C 6.074300 9.958995 11.629700 6.963127 7.959500 23 C 6.765143 10.226127 11.210978 6.768347 8.007238 24 C 6.297207 9.317131 9.905945 5.611672 7.147339 25 C 4.981841 7.997384 8.968460 4.473603 6.123636 26 C 5.266989 2.375272 3.626783 2.359043 3.020599 27 C 6.424785 3.624773 2.348380 2.649261 3.666796 28 C 7.594934 4.078694 1.344339 4.034952 4.685619 29 C 7.842455 3.617508 2.352515 4.948575 5.159368 30 C 6.929459 2.343837 3.609875 4.799048 4.719762 31 C 5.609119 1.354765 4.068523 3.687353 3.687191 32 H 7.997999 6.928156 6.837447 4.794722 3.124972 33 H 6.782672 3.424318 5.081072 4.308450 2.136281 34 H 4.104962 4.782220 5.739478 0.977567 3.239594 35 H 2.844740 2.291906 6.230519 3.357059 4.115881 36 H 2.449029 7.254354 10.607632 6.044062 6.847534 37 H 4.424023 8.743905 11.363577 6.577983 7.298210 38 H 6.770952 10.821191 12.678306 7.984206 8.807341 39 H 7.122504 9.756679 9.744018 5.799760 7.475740 40 H 4.925967 7.377616 7.958816 3.626048 5.627470 41 H 6.561607 4.513961 2.589947 2.249788 3.780760 42 H 8.875952 4.504996 2.596948 5.992849 6.128860 43 H 7.371081 2.555354 4.509793 5.768628 5.449569 44 H 4.153615 2.315877 6.154669 3.361514 2.072641 45 H 3.494975 3.844206 6.773014 2.723599 2.043562 46 H 4.209511 4.652276 5.472450 2.627841 5.186468 47 H 3.464369 4.390144 6.573536 3.944377 5.962191 48 H 4.611221 3.469287 4.882164 3.363069 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444752 6.438609 0.000000 9 N 9.186744 11.276886 7.632928 0.000000 10 C 1.321749 1.358184 5.740546 9.962291 0.000000 11 C 2.203732 1.321983 5.672344 11.349299 2.086854 12 C 2.433713 3.603048 3.376435 10.050680 3.472778 13 C 3.299756 4.420375 2.971712 10.014506 4.295687 14 C 4.610608 5.902658 2.477976 10.052247 5.731837 15 C 5.742882 6.943039 3.172539 10.365087 6.790631 16 C 4.711598 6.433659 1.304840 8.894366 5.985058 17 C 6.028375 8.039313 2.306679 7.760709 7.344403 18 C 5.242647 7.370884 1.378628 6.862795 6.549245 19 C 8.252549 10.400570 6.487083 1.163107 9.112940 20 C 5.632521 7.872646 2.462875 5.393382 6.856328 21 C 6.543029 8.796566 3.732596 4.832375 7.721761 22 C 7.268848 9.520622 4.877817 3.510174 8.339907 23 C 7.197333 9.410082 5.090055 2.592275 8.176561 24 C 6.376986 8.549099 4.252048 3.511258 7.359470 25 C 5.543421 7.742742 2.871083 4.833950 6.659349 26 C 4.030766 4.384341 4.428573 11.349546 4.665393 27 C 4.406730 4.500224 5.184424 11.515261 4.793929 28 C 5.494136 5.080839 6.533953 12.828821 5.644485 29 C 6.186634 5.536348 7.209795 13.920861 6.317562 30 C 5.925627 5.438102 6.691542 13.794187 6.220025 31 C 4.916576 4.881691 5.366661 12.575046 5.443475 32 H 2.100892 2.150984 6.359931 9.665689 1.081882 33 H 3.232569 2.148952 6.167533 12.293760 3.146768 34 H 3.251706 5.040944 1.913833 8.166092 4.395274 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897798 8.927692 3.350617 7.717062 8.197390 37 H 6.908612 9.115389 4.073358 5.635862 8.110792 38 H 8.098095 10.329671 5.836081 3.492406 9.136787 39 H 6.639168 8.699445 4.891988 3.494772 7.502487 40 H 5.135406 7.229841 2.524962 5.648041 6.229212 41 H 4.196337 4.568185 4.926725 10.706388 4.597903 42 H 7.135009 6.263844 8.282896 14.922189 7.144152 43 H 6.722183 6.106758 7.453147 14.707891 6.988168 44 H 3.261298 3.957243 4.088087 10.981607 4.117854 45 H 2.521035 4.186616 2.766224 9.226178 3.749586 46 H 5.645382 6.978080 2.990735 9.638732 6.678421 47 H 6.640982 7.930862 3.470230 10.544956 7.750376 48 H 6.088563 6.954196 4.179700 11.327544 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389968 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899031 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969495 2.522785 1.504289 2.481299 17 C 7.213427 4.789379 4.818319 3.915602 4.672962 18 C 6.677297 4.387637 4.271198 3.671004 4.347085 19 C 10.386773 8.973223 8.930558 8.920798 9.263581 20 C 7.394479 5.368947 5.284207 4.933880 5.478595 21 C 8.381587 6.411695 6.529574 6.146624 6.769435 22 C 9.262756 7.492112 7.596443 7.344965 7.885374 23 C 9.267963 7.684056 7.631083 7.543967 7.934397 24 C 8.384642 6.840166 6.599880 6.599409 6.872782 25 C 7.406822 5.641369 5.344405 5.237348 5.562432 26 C 3.317696 2.518222 1.524997 2.537945 2.998287 27 C 3.744899 3.587159 2.534395 3.622875 3.664789 28 C 4.410805 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354288 5.125957 5.094788 30 C 4.376788 4.399718 3.851666 4.424464 4.635648 31 C 3.681184 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596362 4.874736 5.922528 34 H 4.400236 2.662677 1.923721 2.474487 3.070477 35 H 4.910276 2.737408 2.169004 1.093445 2.154471 36 H 8.131209 5.747409 5.877621 4.951777 5.672072 37 H 8.621479 6.564180 6.821409 6.313045 7.047309 38 H 10.098395 8.352946 8.558053 8.275871 8.864002 39 H 8.636489 7.297545 6.941241 7.075230 7.214647 40 H 6.860316 5.154884 4.628428 4.613572 4.790840 41 H 4.034904 3.827191 2.725649 3.862786 3.817920 42 H 5.547688 6.137418 5.438167 6.176641 6.058328 43 H 5.021259 5.080635 4.701048 5.099614 5.348149 44 H 2.720714 1.091176 2.189482 2.813670 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084854 4.226139 2.787407 2.170061 1.092424 47 H 6.849305 4.711356 3.515084 2.171647 1.093022 48 H 5.881817 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722777 3.028860 2.502931 3.717874 1.403121 22 C 5.979322 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207078 4.270534 1.429168 2.801108 24 C 5.545173 4.944419 3.764593 2.452725 2.425171 25 C 4.161566 3.763956 2.486814 3.718794 1.402515 26 C 3.865323 6.248104 5.757347 10.294215 6.764966 27 C 4.872626 7.237429 6.552720 10.525256 7.368943 28 C 6.127442 8.530597 7.905708 11.859852 8.748799 29 C 6.579268 8.992415 8.554669 12.912224 9.548910 30 C 5.875054 8.223343 7.968247 12.734352 9.098614 31 C 4.533756 6.861604 6.616149 11.494366 7.770743 32 H 6.769881 7.943546 7.060158 8.909919 7.156939 33 H 5.732496 7.626429 7.224895 11.301386 8.089868 34 H 2.428736 4.179004 3.163876 7.102973 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940496 37 H 4.829150 2.741835 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883427 4.634025 2.675917 3.408514 40 H 3.783602 4.034807 2.687432 4.592983 2.152348 41 H 4.888940 7.132971 6.272425 9.759363 6.901866 42 H 7.643447 10.059092 9.631007 13.929500 10.619067 43 H 6.521049 8.785496 8.671495 13.629898 9.876667 44 H 3.382589 5.142256 5.011100 9.887908 6.132712 45 H 2.554874 3.925586 3.539286 8.134951 4.485697 46 H 2.767096 4.797422 4.188655 8.574371 5.084861 47 H 2.690679 4.482432 4.395246 9.434623 5.581535 48 H 3.436327 5.707080 5.403613 10.242137 6.526654 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037993 9.079490 9.034268 7.925757 6.715118 27 C 8.701205 9.609092 9.364009 8.142010 7.057343 28 C 10.084489 10.992471 10.722790 9.478717 8.418525 29 C 10.848520 11.856179 11.712668 10.522990 9.381395 30 C 10.332881 11.440581 11.459998 10.364861 9.134195 31 C 8.979189 10.110779 10.191785 9.149181 7.886801 32 H 7.930541 8.381529 8.115149 7.353384 6.843911 33 H 9.104129 10.069943 10.132493 9.232170 8.174469 34 H 5.107200 6.002226 5.849501 4.732832 3.539570 35 H 6.804348 8.074399 8.403554 7.546452 6.171342 36 H 2.932301 4.252801 5.275583 5.288416 4.291450 37 H 1.085056 2.133025 3.389824 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410717 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251582 9.044849 8.668640 7.394886 6.411524 42 H 11.925685 12.922285 12.749785 11.539445 10.419778 43 H 11.064781 12.224680 12.326941 11.277447 10.014084 44 H 7.097167 8.255966 8.569514 7.792946 6.556478 45 H 5.425940 6.527288 6.827124 6.108574 4.918125 46 H 6.441718 7.429042 7.308087 6.150807 4.920380 47 H 6.779227 7.935568 8.090670 7.125535 5.813436 48 H 7.832419 8.935363 8.935481 7.822512 6.540313 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430519 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635143 5.625548 6.449290 7.212606 7.220840 33 H 3.166495 3.691066 4.104814 4.099201 3.622107 34 H 3.196111 3.611471 4.996548 5.879390 5.636070 35 H 2.765453 4.043296 5.001401 5.058813 4.105752 36 H 7.302283 8.313670 9.601724 10.033007 9.219307 37 H 8.341447 9.145986 10.516500 11.167002 10.526900 38 H 10.057736 10.632954 12.018650 12.853043 12.391339 39 H 8.148524 8.179895 9.462106 10.598656 10.582441 40 H 5.896235 6.121893 7.460175 8.471827 8.316566 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436735 46 H 3.324165 3.653798 4.733138 5.437925 5.221191 47 H 4.007773 4.726864 5.638081 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844955 31 32 33 34 35 31 C 0.000000 32 H 6.481651 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026390 4.977365 0.000000 35 H 2.834331 7.123833 4.781305 3.478078 0.000000 36 H 7.859559 8.747112 8.548853 5.221553 5.207273 37 H 9.149646 8.385470 9.278737 5.635445 6.817826 38 H 11.045386 9.135741 10.909077 7.025655 8.942892 39 H 9.444225 7.408477 9.509061 5.021445 8.084459 40 H 7.128778 6.481516 7.589361 2.755693 5.630273 41 H 3.369568 5.286245 4.249573 3.171777 4.523269 42 H 3.390737 7.995259 4.866342 6.933455 6.065732 43 H 2.136404 8.009645 4.124306 6.557336 4.577997 44 H 2.810311 5.155506 2.679638 3.643637 2.559922 45 H 4.108171 4.599318 3.788104 2.557235 3.021674 46 H 4.247585 7.421939 6.262565 2.649823 3.062937 47 H 4.427274 8.598618 6.839961 3.879412 2.513093 48 H 3.063720 7.888856 5.746288 3.745140 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312679 0.000000 38 H 4.712655 2.456982 0.000000 39 H 6.302375 4.959814 4.306164 0.000000 40 H 4.763446 4.300876 4.958923 2.472708 0.000000 41 H 8.210006 8.807121 10.090429 7.331127 5.431319 42 H 11.095782 12.250094 13.924505 11.573586 9.489902 43 H 9.732358 11.175750 13.144296 11.547123 9.237953 44 H 6.033354 7.108768 9.063403 8.308018 6.114572 45 H 4.831127 5.527586 7.345617 6.680191 4.606879 46 H 5.808386 6.877574 8.454212 6.377335 4.041397 47 H 5.372548 6.965296 8.864664 7.544029 5.156727 48 H 6.703199 8.112410 9.924597 8.087612 5.702762 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494727 6.392317 6.055869 4.767122 4.408841 47 H 4.896414 6.871726 5.983257 4.908317 4.823646 48 H 3.556901 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188432408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000022 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2064. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2064. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2255 200. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000333 0.000000198 2 9 0.000000267 0.000000921 0.000000525 3 9 -0.000000156 0.000000589 0.000000058 4 8 -0.000000039 0.000000046 -0.000000068 5 7 0.000000419 -0.000000190 0.000000771 6 7 0.000000334 -0.000000376 0.000000045 7 7 0.000000983 -0.000000170 0.000000662 8 7 -0.000000031 -0.000000056 -0.000000137 9 7 -0.000000405 -0.000001810 -0.000000921 10 6 0.000000579 -0.000000484 0.000000475 11 6 0.000000532 -0.000000264 0.000000527 12 6 0.000000485 0.000000308 0.000000353 13 6 0.000000039 0.000000275 0.000000241 14 6 -0.000000068 0.000000456 0.000000003 15 6 -0.000000433 0.000000697 -0.000000157 16 6 -0.000000231 0.000000298 0.000000034 17 6 -0.000000073 0.000000039 -0.000000113 18 6 -0.000000251 -0.000000176 -0.000000219 19 6 -0.000000567 -0.000001423 -0.000000987 20 6 -0.000000221 -0.000000516 -0.000000436 21 6 -0.000000137 -0.000000784 -0.000000297 22 6 -0.000000175 -0.000001087 -0.000000518 23 6 -0.000000242 -0.000001235 -0.000000616 24 6 -0.000000362 -0.000001003 -0.000000544 25 6 -0.000000332 -0.000000617 -0.000000530 26 6 0.000000042 0.000000510 0.000000236 27 6 0.000000035 0.000000414 0.000000050 28 6 -0.000000106 0.000000764 0.000000023 29 6 0.000000073 0.000000923 0.000000419 30 6 0.000000211 0.000001014 0.000000507 31 6 0.000000090 0.000000924 0.000000241 32 1 0.000000671 -0.000000785 0.000000400 33 1 0.000000622 0.000000312 0.000000641 34 1 -0.000000127 -0.000000086 -0.000000104 35 1 0.000000031 0.000000734 0.000000232 36 1 -0.000000093 -0.000000029 -0.000000150 37 1 -0.000000044 -0.000000686 -0.000000233 38 1 -0.000000171 -0.000001231 -0.000000542 39 1 -0.000000493 -0.000001056 -0.000000793 40 1 -0.000000354 -0.000000508 -0.000000506 41 1 -0.000000135 0.000000218 -0.000000022 42 1 0.000000069 0.000001120 0.000000425 43 1 0.000000288 0.000001252 0.000000634 44 1 0.000000429 0.000000326 0.000000573 45 1 0.000000318 -0.000000026 0.000000272 46 1 -0.000000442 0.000000472 -0.000000301 47 1 -0.000000464 0.000000798 -0.000000224 48 1 -0.000000373 0.000000851 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000056 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.64D-11 DEPred=-2.20D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.78517546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84269 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 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0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 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D29 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 -0.00000 0.00000 -0.00001 -0.00001 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00001 -0.00001 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 -0.00000 0.00000 -0.00001 -0.00001 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07392 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D47 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D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.310165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815037 2.790370 3 9 0 2.386535 9.352721 -0.045694 4 8 0 1.084103 8.429512 4.475447 5 7 0 1.111882 11.211059 5.092802 6 7 0 2.119615 10.938328 5.949389 7 7 0 2.690778 12.639384 4.570853 8 7 0 -0.488456 7.380326 6.491851 9 7 0 3.765268 4.201933 11.975030 10 6 0 3.039182 11.819597 5.596148 11 6 0 1.470185 12.222790 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053786 9.196368 4.180116 14 6 0 -1.351951 8.342818 4.378003 15 6 0 -1.367109 7.117281 3.454777 16 6 0 -1.474117 7.894579 5.808753 17 6 0 -2.183383 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981023 4.684202 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110088 6.365463 10.063854 22 6 0 0.820329 5.789947 10.913493 23 6 0 2.016643 5.276178 10.391301 24 6 0 2.266348 5.347899 9.013791 25 6 0 1.326208 5.922805 8.172838 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185571 9.288435 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785515 10.862266 0.785312 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875784 6.102709 33 1 0 0.819240 12.621138 3.514913 34 1 0 0.904847 7.986689 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020150 6.779484 10.485422 38 1 0 0.631330 5.743134 11.980529 39 1 0 3.191611 4.950921 8.610008 40 1 0 1.514959 5.971730 7.106326 41 1 0 1.959747 8.677232 2.417919 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472714 0.357952 44 1 0 -0.940696 11.088950 4.832312 45 1 0 -0.255092 10.114676 6.144215 46 1 0 -0.485820 6.497252 3.634454 47 1 0 -2.261074 6.515255 3.636679 48 1 0 -1.369396 7.424941 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889970 5.610909 2.849369 0.000000 6 N 5.931008 5.191592 6.206965 3.088518 1.350426 7 N 7.631359 5.337297 5.675141 4.507053 2.192135 8 N 2.556132 5.270496 7.409144 2.763985 4.380974 9 N 9.349678 12.700826 13.150260 9.016918 10.175135 10 C 7.212567 5.853097 6.192077 4.070748 2.082826 11 C 6.597617 4.029100 5.271990 3.817851 1.345972 12 C 4.088578 3.016212 5.832486 2.422632 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232562 7.162776 2.933998 4.266030 17 C 1.714858 6.343731 9.527854 4.980218 5.923942 18 C 2.543405 6.357610 8.778618 4.076002 5.343193 19 C 8.189469 11.583979 12.250042 7.982081 9.174990 20 C 3.983144 7.641964 9.476517 4.753335 6.055166 21 C 4.699786 8.733155 10.833273 6.075910 7.048715 22 C 6.074299 9.959010 11.629709 6.963139 7.959517 23 C 6.765145 10.226127 11.210972 6.768343 8.007216 24 C 6.297210 9.317116 9.905924 5.611649 7.147280 25 C 4.981844 7.997369 8.968439 4.473577 6.123577 26 C 5.266995 2.375272 3.626783 2.359043 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685625 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687199 32 H 7.998001 6.928169 6.837473 4.794718 3.124972 33 H 6.782700 3.424332 5.081032 4.308423 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239583 35 H 2.844741 2.291909 6.230521 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044064 6.847544 37 H 4.424021 8.743941 11.363603 6.578014 7.298273 38 H 6.770949 10.821215 12.678324 7.984226 8.807379 39 H 7.122508 9.756652 9.743982 5.799722 7.475650 40 H 4.925974 7.377586 7.958777 3.625996 5.627373 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875957 4.504995 2.596948 5.992849 6.128868 43 H 7.371090 2.555355 4.509793 5.768628 5.449578 44 H 4.153642 2.315878 6.154666 3.361514 2.072642 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472442 2.627842 5.186464 47 H 3.464353 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469282 4.882164 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444735 6.438590 0.000000 9 N 9.186704 11.276832 7.632929 0.000000 10 C 1.321749 1.358184 5.740526 9.962236 0.000000 11 C 2.203732 1.321983 5.672330 11.349259 2.086854 12 C 2.433712 3.603048 3.376433 10.050668 3.472778 13 C 3.299761 4.420369 2.971711 10.014501 4.295687 14 C 4.610606 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172545 10.365098 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028371 8.039320 2.306679 7.760711 7.344402 18 C 5.242635 7.370875 1.378628 6.862796 6.549231 19 C 8.252512 10.400521 6.487083 1.163107 9.112888 20 C 5.632500 7.872626 2.462875 5.393382 6.856302 21 C 6.543049 8.796590 3.732601 4.832374 7.721780 22 C 7.268858 9.520632 4.877821 3.510173 8.339913 23 C 7.197300 9.410041 5.090056 2.592275 8.176516 24 C 6.376911 8.549011 4.252045 3.511258 7.359378 25 C 5.543347 7.742660 2.871079 4.833950 6.659262 26 C 4.030780 4.384341 4.428572 11.349540 4.665403 27 C 4.406748 4.500217 5.184422 11.515254 4.793941 28 C 5.494157 5.080836 6.533951 12.828814 5.644501 29 C 6.186653 5.536354 7.209795 13.920854 6.317581 30 C 5.925644 5.438114 6.691542 13.794182 6.220043 31 C 4.916589 4.881700 5.366661 12.575041 5.443489 32 H 2.100892 2.150984 6.359908 9.665621 1.081882 33 H 3.232569 2.148952 6.167523 12.293725 3.146768 34 H 3.251699 5.040922 1.913830 8.166087 4.395259 35 H 5.086416 6.134393 3.322203 10.948506 6.145305 36 H 6.897796 8.927703 3.350617 7.717067 8.197391 37 H 6.908669 9.115457 4.073367 5.635860 8.110853 38 H 8.098128 10.329708 5.836086 3.492406 9.136820 39 H 6.639060 8.699314 4.891982 3.494773 7.502353 40 H 5.135290 7.229715 2.524954 5.648040 6.229081 41 H 4.196354 4.568170 4.926721 10.706380 4.597910 42 H 7.135029 6.263851 8.282895 14.922182 7.144173 43 H 6.722198 6.106775 7.453148 14.707887 6.988187 44 H 3.261296 3.957248 4.088090 10.981599 4.117854 45 H 2.521029 4.186617 2.766221 9.226170 3.749583 46 H 5.645384 6.978065 2.990743 9.638747 6.678416 47 H 6.640982 7.930856 3.470236 10.544969 7.750373 48 H 6.088571 6.954193 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789393 4.818324 3.915602 4.672957 18 C 6.677295 4.387643 4.271200 3.671005 4.347087 19 C 10.386738 8.973213 8.930554 8.920800 9.263592 20 C 7.394466 5.368948 5.284207 4.933881 5.478599 21 C 8.381616 6.411725 6.529591 6.146630 6.769433 22 C 9.262772 7.492133 7.596456 7.344970 7.885375 23 C 9.267934 7.684050 7.631080 7.543969 7.934406 24 C 8.384571 6.840132 6.599860 6.599407 6.872799 25 C 7.406754 5.641333 5.344383 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664787 28 C 4.410792 4.728962 3.809607 4.770381 4.656373 29 C 4.714870 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681188 3.113920 2.564735 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874733 5.922515 34 H 4.400214 2.662675 1.923720 2.474488 3.070482 35 H 4.910279 2.737406 2.169003 1.093445 2.154472 36 H 8.131226 5.747424 5.877625 4.951777 5.672065 37 H 8.621548 6.564237 6.821442 6.313057 7.047301 38 H 10.098436 8.352982 8.558075 8.275878 8.863999 39 H 8.636382 7.297490 6.941208 7.075224 7.214669 40 H 6.860207 5.154819 4.628386 4.613565 4.790867 41 H 4.034881 3.827191 2.725648 3.862784 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021268 5.080636 4.701049 5.099616 5.348147 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757349 10.294210 6.764965 27 C 4.872625 7.237430 6.552719 10.525250 7.368941 28 C 6.127442 8.530598 7.905709 11.859846 8.748797 29 C 6.579269 8.992418 8.554670 12.912218 9.548909 30 C 5.875056 8.223349 7.968250 12.734348 9.098614 31 C 4.533759 6.861610 6.616153 11.494362 7.770744 32 H 6.769871 7.943538 7.060139 8.909857 7.156907 33 H 5.732499 7.626449 7.224898 11.301355 8.089861 34 H 2.428735 4.179004 3.163876 7.102968 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408139 39 H 6.187178 5.883434 4.634026 2.675917 3.408514 40 H 3.783599 4.034817 2.687435 4.592982 2.152348 41 H 4.888938 7.132969 6.272423 9.759356 6.901862 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521053 8.785504 8.671499 13.629895 9.876669 44 H 3.382599 5.142277 5.011112 9.887903 6.132718 45 H 2.554875 3.925599 3.539292 8.134945 4.485700 46 H 2.767097 4.797417 4.188658 8.574385 5.084868 47 H 2.690677 4.482421 4.395245 9.434634 5.581538 48 H 3.436327 5.707075 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034265 7.925738 6.715098 27 C 8.701220 9.609103 9.364004 8.141989 7.057321 28 C 10.084503 10.992482 10.722786 9.478696 8.418504 29 C 10.848535 11.856190 11.712664 10.522970 9.381375 30 C 10.332898 11.440594 11.459995 10.364844 9.134177 31 C 8.979207 10.110793 10.191783 9.149164 7.886784 32 H 7.930554 8.381528 8.115094 7.353279 6.843815 33 H 9.104162 10.069963 10.132469 9.232107 8.174409 34 H 5.107214 6.002236 5.849497 4.732812 3.539545 35 H 6.804353 8.074404 8.403554 7.546448 6.171336 36 H 2.932293 4.252798 5.275588 5.288427 4.291460 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668634 7.394862 6.411500 42 H 11.925699 12.922297 12.749781 11.539425 10.419760 43 H 11.064799 12.224693 12.326939 11.277430 10.014068 44 H 7.097202 8.255992 8.569512 7.792918 6.556449 45 H 5.425974 6.527313 6.827121 6.108543 4.918090 46 H 6.441717 7.429045 7.308100 6.150830 4.920403 47 H 6.779215 7.935562 8.090680 7.125561 5.813462 48 H 7.832419 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625565 6.449314 7.212632 7.220862 33 H 3.166475 3.691032 4.104779 4.099177 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001404 5.058815 4.105755 36 H 7.302287 8.313671 9.601725 10.033011 9.219313 37 H 8.341479 9.146015 10.516529 11.167032 10.526932 38 H 10.057758 10.632974 12.018670 12.853064 12.391361 39 H 8.148491 8.179859 9.462071 10.598623 10.582410 40 H 5.896196 6.121852 7.460137 8.471792 8.316534 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026376 4.977342 0.000000 35 H 2.834333 7.123831 4.781311 3.478077 0.000000 36 H 7.859565 8.747106 8.548879 5.221554 5.207273 37 H 9.149680 8.385527 9.278809 5.635472 6.817838 38 H 11.045408 9.135770 10.909120 7.025672 8.942899 39 H 9.444195 7.408326 9.508963 5.021412 8.084451 40 H 7.128744 6.481376 7.589263 2.755641 5.630264 41 H 3.369568 5.286259 4.249535 3.171776 4.523268 42 H 3.390737 7.995287 4.866319 6.933455 6.065735 43 H 2.136404 8.009668 4.124308 6.557336 4.578002 44 H 2.810309 5.155505 2.679649 3.643637 2.559925 45 H 4.108170 4.599314 3.788110 2.557235 3.021666 46 H 4.247580 7.421936 6.262544 2.649830 3.062936 47 H 4.427274 8.598615 6.839954 3.879415 2.513095 48 H 3.063717 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312656 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302388 4.959813 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807147 10.090447 7.331088 5.431274 42 H 11.095785 12.250124 13.924525 11.573553 9.489869 43 H 9.732366 11.175783 13.144319 11.547094 9.237923 44 H 6.033377 7.108830 9.063444 8.307969 6.114517 45 H 4.831141 5.527649 7.345657 6.680139 4.606815 46 H 5.808380 6.877567 8.454210 6.377364 4.041433 47 H 5.372535 6.965271 8.864649 7.544066 5.156772 48 H 6.703192 8.112406 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408842 47 H 4.896412 6.871726 5.983258 4.908322 4.823644 48 H 3.556903 5.129989 4.541115 4.415244 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2192491696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2274 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000120 0.000000452 -0.000000011 2 9 0.000000287 0.000000897 0.000000553 3 9 -0.000000149 0.000000603 0.000000019 4 8 -0.000000116 0.000000031 -0.000000051 5 7 0.000000658 0.000000021 0.000000169 6 7 0.000000526 -0.000000406 0.000000522 7 7 0.000000486 -0.000000285 0.000000446 8 7 -0.000000287 -0.000000026 -0.000000110 9 7 -0.000000472 -0.000001789 -0.000000980 10 6 0.000000626 -0.000000702 0.000000510 11 6 0.000000610 0.000000178 0.000000682 12 6 0.000000238 0.000000023 0.000000381 13 6 0.000000095 0.000000334 0.000000072 14 6 -0.000000110 0.000000547 0.000000078 15 6 -0.000000303 0.000000640 -0.000000155 16 6 0.000000071 0.000000240 -0.000000035 17 6 -0.000000062 -0.000000040 -0.000000048 18 6 -0.000000064 -0.000000172 -0.000000252 19 6 -0.000000278 -0.000001586 -0.000000722 20 6 -0.000000211 -0.000000548 -0.000000274 21 6 -0.000000133 -0.000000701 -0.000000422 22 6 -0.000000224 -0.000001043 -0.000000514 23 6 -0.000000420 -0.000001140 -0.000000717 24 6 -0.000000421 -0.000000978 -0.000000772 25 6 -0.000000335 -0.000000719 -0.000000484 26 6 0.000000056 0.000000554 0.000000221 27 6 -0.000000103 0.000000496 0.000000110 28 6 0.000000014 0.000000597 0.000000267 29 6 0.000000055 0.000001001 0.000000300 30 6 0.000000162 0.000001057 0.000000438 31 6 0.000000233 0.000000748 0.000000539 32 1 0.000000679 -0.000000784 0.000000392 33 1 0.000000699 0.000000209 0.000000753 34 1 -0.000000089 -0.000000079 -0.000000151 35 1 -0.000000022 0.000000692 0.000000207 36 1 -0.000000063 -0.000000074 -0.000000040 37 1 -0.000000062 -0.000000612 -0.000000238 38 1 -0.000000148 -0.000001212 -0.000000494 39 1 -0.000000490 -0.000001104 -0.000000783 40 1 -0.000000404 -0.000000502 -0.000000528 41 1 -0.000000143 0.000000255 -0.000000097 42 1 0.000000072 0.000001124 0.000000382 43 1 0.000000252 0.000001266 0.000000630 44 1 0.000000444 0.000000367 0.000000475 45 1 0.000000342 -0.000000001 0.000000342 46 1 -0.000000513 0.000000485 -0.000000327 47 1 -0.000000489 0.000000814 -0.000000200 48 1 -0.000000372 0.000000873 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000041 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= 3.14D-11 DEPred=-2.31D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.39015729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 -0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 -0.00000 0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.469690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111875 11.211067 5.092799 6 7 0 2.119617 10.938336 5.949376 7 7 0 2.690754 12.639410 4.570852 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765257 4.201911 11.975030 10 6 0 3.039174 11.819617 5.596136 11 6 0 1.470162 12.222810 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342814 4.378001 15 6 0 -1.367097 7.117275 3.454778 16 6 0 -1.474112 7.894577 5.808751 17 6 0 -2.183379 7.277743 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684185 11.264260 20 6 0 0.124251 6.435522 8.682216 21 6 0 -0.110074 6.365491 10.063858 22 6 0 0.820340 5.789971 10.913497 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266329 5.347857 9.013787 25 6 0 1.326193 5.922768 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298761 9.714400 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875808 6.102689 33 1 0 0.819207 12.621159 3.514927 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976483 4.142131 36 1 0 -2.733575 7.069893 8.959581 37 1 0 -1.020122 6.779540 10.485428 38 1 0 0.631352 5.743181 11.980536 39 1 0 3.191579 4.950852 8.610002 40 1 0 1.514932 5.971671 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455431 10.811358 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485808 6.497248 3.634458 47 1 0 -2.261062 6.515248 3.636676 48 1 0 -1.369381 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444966 3.889964 5.610907 2.849374 0.000000 6 N 5.931008 5.191586 6.206950 3.088516 1.350426 7 N 7.631350 5.337285 5.675146 4.507066 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150267 9.016922 10.175156 10 C 7.212565 5.853088 6.192066 4.070753 2.082825 11 C 6.597605 4.029090 5.272004 3.817866 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343197 19 C 8.189468 11.583981 12.250049 7.982085 9.175009 20 C 3.983144 7.641961 9.476520 4.753337 6.055175 21 C 4.699786 8.733143 10.833267 6.075901 7.048701 22 C 6.074299 9.959001 11.629706 6.963133 7.959510 23 C 6.765144 10.226127 11.210977 6.768346 8.007232 24 C 6.297209 9.317124 9.905938 5.611663 7.147317 25 C 4.981842 7.997378 8.968453 4.473593 6.123614 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034952 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719765 31 C 5.609122 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928159 6.837455 4.794721 3.124972 33 H 6.782683 3.424321 5.081061 4.308442 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363589 6.577997 7.298239 38 H 6.770950 10.821201 12.678315 7.984216 8.807360 39 H 7.122506 9.756668 9.744005 5.799745 7.475705 40 H 4.925970 7.377603 7.958801 3.626027 5.627431 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128863 43 H 7.371084 2.555355 4.509793 5.768628 5.449571 44 H 4.153625 2.315876 6.154668 3.361514 2.072641 45 H 3.494982 3.844205 6.773015 2.723600 2.043562 46 H 4.209507 4.652275 5.472446 2.627841 5.186466 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186733 11.276870 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962275 0.000000 11 C 2.203732 1.321983 5.672339 11.349287 2.086855 12 C 2.433712 3.603047 3.376435 10.050676 3.472778 13 C 3.299757 4.420373 2.971712 10.014505 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731836 15 C 5.742883 6.943036 3.172542 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028377 8.039318 2.306679 7.760709 7.344406 18 C 5.242646 7.370882 1.378628 6.862795 6.549243 19 C 8.252539 10.400556 6.487083 1.163107 9.112925 20 C 5.632516 7.872642 2.462875 5.393382 6.856322 21 C 6.543042 8.796580 3.732598 4.832375 7.721774 22 C 7.268857 9.520632 4.877819 3.510173 8.339916 23 C 7.197324 9.410071 5.090055 2.592275 8.176548 24 C 6.376958 8.549068 4.252047 3.511258 7.359437 25 C 5.543393 7.742712 2.871081 4.833950 6.659317 26 C 4.030770 4.384341 4.428573 11.349545 4.665395 27 C 4.406736 4.500222 5.184424 11.515260 4.793933 28 C 5.494143 5.080838 6.533952 12.828820 5.644490 29 C 6.186640 5.536349 7.209795 13.920860 6.317567 30 C 5.925632 5.438105 6.691542 13.794186 6.220030 31 C 4.916579 4.881693 5.366661 12.575045 5.443479 32 H 2.100892 2.150984 6.359924 9.665669 1.081882 33 H 3.232569 2.148952 6.167530 12.293750 3.146768 34 H 3.251703 5.040937 1.913832 8.166091 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927699 3.350617 7.717063 8.197394 37 H 6.908641 9.115421 4.073362 5.635861 8.110823 38 H 8.098115 10.329692 5.836083 3.492406 9.136807 39 H 6.639126 8.699396 4.891986 3.494772 7.502436 40 H 5.135360 7.229792 2.524959 5.648040 6.229160 41 H 4.196343 4.568181 4.926724 10.706387 4.597906 42 H 7.135015 6.263846 8.282896 14.922188 7.144158 43 H 6.722187 6.106762 7.453148 14.707890 6.988173 44 H 3.261298 3.957245 4.088088 10.981604 4.117854 45 H 2.521033 4.186617 2.766223 9.226175 3.749585 46 H 5.645383 6.978075 2.990738 9.638737 6.678420 47 H 6.640982 7.930859 3.470233 10.544960 7.750375 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534443 0.000000 16 C 5.453215 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386763 8.973220 8.930557 8.920799 9.263585 20 C 7.394476 5.368948 5.284208 4.933880 5.478596 21 C 8.381602 6.411708 6.529582 6.146626 6.769434 22 C 9.262766 7.492122 7.596449 7.344967 7.885374 23 C 9.267955 7.684054 7.631082 7.543968 7.934400 24 C 8.384616 6.840153 6.599872 6.599408 6.872789 25 C 7.406796 5.641354 5.344396 5.237347 5.562438 26 C 3.317693 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859773 3.596358 4.874735 5.922523 34 H 4.400229 2.662676 1.923720 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621510 6.564204 6.821423 6.313050 7.047305 38 H 10.098416 8.352962 8.558063 8.275874 8.864000 39 H 8.636449 7.297522 6.941228 7.075228 7.214656 40 H 6.860273 5.154857 4.628411 4.613569 4.790851 41 H 4.034897 3.827192 2.725648 3.862785 3.817918 42 H 5.547687 6.137418 5.438167 6.176641 6.058327 43 H 5.021261 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084849 4.226139 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171648 1.093022 48 H 5.881814 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859852 8.748799 29 C 6.579268 8.992416 8.554670 12.912223 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494365 7.770744 32 H 6.769878 7.943547 7.060154 8.909902 7.156931 33 H 5.732497 7.626437 7.224897 11.301377 8.089867 34 H 2.428736 4.179005 3.163877 7.102972 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741831 2.729838 4.583251 2.163218 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785499 8.671496 13.629897 9.876668 44 H 3.382592 5.142264 5.011105 9.887906 6.132714 45 H 2.554875 3.925592 3.539289 8.134949 4.485699 46 H 2.767097 4.797420 4.188656 8.574376 5.084863 47 H 2.690678 4.482427 4.395245 9.434627 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079496 9.034268 7.925750 6.715110 27 C 8.701212 9.609097 9.364008 8.142002 7.057335 28 C 10.084495 10.992477 10.722790 9.478710 8.418517 29 C 10.848527 11.856185 11.712667 10.522983 9.381387 30 C 10.332888 11.440587 11.459997 10.364855 9.134188 31 C 8.979197 10.110786 10.191784 9.149175 7.886794 32 H 7.930553 8.381536 8.115134 7.353347 6.843876 33 H 9.104144 10.069954 10.132486 9.232147 8.174446 34 H 5.107207 6.002231 5.849500 4.732825 3.539560 35 H 6.804350 8.074401 8.403554 7.546451 6.171339 36 H 2.932297 4.252799 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668640 7.394878 6.411516 42 H 11.925691 12.922291 12.749785 11.539438 10.419771 43 H 11.064789 12.224686 12.326940 11.277440 10.014078 44 H 7.097181 8.255977 8.569513 7.792934 6.556466 45 H 5.425955 6.527299 6.827123 6.108561 4.918110 46 H 6.441717 7.429043 7.308092 6.150816 4.920390 47 H 6.779221 7.935565 8.090673 7.125546 5.813447 48 H 7.832418 8.935364 8.935485 7.822519 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625553 6.449297 7.212614 7.220846 33 H 3.166489 3.691056 4.104804 4.099194 3.622103 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341461 9.145998 10.516513 11.167015 10.526913 38 H 10.057746 10.632964 12.018660 12.853053 12.391349 39 H 8.148511 8.179882 9.462093 10.598643 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192119 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026385 4.977358 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747115 8.548863 5.221554 5.207273 37 H 9.149661 8.385501 9.278768 5.635457 6.817831 38 H 11.045396 9.135762 10.909097 7.025663 8.942895 39 H 9.444213 7.408420 9.509024 5.021432 8.084456 40 H 7.128764 6.481461 7.589322 2.755672 5.630269 41 H 3.369568 5.286249 4.249563 3.171777 4.523268 42 H 3.390737 7.995267 4.866336 6.933455 6.065732 43 H 2.136404 8.009651 4.124306 6.557336 4.577998 44 H 2.810310 5.155505 2.679641 3.643637 2.559923 45 H 4.108170 4.599317 3.788106 2.557235 3.021672 46 H 4.247583 7.421938 6.262558 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879413 2.513094 48 H 3.063719 7.888858 5.746283 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763453 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090438 7.331112 5.431301 42 H 11.095783 12.250107 13.924514 11.573574 9.489889 43 H 9.732361 11.175764 13.144306 11.547111 9.237940 44 H 6.033363 7.108794 9.063420 8.307998 6.114548 45 H 4.831134 5.527613 7.345634 6.680169 4.606851 46 H 5.808383 6.877570 8.454211 6.377347 4.041412 47 H 5.372542 6.965284 8.864657 7.544044 5.156746 48 H 6.703195 8.112408 9.924596 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189298001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2995 942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000012 0.000000356 0.000000129 2 9 0.000000262 0.000000919 0.000000528 3 9 -0.000000153 0.000000595 0.000000042 4 8 -0.000000035 0.000000041 -0.000000078 5 7 0.000000327 -0.000000207 0.000000605 6 7 0.000000438 -0.000000385 0.000000180 7 7 0.000000918 -0.000000284 0.000000734 8 7 -0.000000124 0.000000004 -0.000000249 9 7 -0.000000449 -0.000001782 -0.000000963 10 6 0.000000629 -0.000000389 0.000000375 11 6 0.000000665 -0.000000114 0.000000586 12 6 0.000000375 0.000000212 0.000000369 13 6 0.000000008 0.000000296 0.000000169 14 6 -0.000000095 0.000000501 0.000000065 15 6 -0.000000397 0.000000683 -0.000000149 16 6 -0.000000117 0.000000262 0.000000009 17 6 -0.000000153 0.000000030 -0.000000067 18 6 -0.000000203 -0.000000178 -0.000000210 19 6 -0.000000470 -0.000001484 -0.000000894 20 6 -0.000000201 -0.000000543 -0.000000376 21 6 -0.000000166 -0.000000759 -0.000000293 22 6 -0.000000165 -0.000001092 -0.000000528 23 6 -0.000000277 -0.000001219 -0.000000634 24 6 -0.000000377 -0.000000997 -0.000000574 25 6 -0.000000306 -0.000000644 -0.000000550 26 6 0.000000052 0.000000527 0.000000227 27 6 -0.000000028 0.000000447 0.000000080 28 6 -0.000000064 0.000000711 0.000000105 29 6 0.000000069 0.000000947 0.000000379 30 6 0.000000191 0.000001029 0.000000488 31 6 0.000000159 0.000000857 0.000000343 32 1 0.000000626 -0.000000796 0.000000380 33 1 0.000000607 0.000000286 0.000000641 34 1 -0.000000110 -0.000000095 -0.000000099 35 1 0.000000024 0.000000707 0.000000229 36 1 -0.000000078 -0.000000040 -0.000000116 37 1 -0.000000046 -0.000000659 -0.000000236 38 1 -0.000000169 -0.000001218 -0.000000521 39 1 -0.000000488 -0.000001074 -0.000000800 40 1 -0.000000374 -0.000000506 -0.000000521 41 1 -0.000000128 0.000000226 -0.000000045 42 1 0.000000070 0.000001121 0.000000412 43 1 0.000000276 0.000001258 0.000000631 44 1 0.000000439 0.000000342 0.000000545 45 1 0.000000331 -0.000000023 0.000000294 46 1 -0.000000464 0.000000472 -0.000000312 47 1 -0.000000466 0.000000805 -0.000000220 48 1 -0.000000373 0.000000855 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000529 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 0.000000034 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= -3.50D-11 DEPred=-8.47D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.85721573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 -0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.948194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815037 2.790371 3 9 0 2.386535 9.352721 -0.045694 4 8 0 1.084103 8.429512 4.475448 5 7 0 1.111882 11.211060 5.092801 6 7 0 2.119615 10.938329 5.949387 7 7 0 2.690776 12.639386 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765267 4.201931 11.975030 10 6 0 3.039182 11.819599 5.596146 11 6 0 1.470183 12.222792 4.280608 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053786 9.196368 4.180117 14 6 0 -1.351950 8.342818 4.378003 15 6 0 -1.367108 7.117281 3.454777 16 6 0 -1.474116 7.894579 5.808752 17 6 0 -2.183383 7.277737 8.053090 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981022 4.684201 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110087 6.365465 10.063854 22 6 0 0.820330 5.789949 10.913493 23 6 0 2.016642 5.276177 10.391301 24 6 0 2.266347 5.347895 9.013791 25 6 0 1.326207 5.922802 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288435 1.971344 28 6 0 1.298756 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862266 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875787 6.102707 33 1 0 0.819237 12.621140 3.514914 34 1 0 0.904847 7.986689 5.328332 35 1 0 -2.211281 8.976490 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020148 6.779488 10.485423 38 1 0 0.631332 5.743138 11.980529 39 1 0 3.191609 4.950916 8.610008 40 1 0 1.514957 5.971725 7.106325 41 1 0 1.959748 8.677232 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472714 0.357952 44 1 0 -0.940697 11.088950 4.832313 45 1 0 -0.255091 10.114676 6.144215 46 1 0 -0.485819 6.497252 3.634455 47 1 0 -2.261073 6.515255 3.636678 48 1 0 -1.369395 7.424941 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889969 5.610909 2.849370 0.000000 6 N 5.931009 5.191592 6.206964 3.088519 1.350426 7 N 7.631359 5.337295 5.675141 4.507055 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150261 9.016918 10.175137 10 C 7.212568 5.853096 6.192075 4.070748 2.082826 11 C 6.597617 4.029099 5.271992 3.817852 1.345972 12 C 4.088578 3.016212 5.832486 2.422633 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923943 18 C 2.543405 6.357610 8.778618 4.076002 5.343194 19 C 8.189469 11.583979 12.250043 7.982081 9.174992 20 C 3.983144 7.641963 9.476517 4.753335 6.055167 21 C 4.699786 8.733154 10.833273 6.075909 7.048714 22 C 6.074299 9.959009 11.629709 6.963139 7.959517 23 C 6.765145 10.226127 11.210973 6.768343 8.007217 24 C 6.297210 9.317116 9.905925 5.611650 7.147283 25 C 4.981844 7.997370 8.968440 4.473579 6.123580 26 C 5.266995 2.375272 3.626783 2.359043 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837471 4.794719 3.124972 33 H 6.782700 3.424331 5.081035 4.308425 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044065 6.847545 37 H 4.424021 8.743939 11.363602 6.578013 7.298270 38 H 6.770949 10.821214 12.678324 7.984226 8.807378 39 H 7.122508 9.756653 9.743984 5.799724 7.475655 40 H 4.925973 7.377588 7.958779 3.625999 5.627378 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371090 2.555355 4.509793 5.768628 5.449577 44 H 4.153641 2.315877 6.154666 3.361514 2.072641 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472442 2.627842 5.186464 47 H 3.464353 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186707 11.276836 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962240 0.000000 11 C 2.203732 1.321983 5.672331 11.349262 2.086854 12 C 2.433712 3.603048 3.376433 10.050669 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039321 2.306679 7.760711 7.344403 18 C 5.242637 7.370876 1.378628 6.862796 6.549233 19 C 8.252515 10.400525 6.487083 1.163107 9.112892 20 C 5.632502 7.872628 2.462875 5.393382 6.856305 21 C 6.543049 8.796590 3.732601 4.832374 7.721781 22 C 7.268859 9.520633 4.877821 3.510173 8.339914 23 C 7.197303 9.410044 5.090056 2.592275 8.176520 24 C 6.376915 8.549017 4.252045 3.511258 7.359383 25 C 5.543351 7.742665 2.871079 4.833950 6.659268 26 C 4.030779 4.384341 4.428572 11.349541 4.665402 27 C 4.406747 4.500218 5.184422 11.515255 4.793940 28 C 5.494155 5.080836 6.533951 12.828815 5.644500 29 C 6.186652 5.536353 7.209795 13.920855 6.317579 30 C 5.925642 5.438113 6.691542 13.794182 6.220041 31 C 4.916588 4.881699 5.366661 12.575041 5.443488 32 H 2.100892 2.150984 6.359910 9.665626 1.081882 33 H 3.232569 2.148952 6.167524 12.293728 3.146768 34 H 3.251699 5.040923 1.913830 8.166088 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897798 8.927704 3.350617 7.717066 8.197392 37 H 6.908668 9.115454 4.073367 5.635860 8.110851 38 H 8.098128 10.329708 5.836086 3.492406 9.136820 39 H 6.639065 8.699321 4.891983 3.494772 7.502361 40 H 5.135296 7.229722 2.524954 5.648040 6.229088 41 H 4.196353 4.568171 4.926722 10.706381 4.597910 42 H 7.135028 6.263850 8.282895 14.922182 7.144171 43 H 6.722197 6.106774 7.453148 14.707887 6.988186 44 H 3.261296 3.957248 4.088090 10.981600 4.117854 45 H 2.521030 4.186618 2.766221 9.226171 3.749584 46 H 5.645385 6.978067 2.990743 9.638746 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954193 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672957 18 C 6.677295 4.387643 4.271200 3.671005 4.347087 19 C 10.386741 8.973214 8.930554 8.920800 9.263591 20 C 7.394468 5.368948 5.284207 4.933881 5.478599 21 C 8.381615 6.411724 6.529591 6.146630 6.769433 22 C 9.262772 7.492132 7.596455 7.344970 7.885375 23 C 9.267937 7.684050 7.631080 7.543969 7.934406 24 C 8.384575 6.840134 6.599861 6.599407 6.872798 25 C 7.406758 5.641335 5.344384 5.237345 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664787 28 C 4.410793 4.728962 3.809607 4.770381 4.656373 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874733 5.922516 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877625 4.951777 5.672065 37 H 8.621545 6.564235 6.821441 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863999 39 H 8.636388 7.297492 6.941210 7.075224 7.214668 40 H 6.860213 5.154822 4.628388 4.613565 4.790866 41 H 4.034882 3.827191 2.725648 3.862784 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058325 43 H 5.021268 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084840 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552719 10.525251 7.368942 28 C 6.127442 8.530598 7.905708 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912218 9.548910 30 C 5.875056 8.223348 7.968249 12.734348 9.098614 31 C 4.533759 6.861610 6.616153 11.494362 7.770744 32 H 6.769872 7.943540 7.060141 8.909862 7.156910 33 H 5.732499 7.626449 7.224898 11.301358 8.089861 34 H 2.428736 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759356 6.901863 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521052 8.785503 8.671499 13.629895 9.876669 44 H 3.382599 5.142277 5.011112 9.887903 6.132718 45 H 2.554876 3.925599 3.539293 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574384 5.084868 47 H 2.690677 4.482422 4.395245 9.434634 5.581538 48 H 3.436327 5.707075 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034265 7.925739 6.715099 27 C 8.701219 9.609102 9.364004 8.141990 7.057322 28 C 10.084502 10.992482 10.722786 9.478697 8.418505 29 C 10.848535 11.856190 11.712664 10.522971 9.381376 30 C 10.332897 11.440593 11.459995 10.364844 9.134178 31 C 8.979206 10.110792 10.191783 9.149165 7.886784 32 H 7.930555 8.381530 8.115099 7.353286 6.843821 33 H 9.104161 10.069963 10.132471 9.232111 8.174412 34 H 5.107214 6.002236 5.849497 4.732813 3.539547 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668635 7.394864 6.411501 42 H 11.925699 12.922296 12.749782 11.539426 10.419761 43 H 11.064798 12.224693 12.326939 11.277431 10.014069 44 H 7.097200 8.255991 8.569512 7.792919 6.556451 45 H 5.425973 6.527312 6.827121 6.108544 4.918091 46 H 6.441717 7.429045 7.308099 6.150829 4.920402 47 H 6.779216 7.935562 8.090680 7.125560 5.813461 48 H 7.832419 8.935366 8.935491 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449312 7.212630 7.220860 33 H 3.166476 3.691034 4.104782 4.099179 3.622098 34 H 3.196111 3.611470 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105755 36 H 7.302287 8.313671 9.601725 10.033010 9.219313 37 H 8.341478 9.146013 10.516528 11.167031 10.526931 38 H 10.057757 10.632973 12.018669 12.853063 12.391360 39 H 8.148493 8.179861 9.462073 10.598624 10.582412 40 H 5.896198 6.121854 7.460139 8.471794 8.316535 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026377 4.977344 0.000000 35 H 2.834333 7.123831 4.781310 3.478078 0.000000 36 H 7.859565 8.747109 8.548878 5.221554 5.207273 37 H 9.149678 8.385526 9.278806 5.635471 6.817838 38 H 11.045407 9.135771 10.909119 7.025672 8.942898 39 H 9.444197 7.408335 9.508968 5.021414 8.084451 40 H 7.128746 6.481383 7.589268 2.755644 5.630265 41 H 3.369568 5.286258 4.249537 3.171776 4.523268 42 H 3.390737 7.995285 4.866321 6.933455 6.065735 43 H 2.136404 8.009666 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421936 6.262545 2.649830 3.062936 47 H 4.427274 8.598616 6.839955 3.879416 2.513095 48 H 3.063717 7.888862 5.746274 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807146 10.090446 7.331090 5.431276 42 H 11.095784 12.250122 13.924524 11.573555 9.489870 43 H 9.732365 11.175782 13.144318 11.547095 9.237924 44 H 6.033377 7.108827 9.063442 8.307972 6.114520 45 H 4.831142 5.527646 7.345655 6.680142 4.606817 46 H 5.808380 6.877567 8.454210 6.377363 4.041431 47 H 5.372536 6.965272 8.864650 7.544064 5.156770 48 H 6.703192 8.112406 9.924596 8.087632 5.702784 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871725 5.983257 4.908322 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2192083620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000010 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3173 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2438 611. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000070 0.000000426 0.000000037 2 9 0.000000284 0.000000898 0.000000549 3 9 -0.000000149 0.000000602 0.000000027 4 8 -0.000000088 0.000000025 -0.000000045 5 7 0.000000573 -0.000000009 0.000000264 6 7 0.000000539 -0.000000463 0.000000488 7 7 0.000000554 -0.000000336 0.000000566 8 7 -0.000000194 -0.000000037 -0.000000146 9 7 -0.000000414 -0.000001820 -0.000000928 10 6 0.000000628 -0.000000567 0.000000421 11 6 0.000000626 0.000000153 0.000000607 12 6 0.000000264 0.000000071 0.000000369 13 6 0.000000079 0.000000297 0.000000104 14 6 -0.000000097 0.000000529 0.000000080 15 6 -0.000000341 0.000000658 -0.000000161 16 6 -0.000000032 0.000000277 -0.000000033 17 6 -0.000000086 -0.000000009 -0.000000084 18 6 -0.000000126 -0.000000189 -0.000000178 19 6 -0.000000529 -0.000001436 -0.000000950 20 6 -0.000000202 -0.000000541 -0.000000312 21 6 -0.000000139 -0.000000716 -0.000000365 22 6 -0.000000102 -0.000001097 -0.000000553 23 6 -0.000000309 -0.000001208 -0.000000630 24 6 -0.000000424 -0.000000998 -0.000000600 25 6 -0.000000304 -0.000000714 -0.000000500 26 6 0.000000051 0.000000555 0.000000210 27 6 -0.000000068 0.000000480 0.000000090 28 6 -0.000000015 0.000000635 0.000000221 29 6 0.000000060 0.000000985 0.000000324 30 6 0.000000173 0.000001048 0.000000451 31 6 0.000000200 0.000000786 0.000000478 32 1 0.000000666 -0.000000801 0.000000401 33 1 0.000000674 0.000000226 0.000000738 34 1 -0.000000107 -0.000000073 -0.000000145 35 1 -0.000000004 0.000000700 0.000000210 36 1 -0.000000061 -0.000000064 -0.000000066 37 1 -0.000000054 -0.000000611 -0.000000241 38 1 -0.000000160 -0.000001194 -0.000000521 39 1 -0.000000518 -0.000001099 -0.000000798 40 1 -0.000000406 -0.000000514 -0.000000534 41 1 -0.000000142 0.000000250 -0.000000083 42 1 0.000000071 0.000001123 0.000000391 43 1 0.000000258 0.000001263 0.000000630 44 1 0.000000444 0.000000357 0.000000495 45 1 0.000000340 -0.000000005 0.000000341 46 1 -0.000000491 0.000000478 -0.000000320 47 1 -0.000000480 0.000000811 -0.000000207 48 1 -0.000000371 0.000000865 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000529 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 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.32D-11 DEPred=-6.95D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.45202606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.017870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978184 6.697038 2 9 0 -1.998398 10.815030 2.790370 3 9 0 2.386544 9.352732 -0.045690 4 8 0 1.084109 8.429513 4.475449 5 7 0 1.111874 11.211067 5.092799 6 7 0 2.119617 10.938336 5.949375 7 7 0 2.690750 12.639414 4.570853 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765256 4.201910 11.975030 10 6 0 3.039172 11.819619 5.596135 11 6 0 1.470159 12.222812 4.280615 12 6 0 -0.110308 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367096 7.117274 3.454777 16 6 0 -1.474112 7.894576 5.808751 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031232 7.771735 19 6 0 2.981014 4.684184 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110071 6.365497 10.063859 22 6 0 0.820343 5.789977 10.913498 23 6 0 2.016637 5.276166 10.391301 24 6 0 2.266326 5.347850 9.013786 25 6 0 1.326189 5.922761 8.172834 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971346 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497242 0.042743 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993487 11.875810 6.102688 33 1 0 0.819202 12.621163 3.514931 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211277 8.976481 4.142130 36 1 0 -2.733574 7.069894 8.959581 37 1 0 -1.020116 6.779553 10.485430 38 1 0 0.631358 5.743193 11.980537 39 1 0 3.191573 4.950839 8.610000 40 1 0 1.514926 5.971659 7.106317 41 1 0 1.959756 8.677240 2.417922 42 1 0 0.455432 10.811359 -0.987683 43 1 0 -1.573380 11.472709 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255088 10.114672 6.144217 46 1 0 -0.485806 6.497247 3.634458 47 1 0 -2.261061 6.515247 3.636675 48 1 0 -1.369379 7.424933 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246413 4.794724 0.000000 5 N 5.444964 3.889963 5.610906 2.849374 0.000000 6 N 5.931008 5.191585 6.206947 3.088515 1.350426 7 N 7.631349 5.337284 5.675147 4.507069 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380983 9 N 9.349677 12.700828 13.150267 9.016922 10.175156 10 C 7.212564 5.853087 6.192063 4.070753 2.082825 11 C 6.597603 4.029089 5.272006 3.817868 1.345972 12 C 4.088567 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527855 4.980217 5.923938 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583980 12.250048 7.982085 9.175009 20 C 3.983144 7.641961 9.476520 4.753337 6.055175 21 C 4.699787 8.733141 10.833265 6.075899 7.048697 22 C 6.074299 9.958999 11.629704 6.963131 7.959506 23 C 6.765144 10.226127 11.210977 6.768346 8.007232 24 C 6.297208 9.317126 9.905940 5.611666 7.147322 25 C 4.981842 7.997380 8.968455 4.473596 6.123620 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034952 4.685621 29 C 7.842456 3.617508 2.352515 4.948575 5.159370 30 C 6.929461 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928158 6.837451 4.794721 3.124972 33 H 6.782680 3.424320 5.081066 4.308445 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239592 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449029 7.254356 10.607632 6.044063 6.847538 37 H 4.424023 8.743915 11.363585 6.577993 7.298230 38 H 6.770951 10.821198 12.678312 7.984212 8.807354 39 H 7.122505 9.756671 9.744009 5.799749 7.475714 40 H 4.925969 7.377607 7.958805 3.626033 5.627442 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128862 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153623 2.315877 6.154668 3.361514 2.072641 45 H 3.494981 3.844205 6.773015 2.723600 2.043562 46 H 4.209507 4.652276 5.472448 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944377 5.962190 48 H 4.611218 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186734 11.276873 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962278 0.000000 11 C 2.203732 1.321983 5.672340 11.349289 2.086854 12 C 2.433712 3.603047 3.376434 10.050676 3.472778 13 C 3.299757 4.420374 2.971712 10.014505 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943038 3.172541 10.365090 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370883 1.378628 6.862795 6.549243 19 C 8.252540 10.400558 6.487082 1.163107 9.112927 20 C 5.632517 7.872642 2.462875 5.393381 6.856323 21 C 6.543038 8.796575 3.732598 4.832374 7.721770 22 C 7.268854 9.520628 4.877818 3.510173 8.339912 23 C 7.197325 9.410073 5.090055 2.592275 8.176550 24 C 6.376965 8.549076 4.252047 3.511258 7.359445 25 C 5.543400 7.742720 2.871082 4.833950 6.659326 26 C 4.030768 4.384341 4.428573 11.349544 4.665394 27 C 4.406733 4.500223 5.184424 11.515260 4.793931 28 C 5.494140 5.080839 6.533952 12.828820 5.644488 29 C 6.186637 5.536349 7.209795 13.920859 6.317565 30 C 5.925630 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881692 5.366661 12.575044 5.443477 32 H 2.100892 2.150984 6.359926 9.665672 1.081882 33 H 3.232569 2.148952 6.167531 12.293751 3.146768 34 H 3.251703 5.040939 1.913832 8.166091 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897800 8.927697 3.350617 7.717063 8.197393 37 H 6.908632 9.115411 4.073361 5.635861 8.110813 38 H 8.098108 10.329685 5.836082 3.492405 9.136800 39 H 6.639136 8.699409 4.891986 3.494772 7.502449 40 H 5.135372 7.229806 2.524960 5.648040 6.229174 41 H 4.196340 4.568182 4.926724 10.706386 4.597904 42 H 7.135013 6.263845 8.282896 14.922187 7.144156 43 H 6.722186 6.106762 7.453147 14.707890 6.988171 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645382 6.978077 2.990738 9.638736 6.678420 47 H 6.640982 7.930860 3.470232 10.544959 7.750375 48 H 6.088564 6.954195 4.179702 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387639 4.271199 3.671004 4.347086 19 C 10.386765 8.973220 8.930557 8.920798 9.263584 20 C 7.394477 5.368947 5.284208 4.933880 5.478596 21 C 8.381597 6.411704 6.529579 6.146626 6.769434 22 C 9.262762 7.492118 7.596447 7.344966 7.885374 23 C 9.267957 7.684054 7.631082 7.543968 7.934399 24 C 8.384623 6.840156 6.599874 6.599409 6.872787 25 C 7.406803 5.641358 5.344399 5.237347 5.562437 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922525 34 H 4.400231 2.662676 1.923721 2.474487 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621500 6.564197 6.821419 6.313048 7.047306 38 H 10.098409 8.352957 8.558060 8.275873 8.864001 39 H 8.636459 7.297528 6.941232 7.075228 7.214654 40 H 6.860285 5.154864 4.628415 4.613570 4.790849 41 H 4.034900 3.827192 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176641 6.058327 43 H 5.021261 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748799 29 C 6.579268 8.992416 8.554670 12.912222 9.548910 30 C 5.875054 8.223345 7.968247 12.734351 9.098614 31 C 4.533757 6.861606 6.616150 11.494364 7.770743 32 H 6.769879 7.943547 7.060155 8.909905 7.156933 33 H 5.732497 7.626435 7.224896 11.301378 8.089867 34 H 2.428736 4.179005 3.163877 7.102971 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829153 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888940 7.132971 6.272425 9.759361 6.901866 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521050 8.785498 8.671496 13.629897 9.876667 44 H 3.382591 5.142262 5.011103 9.887906 6.132713 45 H 2.554875 3.925591 3.539288 8.134949 4.485698 46 H 2.767096 4.797420 4.188655 8.574375 5.084863 47 H 2.690678 4.482428 4.395246 9.434626 5.581536 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079494 9.034267 7.925752 6.715113 27 C 8.701210 9.609096 9.364008 8.142004 7.057337 28 C 10.084493 10.992475 10.722790 9.478712 8.418519 29 C 10.848525 11.856183 11.712667 10.522985 9.381389 30 C 10.332886 11.440585 11.459997 10.364856 9.134190 31 C 8.979195 10.110784 10.191784 9.149176 7.886796 32 H 7.930549 8.381533 8.115137 7.353356 6.843885 33 H 9.104139 10.069950 10.132487 9.232154 8.174452 34 H 5.107205 6.002229 5.849500 4.732827 3.539563 35 H 6.804349 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251587 9.044852 8.668640 7.394880 6.411518 42 H 11.925689 12.922289 12.749785 11.539440 10.419773 43 H 11.064786 12.224684 12.326940 11.277442 10.014079 44 H 7.097177 8.255973 8.569513 7.792937 6.556469 45 H 5.425950 6.527295 6.827123 6.108564 4.918114 46 H 6.441718 7.429043 7.308090 6.150814 4.920388 47 H 6.779223 7.935566 8.090673 7.125543 5.813444 48 H 7.832419 8.935364 8.935484 7.822517 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449294 7.212611 7.220843 33 H 3.166492 3.691060 4.104808 4.099197 3.622105 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302284 8.313671 9.601724 10.033008 9.219309 37 H 8.341457 9.145995 10.516509 11.167011 10.526909 38 H 10.057743 10.632961 12.018657 12.853050 12.391346 39 H 8.148515 8.179885 9.462096 10.598647 10.582432 40 H 5.896223 6.121881 7.460164 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435404 5.026386 4.977361 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747114 8.548860 5.221554 5.207273 37 H 9.149656 8.385492 9.278758 5.635453 6.817830 38 H 11.045392 9.135755 10.909090 7.025660 8.942894 39 H 9.444217 7.408434 9.509034 5.021435 8.084457 40 H 7.128768 6.481476 7.589333 2.755678 5.630271 41 H 3.369568 5.286247 4.249567 3.171777 4.523268 42 H 3.390737 7.995264 4.866339 6.933455 6.065732 43 H 2.136404 8.009649 4.124307 6.557336 4.577998 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108170 4.599317 3.788105 2.557235 3.021672 46 H 4.247584 7.421938 6.262561 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210007 8.807130 10.090435 7.331116 5.431306 42 H 11.095782 12.250103 13.924511 11.573577 9.489893 43 H 9.732360 11.175760 13.144303 11.547114 9.237944 44 H 6.033361 7.108786 9.063415 8.308003 6.114555 45 H 4.831132 5.527605 7.345628 6.680175 4.606859 46 H 5.808383 6.877572 8.454212 6.377344 4.041408 47 H 5.372544 6.965288 8.864660 7.544040 5.156741 48 H 6.703196 8.112408 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189377183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2222 1096. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000002 0.000000361 0.000000132 2 9 0.000000277 0.000000916 0.000000520 3 9 -0.000000146 0.000000593 0.000000041 4 8 -0.000000055 0.000000042 -0.000000068 5 7 0.000000427 -0.000000123 0.000000629 6 7 0.000000391 -0.000000397 0.000000156 7 7 0.000000874 -0.000000214 0.000000635 8 7 -0.000000109 -0.000000022 -0.000000166 9 7 -0.000000445 -0.000001789 -0.000000958 10 6 0.000000607 -0.000000488 0.000000464 11 6 0.000000573 -0.000000177 0.000000555 12 6 0.000000416 0.000000240 0.000000364 13 6 0.000000022 0.000000298 0.000000175 14 6 -0.000000079 0.000000482 0.000000040 15 6 -0.000000412 0.000000687 -0.000000156 16 6 -0.000000176 0.000000269 0.000000022 17 6 -0.000000087 0.000000032 -0.000000097 18 6 -0.000000174 -0.000000197 -0.000000214 19 6 -0.000000368 -0.000001542 -0.000000803 20 6 -0.000000224 -0.000000518 -0.000000430 21 6 -0.000000161 -0.000000760 -0.000000309 22 6 -0.000000258 -0.000001043 -0.000000493 23 6 -0.000000298 -0.000001204 -0.000000662 24 6 -0.000000379 -0.000000985 -0.000000677 25 6 -0.000000329 -0.000000630 -0.000000547 26 6 0.000000069 0.000000513 0.000000212 27 6 -0.000000031 0.000000442 0.000000092 28 6 -0.000000076 0.000000717 0.000000096 29 6 0.000000079 0.000000941 0.000000377 30 6 0.000000180 0.000001030 0.000000508 31 6 0.000000139 0.000000865 0.000000332 32 1 0.000000663 -0.000000786 0.000000399 33 1 0.000000644 0.000000285 0.000000673 34 1 -0.000000108 -0.000000090 -0.000000109 35 1 0.000000031 0.000000717 0.000000230 36 1 -0.000000098 -0.000000040 -0.000000108 37 1 -0.000000047 -0.000000669 -0.000000234 38 1 -0.000000168 -0.000001226 -0.000000515 39 1 -0.000000480 -0.000001075 -0.000000797 40 1 -0.000000367 -0.000000510 -0.000000503 41 1 -0.000000138 0.000000230 -0.000000041 42 1 0.000000070 0.000001124 0.000000408 43 1 0.000000275 0.000001260 0.000000627 44 1 0.000000445 0.000000334 0.000000562 45 1 0.000000327 -0.000000018 0.000000285 46 1 -0.000000460 0.000000476 -0.000000308 47 1 -0.000000465 0.000000800 -0.000000223 48 1 -0.000000373 0.000000851 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000528 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 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= -6.82D-11 DEPred=-1.02D-11 R= 6.70D+00 Trust test= 6.70D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.19820489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 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0.00000 0.00001 0.00001 -1.77012 D66 1.34322 0.00000 0.00000 0.00001 0.00001 1.34323 D67 0.30181 0.00000 0.00000 0.00001 0.00001 0.30182 D68 -2.86802 0.00000 0.00000 0.00001 0.00001 -2.86802 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13923 -0.00000 0.00000 -0.00000 -0.00000 -3.13923 D71 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D72 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D73 2.86915 0.00000 0.00000 0.00003 0.00003 2.86918 D74 -0.27377 0.00000 0.00000 0.00003 0.00003 -0.27374 D75 -0.28845 0.00000 0.00000 0.00003 0.00003 -0.28842 D76 2.85181 0.00000 0.00000 0.00003 0.00003 2.85184 D77 3.12998 0.00000 0.00000 0.00000 0.00000 3.12998 D78 -0.03049 0.00000 0.00000 0.00000 0.00000 -0.03049 D79 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D80 3.11242 0.00000 0.00000 0.00000 0.00000 3.11242 D81 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D82 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D83 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 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0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.334631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815037 2.790370 3 9 0 2.386536 9.352722 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211060 5.092801 6 7 0 2.119615 10.938329 5.949387 7 7 0 2.690775 12.639387 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765266 4.201930 11.975030 10 6 0 3.039181 11.819600 5.596146 11 6 0 1.470182 12.222793 4.280608 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053786 9.196368 4.180117 14 6 0 -1.351950 8.342818 4.378003 15 6 0 -1.367108 7.117280 3.454778 16 6 0 -1.474116 7.894579 5.808752 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789950 10.913493 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266346 5.347893 9.013791 25 6 0 1.326206 5.922800 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288435 1.971344 28 6 0 1.298756 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785312 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875788 6.102706 33 1 0 0.819236 12.621141 3.514914 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976489 4.142135 36 1 0 -2.733579 7.069885 8.959578 37 1 0 -1.020146 6.779491 10.485423 38 1 0 0.631333 5.743140 11.980530 39 1 0 3.191607 4.950912 8.610008 40 1 0 1.514955 5.971722 7.106325 41 1 0 1.959748 8.677233 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255091 10.114676 6.144215 46 1 0 -0.485819 6.497252 3.634455 47 1 0 -2.261073 6.515254 3.636678 48 1 0 -1.369394 7.424941 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717507 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889969 5.610909 2.849370 0.000000 6 N 5.931008 5.191591 6.206963 3.088518 1.350426 7 N 7.631359 5.337295 5.675142 4.507055 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380975 9 N 9.349678 12.700826 13.150261 9.016918 10.175138 10 C 7.212567 5.853096 6.192075 4.070749 2.082826 11 C 6.597616 4.029099 5.271992 3.817853 1.345972 12 C 4.088577 3.016212 5.832486 2.422633 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527854 4.980218 5.923943 18 C 2.543405 6.357610 8.778618 4.076002 5.343194 19 C 8.189469 11.583979 12.250043 7.982081 9.174993 20 C 3.983144 7.641963 9.476517 4.753336 6.055168 21 C 4.699786 8.733154 10.833272 6.075909 7.048713 22 C 6.074299 9.959009 11.629709 6.963138 7.959516 23 C 6.765145 10.226127 11.210973 6.768344 8.007218 24 C 6.297210 9.317117 9.905926 5.611651 7.147285 25 C 4.981844 7.997370 8.968441 4.473579 6.123582 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837470 4.794719 3.124972 33 H 6.782699 3.424331 5.081036 4.308426 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044064 6.847545 37 H 4.424021 8.743938 11.363601 6.578012 7.298269 38 H 6.770949 10.821213 12.678323 7.984225 8.807377 39 H 7.122507 9.756654 9.743985 5.799725 7.475658 40 H 4.925973 7.377588 7.958780 3.626000 5.627380 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153640 2.315877 6.154666 3.361514 2.072641 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472442 2.627842 5.186464 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186708 11.276837 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672332 11.349263 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760711 7.344403 18 C 5.242637 7.370876 1.378628 6.862796 6.549233 19 C 8.252516 10.400526 6.487083 1.163107 9.112894 20 C 5.632503 7.872628 2.462875 5.393382 6.856306 21 C 6.543049 8.796589 3.732601 4.832374 7.721780 22 C 7.268858 9.520633 4.877821 3.510173 8.339914 23 C 7.197304 9.410045 5.090056 2.592275 8.176521 24 C 6.376917 8.549019 4.252046 3.511258 7.359386 25 C 5.543353 7.742667 2.871079 4.833950 6.659270 26 C 4.030778 4.384341 4.428572 11.349541 4.665401 27 C 4.406746 4.500218 5.184422 11.515255 4.793940 28 C 5.494155 5.080836 6.533951 12.828815 5.644500 29 C 6.186651 5.536353 7.209795 13.920855 6.317579 30 C 5.925642 5.438113 6.691542 13.794182 6.220041 31 C 4.916588 4.881699 5.366661 12.575041 5.443488 32 H 2.100892 2.150984 6.359911 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040924 1.913830 8.166088 4.395260 35 H 5.086417 6.134393 3.322203 10.948505 6.145306 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073367 5.635860 8.110849 38 H 8.098127 10.329707 5.836085 3.492406 9.136819 39 H 6.639069 8.699325 4.891983 3.494772 7.502365 40 H 5.135300 7.229725 2.524955 5.648040 6.229092 41 H 4.196353 4.568171 4.926722 10.706381 4.597910 42 H 7.135027 6.263850 8.282895 14.922182 7.144171 43 H 6.722197 6.106773 7.453148 14.707887 6.988185 44 H 3.261296 3.957248 4.088090 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226171 3.749584 46 H 5.645385 6.978067 2.990743 9.638746 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677295 4.387642 4.271200 3.671005 4.347087 19 C 10.386742 8.973214 8.930554 8.920799 9.263591 20 C 7.394468 5.368948 5.284207 4.933881 5.478599 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262772 7.492132 7.596455 7.344969 7.885375 23 C 9.267938 7.684050 7.631080 7.543969 7.934405 24 C 8.384577 6.840135 6.599862 6.599407 6.872798 25 C 7.406760 5.641336 5.344385 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664787 28 C 4.410793 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922516 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313056 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863999 39 H 8.636391 7.297494 6.941211 7.075225 7.214668 40 H 6.860216 5.154824 4.628389 4.613565 4.790865 41 H 4.034883 3.827191 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084840 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552719 10.525251 7.368942 28 C 6.127442 8.530598 7.905708 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912218 9.548910 30 C 5.875056 8.223348 7.968249 12.734348 9.098614 31 C 4.533759 6.861610 6.616153 11.494362 7.770744 32 H 6.769872 7.943540 7.060141 8.909863 7.156911 33 H 5.732499 7.626448 7.224898 11.301358 8.089862 34 H 2.428735 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759356 6.901863 42 H 7.643448 10.059095 9.631008 13.929494 10.619066 43 H 6.521052 8.785503 8.671499 13.629895 9.876669 44 H 3.382599 5.142276 5.011111 9.887903 6.132718 45 H 2.554875 3.925599 3.539292 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574384 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581538 48 H 3.436327 5.707075 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079502 9.034265 7.925739 6.715100 27 C 8.701219 9.609102 9.364005 8.141990 7.057323 28 C 10.084502 10.992481 10.722786 9.478698 8.418506 29 C 10.848534 11.856190 11.712664 10.522972 9.381377 30 C 10.332897 11.440593 11.459995 10.364845 9.134179 31 C 8.979206 10.110792 10.191783 9.149166 7.886785 32 H 7.930555 8.381530 8.115100 7.353289 6.843824 33 H 9.104160 10.069962 10.132472 9.232113 8.174414 34 H 5.107213 6.002236 5.849498 4.732814 3.539547 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044857 8.668635 7.394864 6.411502 42 H 11.925698 12.922296 12.749782 11.539427 10.419761 43 H 11.064798 12.224692 12.326939 11.277432 10.014069 44 H 7.097199 8.255990 8.569512 7.792920 6.556452 45 H 5.425972 6.527312 6.827121 6.108545 4.918092 46 H 6.441717 7.429044 7.308099 6.150828 4.920401 47 H 6.779216 7.935562 8.090679 7.125559 5.813460 48 H 7.832419 8.935366 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449311 7.212629 7.220859 33 H 3.166477 3.691035 4.104783 4.099180 3.622098 34 H 3.196111 3.611470 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219313 37 H 8.341477 9.146012 10.516527 11.167030 10.526930 38 H 10.057756 10.632972 12.018669 12.853062 12.391360 39 H 8.148494 8.179862 9.462074 10.598625 10.582412 40 H 5.896199 6.121855 7.460140 8.471795 8.316536 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653791 4.733131 5.437918 5.221185 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026377 4.977345 0.000000 35 H 2.834333 7.123831 4.781310 3.478078 0.000000 36 H 7.859565 8.747108 8.548877 5.221554 5.207273 37 H 9.149678 8.385525 9.278804 5.635470 6.817837 38 H 11.045407 9.135770 10.909118 7.025671 8.942898 39 H 9.444197 7.408339 9.508971 5.021415 8.084451 40 H 7.128747 6.481387 7.589270 2.755645 5.630265 41 H 3.369568 5.286258 4.249539 3.171776 4.523268 42 H 3.390737 7.995284 4.866322 6.933455 6.065735 43 H 2.136404 8.009665 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262546 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879416 2.513095 48 H 3.063717 7.888862 5.746274 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807145 10.090446 7.331091 5.431277 42 H 11.095784 12.250122 13.924524 11.573556 9.489871 43 H 9.732365 11.175781 13.144317 11.547096 9.237925 44 H 6.033376 7.108826 9.063441 8.307973 6.114521 45 H 4.831141 5.527645 7.345654 6.680143 4.606819 46 H 5.808380 6.877567 8.454210 6.377362 4.041430 47 H 5.372536 6.965273 8.864650 7.544063 5.156769 48 H 6.703192 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055863 4.767123 4.408843 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295136 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191997071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2278 2146. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000049 0.000000418 0.000000048 2 9 0.000000277 0.000000901 0.000000552 3 9 -0.000000154 0.000000602 0.000000031 4 8 -0.000000076 0.000000028 -0.000000052 5 7 0.000000464 -0.000000051 0.000000229 6 7 0.000000596 -0.000000470 0.000000552 7 7 0.000000544 -0.000000398 0.000000619 8 7 -0.000000187 -0.000000046 -0.000000153 9 7 -0.000000484 -0.000001776 -0.000000991 10 6 0.000000638 -0.000000486 0.000000334 11 6 0.000000751 0.000000224 0.000000624 12 6 0.000000242 0.000000029 0.000000359 13 6 0.000000077 0.000000291 0.000000112 14 6 -0.000000102 0.000000527 0.000000084 15 6 -0.000000337 0.000000662 -0.000000155 16 6 -0.000000050 0.000000290 -0.000000061 17 6 -0.000000083 -0.000000018 -0.000000078 18 6 -0.000000138 -0.000000188 -0.000000141 19 6 -0.000000183 -0.000001648 -0.000000639 20 6 -0.000000202 -0.000000546 -0.000000292 21 6 -0.000000153 -0.000000695 -0.000000455 22 6 -0.000000309 -0.000001005 -0.000000488 23 6 -0.000000431 -0.000001135 -0.000000736 24 6 -0.000000396 -0.000000982 -0.000000829 25 6 -0.000000387 -0.000000676 -0.000000501 26 6 0.000000047 0.000000558 0.000000221 27 6 -0.000000053 0.000000477 0.000000075 28 6 -0.000000016 0.000000641 0.000000210 29 6 0.000000061 0.000000981 0.000000333 30 6 0.000000181 0.000001045 0.000000445 31 6 0.000000190 0.000000801 0.000000466 32 1 0.000000634 -0.000000812 0.000000388 33 1 0.000000655 0.000000223 0.000000732 34 1 -0.000000109 -0.000000078 -0.000000138 35 1 -0.000000005 0.000000700 0.000000212 36 1 -0.000000053 -0.000000061 -0.000000081 37 1 -0.000000031 -0.000000620 -0.000000236 38 1 -0.000000135 -0.000001208 -0.000000473 39 1 -0.000000470 -0.000001126 -0.000000784 40 1 -0.000000394 -0.000000521 -0.000000523 41 1 -0.000000138 0.000000246 -0.000000078 42 1 0.000000070 0.000001122 0.000000395 43 1 0.000000259 0.000001261 0.000000632 44 1 0.000000438 0.000000367 0.000000491 45 1 0.000000339 -0.000000008 0.000000356 46 1 -0.000000489 0.000000476 -0.000000321 47 1 -0.000000480 0.000000813 -0.000000206 48 1 -0.000000371 0.000000867 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000042 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= 6.68D-11 DEPred=-9.33D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.11948740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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=-1.249719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978184 6.697038 2 9 0 -1.998398 10.815029 2.790370 3 9 0 2.386546 9.352734 -0.045689 4 8 0 1.084109 8.429513 4.475449 5 7 0 1.111873 11.211067 5.092799 6 7 0 2.119617 10.938336 5.949374 7 7 0 2.690747 12.639417 4.570854 8 7 0 -0.488453 7.380319 6.491849 9 7 0 3.765255 4.201908 11.975030 10 6 0 3.039171 11.819621 5.596134 11 6 0 1.470156 12.222814 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351944 8.342812 4.378000 15 6 0 -1.367095 7.117273 3.454777 16 6 0 -1.474112 7.894575 5.808750 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031232 7.771734 19 6 0 2.981013 4.684183 11.264259 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110068 6.365503 10.063859 22 6 0 0.820346 5.789982 10.913498 23 6 0 2.016637 5.276165 10.391301 24 6 0 2.266323 5.347843 9.013785 25 6 0 1.326186 5.922755 8.172833 26 6 0 0.068958 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971347 28 6 0 1.298764 9.714403 0.656573 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993486 11.875812 6.102686 33 1 0 0.819198 12.621165 3.514933 34 1 0 0.904853 7.986687 5.328332 35 1 0 -2.211277 8.976480 4.142130 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020111 6.779563 10.485431 38 1 0 0.631363 5.743202 11.980539 39 1 0 3.191568 4.950828 8.609998 40 1 0 1.514921 5.971649 7.106315 41 1 0 1.959757 8.677241 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573380 11.472709 0.357953 44 1 0 -0.940704 11.088940 4.832316 45 1 0 -0.255089 10.114671 6.144217 46 1 0 -0.485805 6.497246 3.634458 47 1 0 -2.261059 6.515245 3.636674 48 1 0 -1.369377 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794724 0.000000 5 N 5.444963 3.889963 5.610906 2.849375 0.000000 6 N 5.931007 5.191585 6.206945 3.088515 1.350426 7 N 7.631347 5.337283 5.675148 4.507070 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380983 9 N 9.349677 12.700828 13.150267 9.016922 10.175158 10 C 7.212563 5.853086 6.192062 4.070754 2.082825 11 C 6.597601 4.029089 5.272007 3.817870 1.345972 12 C 4.088565 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232558 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527855 4.980217 5.923937 18 C 2.543405 6.357606 8.778619 4.076002 5.343196 19 C 8.189468 11.583981 12.250049 7.982085 9.175011 20 C 3.983144 7.641961 9.476520 4.753337 6.055175 21 C 4.699787 8.733139 10.833264 6.075897 7.048693 22 C 6.074299 9.958997 11.629703 6.963129 7.959503 23 C 6.765144 10.226127 11.210977 6.768346 8.007233 24 C 6.297208 9.317127 9.905942 5.611667 7.147327 25 C 4.981841 7.997381 8.968457 4.473598 6.123625 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034952 4.685620 29 C 7.842456 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719763 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928157 6.837449 4.794721 3.124972 33 H 6.782677 3.424319 5.081068 4.308447 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239593 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449029 7.254356 10.607633 6.044063 6.847537 37 H 4.424023 8.743911 11.363582 6.577990 7.298223 38 H 6.770951 10.821195 12.678310 7.984210 8.807349 39 H 7.122505 9.756673 9.744012 5.799752 7.475722 40 H 4.925968 7.377610 7.958809 3.626038 5.627451 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128861 43 H 7.371082 2.555354 4.509793 5.768628 5.449570 44 H 4.153621 2.315877 6.154668 3.361514 2.072641 45 H 3.494979 3.844206 6.773015 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464365 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469287 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438606 0.000000 9 N 9.186736 11.276876 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962281 0.000000 11 C 2.203732 1.321983 5.672341 11.349291 2.086854 12 C 2.433713 3.603048 3.376434 10.050676 3.472778 13 C 3.299756 4.420375 2.971712 10.014505 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742882 6.943038 3.172541 10.365089 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028376 8.039315 2.306679 7.760709 7.344405 18 C 5.242646 7.370883 1.378628 6.862795 6.549244 19 C 8.252542 10.400561 6.487083 1.163107 9.112930 20 C 5.632518 7.872643 2.462875 5.393382 6.856324 21 C 6.543034 8.796572 3.732597 4.832375 7.721767 22 C 7.268851 9.520625 4.877818 3.510174 8.339910 23 C 7.197327 9.410075 5.090055 2.592275 8.176553 24 C 6.376971 8.549083 4.252047 3.511258 7.359452 25 C 5.543407 7.742727 2.871082 4.833950 6.659333 26 C 4.030767 4.384341 4.428573 11.349545 4.665393 27 C 4.406732 4.500224 5.184424 11.515260 4.793930 28 C 5.494138 5.080838 6.533953 12.828820 5.644486 29 C 6.186636 5.536349 7.209795 13.920860 6.317564 30 C 5.925629 5.438103 6.691542 13.794186 6.220026 31 C 4.916577 4.881692 5.366661 12.575045 5.443476 32 H 2.100892 2.150984 6.359927 9.665676 1.081882 33 H 3.232569 2.148952 6.167532 12.293753 3.146768 34 H 3.251704 5.040941 1.913832 8.166091 4.395272 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897800 8.927696 3.350617 7.717063 8.197393 37 H 6.908625 9.115403 4.073360 5.635862 8.110806 38 H 8.098103 10.329679 5.836082 3.492406 9.136795 39 H 6.639146 8.699420 4.891987 3.494772 7.502461 40 H 5.135383 7.229817 2.524961 5.648041 6.229186 41 H 4.196338 4.568184 4.926724 10.706387 4.597904 42 H 7.135011 6.263844 8.282896 14.922188 7.144154 43 H 6.722184 6.106760 7.453147 14.707890 6.988170 44 H 3.261298 3.957244 4.088087 10.981604 4.117854 45 H 2.521034 4.186617 2.766223 9.226175 3.749586 46 H 5.645382 6.978078 2.990737 9.638735 6.678420 47 H 6.640982 7.930861 3.470232 10.544959 7.750376 48 H 6.088564 6.954196 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389967 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899030 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789382 4.818321 3.915602 4.672961 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386767 8.973220 8.930557 8.920799 9.263584 20 C 7.394477 5.368947 5.284207 4.933880 5.478596 21 C 8.381593 6.411700 6.529577 6.146625 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885374 23 C 9.267958 7.684054 7.631082 7.543967 7.934399 24 C 8.384629 6.840159 6.599876 6.599409 6.872786 25 C 7.406809 5.641361 5.344401 5.237348 5.562435 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744898 3.587159 2.534395 3.622874 3.664788 28 C 4.410804 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641396 33 H 1.081064 2.859773 3.596361 4.874736 5.922526 34 H 4.400233 2.662677 1.923721 2.474487 3.070478 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621492 6.564190 6.821415 6.313047 7.047307 38 H 10.098403 8.352952 8.558057 8.275873 8.864002 39 H 8.636469 7.297533 6.941235 7.075229 7.214652 40 H 6.860295 5.154871 4.628419 4.613571 4.790846 41 H 4.034902 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080635 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992416 8.554669 12.912223 9.548910 30 C 5.875054 8.223344 7.968247 12.734351 9.098614 31 C 4.533757 6.861605 6.616150 11.494365 7.770743 32 H 6.769880 7.943547 7.060156 8.909908 7.156934 33 H 5.732497 7.626433 7.224896 11.301380 8.089867 34 H 2.428736 4.179004 3.163876 7.102972 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741833 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888940 7.132971 6.272425 9.759362 6.901866 42 H 7.643447 10.059093 9.631007 13.929499 10.619067 43 H 6.521050 8.785498 8.671496 13.629897 9.876667 44 H 3.382591 5.142260 5.011102 9.887906 6.132712 45 H 2.554875 3.925589 3.539287 8.134949 4.485697 46 H 2.767096 4.797421 4.188655 8.574374 5.084863 47 H 2.690678 4.482430 4.395246 9.434626 5.581536 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034267 7.925753 6.715114 27 C 8.701209 9.609094 9.364008 8.142006 7.057339 28 C 10.084492 10.992474 10.722790 9.478713 8.418521 29 C 10.848523 11.856181 11.712667 10.522986 9.381391 30 C 10.332884 11.440583 11.459997 10.364858 9.134191 31 C 8.979193 10.110782 10.191784 9.149178 7.886798 32 H 7.930546 8.381531 8.115140 7.353364 6.843893 33 H 9.104135 10.069947 10.132488 9.232159 8.174457 34 H 5.107203 6.002228 5.849500 4.732828 3.539565 35 H 6.804349 8.074400 8.403554 7.546451 6.171341 36 H 2.932299 4.252801 5.275584 5.288418 4.291452 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251585 9.044851 8.668640 7.394881 6.411520 42 H 11.925688 12.922287 12.749785 11.539441 10.419775 43 H 11.064784 12.224682 12.326940 11.277443 10.014081 44 H 7.097173 8.255970 8.569512 7.792939 6.556471 45 H 5.425946 6.527292 6.827122 6.108567 4.918117 46 H 6.441718 7.429043 7.308090 6.150813 4.920386 47 H 6.779225 7.935568 8.090672 7.125541 5.813442 48 H 7.832419 8.935364 8.935484 7.822516 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396744 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220841 33 H 3.166493 3.691063 4.104811 4.099199 3.622106 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105752 36 H 7.302284 8.313671 9.601724 10.033008 9.219309 37 H 8.341453 9.145991 10.516506 11.167008 10.526906 38 H 10.057741 10.632958 12.018654 12.853047 12.391343 39 H 8.148518 8.179888 9.462099 10.598650 10.582435 40 H 5.896227 6.121885 7.460168 8.471820 8.316560 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435404 5.026387 4.977362 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859560 8.747114 8.548858 5.221554 5.207273 37 H 9.149653 8.385484 9.278750 5.635450 6.817828 38 H 11.045390 9.135750 10.909085 7.025658 8.942893 39 H 9.444219 7.408447 9.509043 5.021438 8.084458 40 H 7.128771 6.481489 7.589342 2.755683 5.630271 41 H 3.369568 5.286246 4.249570 3.171777 4.523268 42 H 3.390737 7.995261 4.866340 6.933455 6.065732 43 H 2.136404 8.009647 4.124307 6.557336 4.577998 44 H 2.810311 5.155506 2.679639 3.643637 2.559922 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262563 2.649825 3.062937 47 H 4.427274 8.598617 6.839961 3.879413 2.513093 48 H 3.063720 7.888856 5.746286 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807126 10.090433 7.331119 5.431310 42 H 11.095782 12.250100 13.924509 11.573580 9.489896 43 H 9.732360 11.175756 13.144301 11.547117 9.237947 44 H 6.033359 7.108779 9.063410 8.308007 6.114560 45 H 4.831130 5.527598 7.345624 6.680179 4.606865 46 H 5.808384 6.877573 8.454212 6.377341 4.041405 47 H 5.372545 6.965291 8.864662 7.544037 5.156737 48 H 6.703197 8.112409 9.924597 8.087617 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408841 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295138 0.0722143 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2188998408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000017 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3642 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000018 0.000000367 0.000000129 2 9 0.000000287 0.000000913 0.000000517 3 9 -0.000000140 0.000000591 0.000000037 4 8 -0.000000066 0.000000043 -0.000000061 5 7 0.000000496 -0.000000075 0.000000650 6 7 0.000000360 -0.000000386 0.000000111 7 7 0.000000872 -0.000000163 0.000000584 8 7 -0.000000101 -0.000000029 -0.000000131 9 7 -0.000000421 -0.000001804 -0.000000936 10 6 0.000000604 -0.000000567 0.000000550 11 6 0.000000475 -0.000000241 0.000000534 12 6 0.000000441 0.000000272 0.000000363 13 6 0.000000036 0.000000301 0.000000175 14 6 -0.000000078 0.000000475 0.000000025 15 6 -0.000000416 0.000000688 -0.000000160 16 6 -0.000000182 0.000000270 0.000000036 17 6 -0.000000072 0.000000037 -0.000000102 18 6 -0.000000152 -0.000000200 -0.000000249 19 6 -0.000000509 -0.000001456 -0.000000931 20 6 -0.000000219 -0.000000516 -0.000000445 21 6 -0.000000135 -0.000000777 -0.000000306 22 6 -0.000000168 -0.000001086 -0.000000509 23 6 -0.000000282 -0.000001212 -0.000000657 24 6 -0.000000383 -0.000000995 -0.000000574 25 6 -0.000000323 -0.000000634 -0.000000515 26 6 0.000000077 0.000000509 0.000000195 27 6 -0.000000049 0.000000446 0.000000108 28 6 -0.000000075 0.000000713 0.000000103 29 6 0.000000084 0.000000940 0.000000369 30 6 0.000000168 0.000001033 0.000000519 31 6 0.000000142 0.000000853 0.000000346 32 1 0.000000689 -0.000000779 0.000000409 33 1 0.000000658 0.000000289 0.000000681 34 1 -0.000000110 -0.000000083 -0.000000118 35 1 0.000000033 0.000000718 0.000000232 36 1 -0.000000111 -0.000000040 -0.000000101 37 1 -0.000000058 -0.000000669 -0.000000227 38 1 -0.000000168 -0.000001226 -0.000000536 39 1 -0.000000499 -0.000001063 -0.000000790 40 1 -0.000000363 -0.000000511 -0.000000504 41 1 -0.000000144 0.000000233 -0.000000044 42 1 0.000000070 0.000001126 0.000000403 43 1 0.000000275 0.000001262 0.000000624 44 1 0.000000447 0.000000327 0.000000570 45 1 0.000000327 -0.000000016 0.000000272 46 1 -0.000000459 0.000000477 -0.000000307 47 1 -0.000000465 0.000000798 -0.000000224 48 1 -0.000000373 0.000000849 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000529 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 0.000000039 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= 2.68D-11 DEPred=-1.25D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.97518915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.249099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998398 10.815037 2.790370 3 9 0 2.386536 9.352722 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211060 5.092801 6 7 0 2.119615 10.938329 5.949387 7 7 0 2.690775 12.639387 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765266 4.201930 11.975030 10 6 0 3.039181 11.819601 5.596146 11 6 0 1.470182 12.222793 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351950 8.342818 4.378003 15 6 0 -1.367108 7.117280 3.454778 16 6 0 -1.474116 7.894579 5.808752 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981022 4.684200 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110087 6.365466 10.063854 22 6 0 0.820330 5.789950 10.913493 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266346 5.347893 9.013791 25 6 0 1.326206 5.922800 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288435 1.971344 28 6 0 1.298756 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785312 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875788 6.102706 33 1 0 0.819236 12.621141 3.514914 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779491 10.485423 38 1 0 0.631333 5.743140 11.980530 39 1 0 3.191607 4.950912 8.610008 40 1 0 1.514956 5.971722 7.106325 41 1 0 1.959748 8.677233 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255091 10.114676 6.144215 46 1 0 -0.485818 6.497252 3.634455 47 1 0 -2.261073 6.515254 3.636678 48 1 0 -1.369394 7.424941 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889969 5.610909 2.849370 0.000000 6 N 5.931008 5.191591 6.206963 3.088518 1.350426 7 N 7.631358 5.337295 5.675142 4.507055 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150261 9.016919 10.175139 10 C 7.212567 5.853096 6.192075 4.070749 2.082826 11 C 6.597616 4.029099 5.271992 3.817853 1.345972 12 C 4.088577 3.016212 5.832486 2.422633 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923942 18 C 2.543405 6.357610 8.778618 4.076002 5.343194 19 C 8.189469 11.583980 12.250043 7.982082 9.174993 20 C 3.983144 7.641963 9.476517 4.753336 6.055168 21 C 4.699786 8.733153 10.833273 6.075909 7.048714 22 C 6.074299 9.959009 11.629709 6.963139 7.959517 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317117 9.905926 5.611651 7.147285 25 C 4.981844 7.997370 8.968441 4.473580 6.123582 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842460 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687198 32 H 7.998002 6.928168 6.837470 4.794719 3.124972 33 H 6.782698 3.424331 5.081036 4.308426 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044064 6.847544 37 H 4.424021 8.743938 11.363601 6.578012 7.298269 38 H 6.770949 10.821213 12.678323 7.984225 8.807377 39 H 7.122508 9.756654 9.743985 5.799726 7.475658 40 H 4.925973 7.377589 7.958781 3.626000 5.627381 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504995 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153640 2.315877 6.154666 3.361514 2.072641 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186464 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262781 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962242 0.000000 11 C 2.203732 1.321983 5.672332 11.349264 2.086855 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760711 7.344403 18 C 5.242637 7.370876 1.378628 6.862796 6.549233 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632503 7.872628 2.462875 5.393382 6.856306 21 C 6.543049 8.796590 3.732601 4.832374 7.721780 22 C 7.268859 9.520633 4.877821 3.510173 8.339914 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376918 8.549019 4.252045 3.511258 7.359386 25 C 5.543353 7.742667 2.871079 4.833950 6.659270 26 C 4.030778 4.384341 4.428572 11.349541 4.665402 27 C 4.406747 4.500218 5.184423 11.515255 4.793940 28 C 5.494155 5.080836 6.533951 12.828815 5.644500 29 C 6.186652 5.536353 7.209795 13.920855 6.317579 30 C 5.925642 5.438113 6.691542 13.794182 6.220041 31 C 4.916588 4.881699 5.366661 12.575042 5.443488 32 H 2.100892 2.150984 6.359911 9.665629 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040924 1.913830 8.166088 4.395260 35 H 5.086417 6.134393 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115453 4.073367 5.635860 8.110850 38 H 8.098127 10.329707 5.836085 3.492406 9.136819 39 H 6.639069 8.699326 4.891983 3.494773 7.502365 40 H 5.135300 7.229726 2.524955 5.648040 6.229092 41 H 4.196353 4.568171 4.926722 10.706381 4.597910 42 H 7.135028 6.263850 8.282895 14.922183 7.144171 43 H 6.722197 6.106773 7.453148 14.707887 6.988185 44 H 3.261296 3.957248 4.088090 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749583 46 H 5.645384 6.978067 2.990742 9.638746 6.678417 47 H 6.640982 7.930856 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677295 4.387642 4.271200 3.671005 4.347086 19 C 10.386742 8.973215 8.930554 8.920800 9.263591 20 C 7.394468 5.368948 5.284207 4.933881 5.478599 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262772 7.492132 7.596455 7.344969 7.885375 23 C 9.267938 7.684051 7.631081 7.543969 7.934405 24 C 8.384578 6.840135 6.599862 6.599407 6.872797 25 C 7.406760 5.641336 5.344385 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664787 28 C 4.410793 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922516 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313056 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863999 39 H 8.636392 7.297494 6.941211 7.075225 7.214668 40 H 6.860216 5.154824 4.628389 4.613565 4.790865 41 H 4.034883 3.827191 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084840 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525251 7.368942 28 C 6.127442 8.530598 7.905709 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223348 7.968249 12.734348 9.098614 31 C 4.533759 6.861610 6.616153 11.494363 7.770744 32 H 6.769872 7.943540 7.060141 8.909864 7.156911 33 H 5.732499 7.626448 7.224898 11.301359 8.089862 34 H 2.428735 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272423 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671499 13.629895 9.876669 44 H 3.382598 5.142276 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539292 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581537 48 H 3.436327 5.707075 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079502 9.034265 7.925740 6.715100 27 C 8.701219 9.609102 9.364005 8.141991 7.057323 28 C 10.084502 10.992482 10.722787 9.478698 8.418506 29 C 10.848534 11.856190 11.712665 10.522972 9.381377 30 C 10.332897 11.440593 11.459996 10.364845 9.134179 31 C 8.979206 10.110792 10.191783 9.149166 7.886785 32 H 7.930555 8.381531 8.115101 7.353289 6.843824 33 H 9.104160 10.069963 10.132472 9.232113 8.174414 34 H 5.107213 6.002236 5.849498 4.732814 3.539547 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668635 7.394865 6.411502 42 H 11.925698 12.922296 12.749782 11.539427 10.419761 43 H 11.064798 12.224692 12.326939 11.277432 10.014069 44 H 7.097199 8.255990 8.569512 7.792920 6.556452 45 H 5.425972 6.527312 6.827122 6.108545 4.918093 46 H 6.441717 7.429044 7.308098 6.150828 4.920401 47 H 6.779216 7.935562 8.090679 7.125559 5.813460 48 H 7.832419 8.935366 8.935490 7.822527 6.540327 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449312 7.212630 7.220860 33 H 3.166476 3.691035 4.104782 4.099179 3.622098 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526930 38 H 10.057757 10.632973 12.018669 12.853063 12.391360 39 H 8.148494 8.179862 9.462074 10.598626 10.582413 40 H 5.896199 6.121855 7.460140 8.471795 8.316536 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653791 4.733131 5.437918 5.221185 47 H 4.007772 4.726863 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435405 5.026377 4.977344 0.000000 35 H 2.834333 7.123831 4.781310 3.478078 0.000000 36 H 7.859565 8.747108 8.548877 5.221554 5.207273 37 H 9.149678 8.385525 9.278804 5.635470 6.817837 38 H 11.045407 9.135770 10.909118 7.025671 8.942898 39 H 9.444198 7.408339 9.508972 5.021415 8.084451 40 H 7.128747 6.481388 7.589271 2.755646 5.630265 41 H 3.369568 5.286258 4.249538 3.171776 4.523268 42 H 3.390737 7.995284 4.866321 6.933455 6.065734 43 H 2.136404 8.009665 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421936 6.262546 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888863 5.746274 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807146 10.090446 7.331091 5.431277 42 H 11.095784 12.250122 13.924524 11.573556 9.489871 43 H 9.732365 11.175781 13.144318 11.547096 9.237925 44 H 6.033376 7.108826 9.063441 8.307973 6.114522 45 H 4.831141 5.527645 7.345655 6.680144 4.606819 46 H 5.808380 6.877567 8.454210 6.377362 4.041430 47 H 5.372536 6.965273 8.864650 7.544063 5.156769 48 H 6.703192 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908322 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191927775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2574. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1361 252. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000074 0.000000425 0.000000029 2 9 0.000000280 0.000000901 0.000000547 3 9 -0.000000153 0.000000601 0.000000028 4 8 -0.000000098 0.000000034 -0.000000049 5 7 0.000000564 -0.000000037 0.000000238 6 7 0.000000527 -0.000000414 0.000000486 7 7 0.000000553 -0.000000290 0.000000499 8 7 -0.000000235 -0.000000041 -0.000000135 9 7 -0.000000455 -0.000001796 -0.000000964 10 6 0.000000615 -0.000000625 0.000000454 11 6 0.000000674 0.000000148 0.000000680 12 6 0.000000264 0.000000039 0.000000371 13 6 0.000000089 0.000000313 0.000000110 14 6 -0.000000107 0.000000530 0.000000080 15 6 -0.000000323 0.000000653 -0.000000153 16 6 0.000000000 0.000000270 -0.000000044 17 6 -0.000000069 -0.000000033 -0.000000059 18 6 -0.000000116 -0.000000169 -0.000000199 19 6 -0.000000327 -0.000001559 -0.000000769 20 6 -0.000000215 -0.000000544 -0.000000290 21 6 -0.000000137 -0.000000708 -0.000000413 22 6 -0.000000231 -0.000001043 -0.000000515 23 6 -0.000000382 -0.000001162 -0.000000688 24 6 -0.000000407 -0.000000985 -0.000000747 25 6 -0.000000344 -0.000000700 -0.000000494 26 6 0.000000047 0.000000552 0.000000233 27 6 -0.000000061 0.000000478 0.000000084 28 6 -0.000000007 0.000000632 0.000000215 29 6 0.000000053 0.000000988 0.000000325 30 6 0.000000176 0.000001048 0.000000446 31 6 0.000000195 0.000000798 0.000000475 32 1 0.000000663 -0.000000790 0.000000386 33 1 0.000000678 0.000000224 0.000000733 34 1 -0.000000098 -0.000000079 -0.000000143 35 1 -0.000000013 0.000000698 0.000000210 36 1 -0.000000058 -0.000000065 -0.000000071 37 1 -0.000000049 -0.000000623 -0.000000241 38 1 -0.000000150 -0.000001212 -0.000000498 39 1 -0.000000487 -0.000001101 -0.000000786 40 1 -0.000000396 -0.000000504 -0.000000530 41 1 -0.000000137 0.000000245 -0.000000083 42 1 0.000000071 0.000001121 0.000000394 43 1 0.000000262 0.000001260 0.000000633 44 1 0.000000435 0.000000365 0.000000488 45 1 0.000000336 -0.000000006 0.000000341 46 1 -0.000000498 0.000000481 -0.000000323 47 1 -0.000000484 0.000000812 -0.000000204 48 1 -0.000000372 0.000000869 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000529 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 0.000000027 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= -2.32D-11 DEPred=-1.25D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.17394755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93101 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 -0.00000 0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.501458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790371 3 9 0 2.386541 9.352728 -0.045692 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938335 5.949377 7 7 0 2.690757 12.639407 4.570851 8 7 0 -0.488453 7.380322 6.491851 9 7 0 3.765258 4.201915 11.975031 10 6 0 3.039176 11.819614 5.596136 11 6 0 1.470165 12.222807 4.280613 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378002 15 6 0 -1.367099 7.117276 3.454778 16 6 0 -1.474113 7.894577 5.808752 17 6 0 -2.183379 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684188 11.264260 20 6 0 0.124250 6.435522 8.682216 21 6 0 -0.110077 6.365487 10.063858 22 6 0 0.820338 5.789967 10.913497 23 6 0 2.016638 5.276168 10.391302 24 6 0 2.266332 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172836 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971345 28 6 0 1.298760 9.714400 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993489 11.875805 6.102690 33 1 0 0.819211 12.621157 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211278 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020127 6.779532 10.485428 38 1 0 0.631349 5.743174 11.980535 39 1 0 3.191584 4.950863 8.610003 40 1 0 1.514936 5.971680 7.106320 41 1 0 1.959754 8.677237 2.417921 42 1 0 0.455431 10.811358 -0.987684 43 1 0 -1.573380 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485810 6.497249 3.634458 47 1 0 -2.261064 6.515249 3.636677 48 1 0 -1.369383 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444967 3.889964 5.610907 2.849374 0.000000 6 N 5.931009 5.191586 6.206951 3.088517 1.350426 7 N 7.631352 5.337286 5.675146 4.507065 2.192134 8 N 2.556132 5.270495 7.409146 2.763987 4.380981 9 N 9.349677 12.700828 13.150266 9.016922 10.175153 10 C 7.212566 5.853088 6.192066 4.070752 2.082825 11 C 6.597607 4.029091 5.272003 3.817864 1.345972 12 C 4.088570 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527855 4.980217 5.923940 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189469 11.583980 12.250048 7.982084 9.175006 20 C 3.983144 7.641962 9.476519 4.753337 6.055174 21 C 4.699786 8.733145 10.833268 6.075903 7.048704 22 C 6.074299 9.959002 11.629707 6.963134 7.959511 23 C 6.765144 10.226127 11.210977 6.768346 8.007230 24 C 6.297209 9.317123 9.905936 5.611661 7.147311 25 C 4.981842 7.997377 8.968451 4.473591 6.123609 26 C 5.266992 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034952 4.685622 29 C 7.842457 3.617508 2.352515 4.948575 5.159371 30 C 6.929462 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837456 4.794721 3.124972 33 H 6.782685 3.424322 5.081058 4.308440 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239590 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847541 37 H 4.424022 8.743922 11.363591 6.578000 7.298244 38 H 6.770950 10.821203 12.678317 7.984217 8.807364 39 H 7.122506 9.756665 9.744002 5.799742 7.475697 40 H 4.925970 7.377601 7.958798 3.626022 5.627422 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128863 43 H 7.371085 2.555355 4.509793 5.768628 5.449571 44 H 4.153628 2.315877 6.154668 3.361514 2.072641 45 H 3.494984 3.844205 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472446 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469286 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438602 0.000000 9 N 9.186729 11.276866 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962271 0.000000 11 C 2.203732 1.321983 5.672338 11.349284 2.086854 12 C 2.433712 3.603047 3.376434 10.050675 3.472778 13 C 3.299758 4.420373 2.971712 10.014504 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731836 15 C 5.742883 6.943036 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028377 8.039319 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252535 10.400552 6.487083 1.163107 9.112921 20 C 5.632515 7.872640 2.462875 5.393382 6.856320 21 C 6.543044 8.796583 3.732599 4.832374 7.721777 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197321 9.410067 5.090055 2.592275 8.176545 24 C 6.376952 8.549061 4.252047 3.511258 7.359429 25 C 5.543387 7.742705 2.871081 4.833950 6.659310 26 C 4.030771 4.384341 4.428572 11.349544 4.665396 27 C 4.406737 4.500222 5.184424 11.515259 4.793933 28 C 5.494143 5.080838 6.533952 12.828820 5.644490 29 C 6.186641 5.536349 7.209795 13.920859 6.317568 30 C 5.925633 5.438105 6.691542 13.794185 6.220030 31 C 4.916580 4.881693 5.366661 12.575044 5.443479 32 H 2.100892 2.150984 6.359923 9.665664 1.081882 33 H 3.232569 2.148952 6.167529 12.293746 3.146768 34 H 3.251703 5.040936 1.913832 8.166090 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197395 37 H 6.908646 9.115427 4.073363 5.635861 8.110829 38 H 8.098118 10.329696 5.836083 3.492406 9.136811 39 H 6.639116 8.699385 4.891985 3.494772 7.502424 40 H 5.135350 7.229782 2.524958 5.648040 6.229149 41 H 4.196343 4.568180 4.926724 10.706386 4.597906 42 H 7.135016 6.263846 8.282896 14.922187 7.144159 43 H 6.722188 6.106763 7.453148 14.707890 6.988174 44 H 3.261297 3.957245 4.088088 10.981603 4.117854 45 H 2.521033 4.186617 2.766222 9.226174 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677298 4.387640 4.271199 3.671004 4.347086 19 C 10.386760 8.973219 8.930556 8.920799 9.263586 20 C 7.394475 5.368948 5.284208 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267953 7.684053 7.631082 7.543968 7.934401 24 C 8.384610 6.840149 6.599870 6.599408 6.872790 25 C 7.406791 5.641351 5.344394 5.237347 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744894 3.587159 2.534395 3.622874 3.664787 28 C 4.410801 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859773 3.596357 4.874735 5.922523 34 H 4.400228 2.662676 1.923720 2.474488 3.070479 35 H 4.910276 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747418 5.877623 4.951777 5.672068 37 H 8.621516 6.564209 6.821426 6.313051 7.047305 38 H 10.098419 8.352965 8.558065 8.275875 8.864000 39 H 8.636439 7.297517 6.941225 7.075227 7.214658 40 H 6.860264 5.154851 4.628407 4.613568 4.790854 41 H 4.034896 3.827192 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176641 6.058327 43 H 5.021262 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757349 10.294214 6.764966 27 C 4.872626 7.237429 6.552720 10.525255 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223346 7.968248 12.734351 9.098614 31 C 4.533757 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909897 7.156929 33 H 5.732498 7.626439 7.224897 11.301374 8.089866 34 H 2.428736 4.179005 3.163877 7.102971 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729838 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059094 9.631008 13.929498 10.619067 43 H 6.521050 8.785499 8.671497 13.629897 9.876668 44 H 3.382593 5.142266 5.011105 9.887905 6.132714 45 H 2.554875 3.925594 3.539290 8.134948 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395245 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079498 9.034267 7.925748 6.715109 27 C 8.701214 9.609098 9.364008 8.142000 7.057333 28 C 10.084497 10.992478 10.722789 9.478708 8.418515 29 C 10.848528 11.856185 11.712667 10.522981 9.381386 30 C 10.332890 11.440588 11.459997 10.364853 9.134186 31 C 8.979198 10.110787 10.191784 9.149173 7.886792 32 H 7.930555 8.381537 8.115130 7.353338 6.843868 33 H 9.104147 10.069956 10.132484 9.232142 8.174441 34 H 5.107208 6.002232 5.849500 4.732823 3.539558 35 H 6.804350 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275585 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668639 7.394876 6.411513 42 H 11.925693 12.922292 12.749785 11.539436 10.419770 43 H 11.064790 12.224687 12.326940 11.277439 10.014076 44 H 7.097184 8.255978 8.569512 7.792931 6.556463 45 H 5.425957 6.527301 6.827122 6.108558 4.918106 46 H 6.441717 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935564 8.090675 7.125548 5.813449 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635147 5.625554 6.449298 7.212615 7.220847 33 H 3.166487 3.691054 4.104802 4.099192 3.622103 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043296 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341464 9.146001 10.516515 11.167018 10.526916 38 H 10.057748 10.632965 12.018662 12.853055 12.391351 39 H 8.148508 8.179878 9.462090 10.598640 10.582426 40 H 5.896216 6.121873 7.460157 8.471810 8.316550 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653794 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192119 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117916 4.162706 0.000000 34 H 4.435404 5.026384 4.977357 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747116 8.548866 5.221554 5.207273 37 H 9.149663 8.385507 9.278774 5.635459 6.817832 38 H 11.045397 9.135765 10.909101 7.025665 8.942895 39 H 9.444211 7.408407 9.509016 5.021429 8.084455 40 H 7.128761 6.481449 7.589314 2.755667 5.630269 41 H 3.369568 5.286250 4.249560 3.171777 4.523268 42 H 3.390737 7.995268 4.866334 6.933455 6.065733 43 H 2.136404 8.009652 4.124306 6.557336 4.577999 44 H 2.810310 5.155505 2.679642 3.643636 2.559923 45 H 4.108170 4.599317 3.788106 2.557234 3.021671 46 H 4.247583 7.421938 6.262557 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746282 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090440 7.331109 5.431297 42 H 11.095783 12.250109 13.924516 11.573571 9.489886 43 H 9.732361 11.175767 13.144308 11.547109 9.237938 44 H 6.033365 7.108799 9.063423 8.307993 6.114543 45 H 4.831136 5.527618 7.345637 6.680164 4.606845 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189594494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000371 0.000000117 2 9 0.000000269 0.000000916 0.000000532 3 9 -0.000000150 0.000000596 0.000000039 4 8 -0.000000046 0.000000037 -0.000000076 5 7 0.000000388 -0.000000160 0.000000563 6 7 0.000000447 -0.000000385 0.000000212 7 7 0.000000863 -0.000000277 0.000000692 8 7 -0.000000126 -0.000000001 -0.000000209 9 7 -0.000000453 -0.000001783 -0.000000966 10 6 0.000000627 -0.000000451 0.000000417 11 6 0.000000620 -0.000000094 0.000000576 12 6 0.000000370 0.000000204 0.000000368 13 6 0.000000022 0.000000305 0.000000158 14 6 -0.000000092 0.000000503 0.000000055 15 6 -0.000000390 0.000000679 -0.000000153 16 6 -0.000000109 0.000000252 0.000000016 17 6 -0.000000134 0.000000029 -0.000000074 18 6 -0.000000182 -0.000000185 -0.000000234 19 6 -0.000000441 -0.000001499 -0.000000868 20 6 -0.000000202 -0.000000539 -0.000000379 21 6 -0.000000161 -0.000000755 -0.000000304 22 6 -0.000000169 -0.000001087 -0.000000522 23 6 -0.000000298 -0.000001207 -0.000000650 24 6 -0.000000385 -0.000000994 -0.000000597 25 6 -0.000000307 -0.000000652 -0.000000542 26 6 0.000000058 0.000000525 0.000000217 27 6 -0.000000044 0.000000455 0.000000089 28 6 -0.000000061 0.000000697 0.000000127 29 6 0.000000073 0.000000951 0.000000369 30 6 0.000000187 0.000001032 0.000000485 31 6 0.000000167 0.000000838 0.000000371 32 1 0.000000639 -0.000000793 0.000000387 33 1 0.000000620 0.000000281 0.000000655 34 1 -0.000000110 -0.000000092 -0.000000108 35 1 0.000000019 0.000000709 0.000000226 36 1 -0.000000082 -0.000000043 -0.000000104 37 1 -0.000000051 -0.000000653 -0.000000235 38 1 -0.000000166 -0.000001217 -0.000000519 39 1 -0.000000491 -0.000001078 -0.000000797 40 1 -0.000000378 -0.000000508 -0.000000518 41 1 -0.000000133 0.000000231 -0.000000051 42 1 0.000000070 0.000001123 0.000000406 43 1 0.000000271 0.000001261 0.000000629 44 1 0.000000442 0.000000344 0.000000541 45 1 0.000000333 -0.000000019 0.000000297 46 1 -0.000000468 0.000000475 -0.000000312 47 1 -0.000000469 0.000000805 -0.000000218 48 1 -0.000000372 0.000000857 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000528 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 0.000000024 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= -5.18D-11 DEPred=-4.50D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.74584279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 -0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 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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=-3.845788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998398 10.815037 2.790371 3 9 0 2.386536 9.352722 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092801 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690774 12.639389 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765265 4.201929 11.975030 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222794 4.280608 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351950 8.342818 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474116 7.894579 5.808752 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684199 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820331 5.789951 10.913494 23 6 0 2.016642 5.276176 10.391301 24 6 0 2.266345 5.347891 9.013791 25 6 0 1.326206 5.922799 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298757 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875790 6.102705 33 1 0 0.819234 12.621142 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211281 8.976489 4.142135 36 1 0 -2.733579 7.069885 8.959578 37 1 0 -1.020145 6.779493 10.485424 38 1 0 0.631333 5.743142 11.980530 39 1 0 3.191606 4.950909 8.610008 40 1 0 1.514954 5.971720 7.106325 41 1 0 1.959748 8.677233 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255091 10.114676 6.144216 46 1 0 -0.485818 6.497251 3.634455 47 1 0 -2.261072 6.515254 3.636678 48 1 0 -1.369393 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444973 3.889969 5.610909 2.849370 0.000000 6 N 5.931009 5.191591 6.206963 3.088518 1.350426 7 N 7.631358 5.337294 5.675142 4.507056 2.192135 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150262 9.016919 10.175140 10 C 7.212568 5.853095 6.192075 4.070749 2.082826 11 C 6.597616 4.029098 5.271993 3.817854 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923943 18 C 2.543405 6.357610 8.778618 4.076002 5.343194 19 C 8.189469 11.583979 12.250044 7.982082 9.174994 20 C 3.983144 7.641963 9.476517 4.753336 6.055169 21 C 4.699786 8.733153 10.833272 6.075908 7.048713 22 C 6.074299 9.959008 11.629709 6.963138 7.959516 23 C 6.765145 10.226127 11.210973 6.768344 8.007219 24 C 6.297210 9.317117 9.905927 5.611652 7.147287 25 C 4.981844 7.997371 8.968442 4.473580 6.123584 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928167 6.837469 4.794719 3.124972 33 H 6.782698 3.424330 5.081038 4.308427 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847545 37 H 4.424021 8.743937 11.363601 6.578012 7.298268 38 H 6.770950 10.821212 12.678323 7.984225 8.807377 39 H 7.122507 9.756654 9.743986 5.799726 7.475660 40 H 4.925973 7.377589 7.958782 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315877 6.154666 3.361514 2.072641 45 H 3.494989 3.844204 6.773016 2.723602 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186711 11.276840 7.632928 0.000000 10 C 1.321749 1.358184 5.740529 9.962245 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172545 10.365097 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028374 8.039321 2.306679 7.760711 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252518 10.400529 6.487083 1.163107 9.112896 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543049 8.796590 3.732601 4.832374 7.721781 22 C 7.268859 9.520634 4.877820 3.510173 8.339915 23 C 7.197305 9.410047 5.090056 2.592275 8.176523 24 C 6.376920 8.549022 4.252046 3.511258 7.359389 25 C 5.543356 7.742670 2.871079 4.833950 6.659273 26 C 4.030778 4.384341 4.428572 11.349541 4.665401 27 C 4.406746 4.500218 5.184423 11.515256 4.793939 28 C 5.494154 5.080837 6.533951 12.828816 5.644499 29 C 6.186651 5.536353 7.209795 13.920855 6.317578 30 C 5.925641 5.438112 6.691542 13.794182 6.220040 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665632 1.081882 33 H 3.232569 2.148952 6.167525 12.293731 3.146768 34 H 3.251700 5.040925 1.913831 8.166088 4.395261 35 H 5.086417 6.134393 3.322203 10.948506 6.145306 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908665 9.115451 4.073366 5.635861 8.110849 38 H 8.098127 10.329707 5.836085 3.492406 9.136819 39 H 6.639072 8.699330 4.891983 3.494772 7.502369 40 H 5.135303 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568172 4.926722 10.706382 4.597909 42 H 7.135027 6.263850 8.282895 14.922183 7.144170 43 H 6.722196 6.106772 7.453148 14.707887 6.988184 44 H 3.261296 3.957247 4.088090 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645385 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386744 8.973215 8.930554 8.920799 9.263591 20 C 7.394469 5.368948 5.284208 4.933881 5.478599 21 C 8.381614 6.411722 6.529590 6.146629 6.769433 22 C 9.262772 7.492132 7.596455 7.344969 7.885375 23 C 9.267939 7.684051 7.631081 7.543969 7.934405 24 C 8.384580 6.840136 6.599862 6.599407 6.872797 25 C 7.406762 5.641337 5.344385 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747423 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098433 8.352979 8.558073 8.275878 8.863999 39 H 8.636395 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154826 4.628390 4.613565 4.790865 41 H 4.034884 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058325 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525251 7.368942 28 C 6.127442 8.530598 7.905708 11.859847 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223348 7.968249 12.734348 9.098614 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943541 7.060143 8.909867 7.156913 33 H 5.732499 7.626448 7.224898 11.301360 8.089862 34 H 2.428736 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785503 8.671498 13.629895 9.876668 44 H 3.382598 5.142276 5.011111 9.887904 6.132718 45 H 2.554876 3.925599 3.539292 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581538 48 H 3.436327 5.707075 5.403615 10.242146 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079502 9.034266 7.925740 6.715100 27 C 8.701219 9.609102 9.364005 8.141991 7.057324 28 C 10.084502 10.992481 10.722787 9.478699 8.418507 29 C 10.848534 11.856189 11.712665 10.522973 9.381378 30 C 10.332896 11.440593 11.459996 10.364846 9.134179 31 C 8.979205 10.110792 10.191783 9.149166 7.886785 32 H 7.930555 8.381532 8.115103 7.353293 6.843827 33 H 9.104159 10.069962 10.132473 9.232115 8.174416 34 H 5.107213 6.002236 5.849498 4.732815 3.539548 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668636 7.394865 6.411503 42 H 11.925698 12.922296 12.749782 11.539428 10.419762 43 H 11.064797 12.224692 12.326939 11.277432 10.014070 44 H 7.097198 8.255989 8.569512 7.792921 6.556452 45 H 5.425971 6.527311 6.827122 6.108546 4.918093 46 H 6.441717 7.429044 7.308098 6.150828 4.920401 47 H 6.779216 7.935562 8.090679 7.125558 5.813459 48 H 7.832419 8.935366 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166477 3.691037 4.104784 4.099180 3.622099 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516526 11.167029 10.526929 38 H 10.057756 10.632972 12.018668 12.853062 12.391359 39 H 8.148495 8.179863 9.462075 10.598626 10.582413 40 H 5.896200 6.121856 7.460141 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437918 5.221186 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834333 7.123832 4.781310 3.478078 0.000000 36 H 7.859564 8.747110 8.548877 5.221555 5.207273 37 H 9.149677 8.385524 9.278802 5.635469 6.817837 38 H 11.045406 9.135771 10.909117 7.025671 8.942898 39 H 9.444198 7.408344 9.508974 5.021416 8.084452 40 H 7.128748 6.481392 7.589273 2.755647 5.630265 41 H 3.369568 5.286257 4.249540 3.171777 4.523268 42 H 3.390737 7.995283 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679648 3.643637 2.559925 45 H 4.108170 4.599315 3.788109 2.557235 3.021668 46 H 4.247580 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210005 8.807145 10.090446 7.331092 5.431278 42 H 11.095784 12.250121 13.924523 11.573557 9.489872 43 H 9.732365 11.175780 13.144317 11.547097 9.237926 44 H 6.033376 7.108824 9.063440 8.307974 6.114523 45 H 4.831141 5.527643 7.345654 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377362 4.041429 47 H 5.372536 6.965273 8.864651 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408843 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191669056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000049 0.000000412 0.000000054 2 9 0.000000279 0.000000902 0.000000545 3 9 -0.000000150 0.000000600 0.000000031 4 8 -0.000000083 0.000000031 -0.000000046 5 7 0.000000529 -0.000000050 0.000000318 6 7 0.000000518 -0.000000450 0.000000443 7 7 0.000000613 -0.000000324 0.000000589 8 7 -0.000000186 -0.000000039 -0.000000166 9 7 -0.000000420 -0.000001814 -0.000000934 10 6 0.000000623 -0.000000536 0.000000402 11 6 0.000000644 0.000000117 0.000000612 12 6 0.000000287 0.000000089 0.000000368 13 6 0.000000070 0.000000294 0.000000120 14 6 -0.000000099 0.000000520 0.000000079 15 6 -0.000000350 0.000000663 -0.000000158 16 6 -0.000000050 0.000000286 -0.000000035 17 6 -0.000000092 -0.000000008 -0.000000083 18 6 -0.000000144 -0.000000182 -0.000000167 19 6 -0.000000500 -0.000001455 -0.000000926 20 6 -0.000000204 -0.000000540 -0.000000317 21 6 -0.000000142 -0.000000721 -0.000000363 22 6 -0.000000130 -0.000001087 -0.000000545 23 6 -0.000000311 -0.000001206 -0.000000633 24 6 -0.000000413 -0.000000998 -0.000000615 25 6 -0.000000313 -0.000000701 -0.000000508 26 6 0.000000047 0.000000552 0.000000219 27 6 -0.000000052 0.000000471 0.000000082 28 6 -0.000000025 0.000000653 0.000000193 29 6 0.000000059 0.000000978 0.000000338 30 6 0.000000180 0.000001043 0.000000457 31 6 0.000000188 0.000000807 0.000000445 32 1 0.000000659 -0.000000801 0.000000396 33 1 0.000000664 0.000000235 0.000000726 34 1 -0.000000107 -0.000000076 -0.000000139 35 1 0.000000002 0.000000702 0.000000214 36 1 -0.000000062 -0.000000061 -0.000000077 37 1 -0.000000050 -0.000000620 -0.000000241 38 1 -0.000000160 -0.000001198 -0.000000518 39 1 -0.000000510 -0.000001097 -0.000000798 40 1 -0.000000399 -0.000000513 -0.000000532 41 1 -0.000000139 0.000000244 -0.000000074 42 1 0.000000071 0.000001122 0.000000396 43 1 0.000000263 0.000001260 0.000000632 44 1 0.000000442 0.000000353 0.000000504 45 1 0.000000337 -0.000000007 0.000000336 46 1 -0.000000486 0.000000477 -0.000000319 47 1 -0.000000477 0.000000810 -0.000000210 48 1 -0.000000371 0.000000863 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000528 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 0.000000025 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= 4.96D-11 DEPred=-3.85D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.31948737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.688604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697038 2 9 0 -1.998397 10.815032 2.790371 3 9 0 2.386542 9.352730 -0.045691 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111876 11.211066 5.092799 6 7 0 2.119618 10.938334 5.949376 7 7 0 2.690754 12.639410 4.570853 8 7 0 -0.488453 7.380321 6.491850 9 7 0 3.765257 4.201914 11.975030 10 6 0 3.039174 11.819615 5.596136 11 6 0 1.470162 12.222809 4.280614 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053782 9.196367 4.180117 14 6 0 -1.351946 8.342814 4.378001 15 6 0 -1.367098 7.117275 3.454777 16 6 0 -1.474113 7.894576 5.808751 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981015 4.684187 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789972 10.913497 23 6 0 2.016638 5.276168 10.391301 24 6 0 2.266330 5.347858 9.013787 25 6 0 1.326192 5.922768 8.172835 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656572 29 6 0 0.333107 10.497242 0.042742 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875805 6.102690 33 1 0 0.819207 12.621160 3.514929 34 1 0 0.904852 7.986688 5.328332 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020122 6.779541 10.485428 38 1 0 0.631353 5.743183 11.980536 39 1 0 3.191579 4.950853 8.610002 40 1 0 1.514932 5.971671 7.106319 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455432 10.811359 -0.987684 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485809 6.497248 3.634458 47 1 0 -2.261063 6.515248 3.636676 48 1 0 -1.369382 7.424935 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610907 2.849374 0.000000 6 N 5.931009 5.191586 6.206949 3.088516 1.350426 7 N 7.631351 5.337285 5.675147 4.507067 2.192134 8 N 2.556132 5.270495 7.409146 2.763987 4.380981 9 N 9.349677 12.700827 13.150266 9.016921 10.175153 10 C 7.212566 5.853088 6.192065 4.070752 2.082825 11 C 6.597605 4.029091 5.272004 3.817866 1.345972 12 C 4.088569 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980217 5.923939 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189468 11.583980 12.250048 7.982084 9.175006 20 C 3.983144 7.641961 9.476519 4.753337 6.055174 21 C 4.699787 8.733143 10.833267 6.075901 7.048700 22 C 6.074299 9.959001 11.629705 6.963132 7.959508 23 C 6.765144 10.226127 11.210977 6.768346 8.007230 24 C 6.297209 9.317124 9.905938 5.611663 7.147315 25 C 4.981842 7.997378 8.968453 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719765 31 C 5.609122 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928159 6.837454 4.794720 3.124972 33 H 6.782683 3.424322 5.081062 4.308443 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254358 10.607632 6.044064 6.847540 37 H 4.424022 8.743919 11.363588 6.577997 7.298237 38 H 6.770951 10.821200 12.678314 7.984215 8.807358 39 H 7.122506 9.756667 9.744005 5.799745 7.475704 40 H 4.925970 7.377603 7.958801 3.626027 5.627430 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128863 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153626 2.315877 6.154668 3.361514 2.072641 45 H 3.494983 3.844205 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472447 2.627841 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438603 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962272 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050674 3.472778 13 C 3.299757 4.420373 2.971712 10.014504 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039318 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252536 10.400553 6.487082 1.163107 9.112922 20 C 5.632515 7.872640 2.462875 5.393382 6.856320 21 C 6.543040 8.796578 3.732598 4.832374 7.721773 22 C 7.268855 9.520629 4.877819 3.510173 8.339913 23 C 7.197321 9.410068 5.090055 2.592275 8.176546 24 C 6.376956 8.549066 4.252047 3.511258 7.359435 25 C 5.543392 7.742711 2.871081 4.833950 6.659316 26 C 4.030769 4.384341 4.428572 11.349544 4.665395 27 C 4.406735 4.500222 5.184424 11.515259 4.793932 28 C 5.494142 5.080838 6.533952 12.828819 5.644489 29 C 6.186639 5.536350 7.209795 13.920858 6.317567 30 C 5.925632 5.438105 6.691542 13.794185 6.220030 31 C 4.916579 4.881693 5.366661 12.575044 5.443479 32 H 2.100892 2.150984 6.359923 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040937 1.913832 8.166090 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927699 3.350617 7.717063 8.197394 37 H 6.908639 9.115419 4.073362 5.635861 8.110821 38 H 8.098112 10.329689 5.836083 3.492405 9.136805 39 H 6.639124 8.699394 4.891986 3.494772 7.502434 40 H 5.135359 7.229792 2.524959 5.648040 6.229159 41 H 4.196342 4.568181 4.926724 10.706385 4.597905 42 H 7.135015 6.263846 8.282896 14.922186 7.144158 43 H 6.722187 6.106763 7.453148 14.707889 6.988173 44 H 3.261298 3.957245 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766222 9.226173 3.749585 46 H 5.645382 6.978076 2.990739 9.638738 6.678419 47 H 6.640982 7.930860 3.470233 10.544961 7.750375 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672959 18 C 6.677297 4.387639 4.271199 3.671004 4.347086 19 C 10.386761 8.973218 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284208 4.933881 5.478597 21 C 8.381600 6.411707 6.529581 6.146627 6.769434 22 C 9.262764 7.492120 7.596448 7.344967 7.885374 23 C 9.267953 7.684053 7.631082 7.543968 7.934401 24 C 8.384615 6.840152 6.599872 6.599408 6.872789 25 C 7.406796 5.641354 5.344396 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874735 5.922524 34 H 4.400229 2.662676 1.923720 2.474488 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621508 6.564203 6.821423 6.313050 7.047306 38 H 10.098413 8.352961 8.558062 8.275874 8.864001 39 H 8.636447 7.297521 6.941228 7.075228 7.214657 40 H 6.860273 5.154857 4.628410 4.613569 4.790852 41 H 4.034898 3.827192 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849303 4.711356 3.515084 2.171647 1.093022 48 H 5.881814 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859850 8.748798 29 C 6.579268 8.992417 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734350 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909898 7.156930 33 H 5.732498 7.626437 7.224897 11.301374 8.089866 34 H 2.428736 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583250 2.163219 38 H 6.866761 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034811 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619067 43 H 6.521050 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142265 5.011105 9.887905 6.132714 45 H 2.554875 3.925592 3.539289 8.134948 4.485698 46 H 2.767096 4.797419 4.188656 8.574376 5.084864 47 H 2.690678 4.482427 4.395246 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038000 9.079496 9.034267 7.925750 6.715110 27 C 8.701212 9.609097 9.364007 8.142002 7.057335 28 C 10.084495 10.992476 10.722789 9.478709 8.418517 29 C 10.848527 11.856184 11.712667 10.522982 9.381387 30 C 10.332888 11.440586 11.459997 10.364854 9.134188 31 C 8.979197 10.110785 10.191784 9.149174 7.886794 32 H 7.930551 8.381534 8.115131 7.353344 6.843875 33 H 9.104143 10.069952 10.132484 9.232146 8.174446 34 H 5.107206 6.002230 5.849499 4.732824 3.539560 35 H 6.804350 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291454 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668639 7.394877 6.411515 42 H 11.925691 12.922290 12.749784 11.539437 10.419771 43 H 11.064788 12.224685 12.326940 11.277440 10.014078 44 H 7.097181 8.255976 8.569512 7.792934 6.556465 45 H 5.425954 6.527298 6.827122 6.108560 4.918109 46 H 6.441718 7.429043 7.308092 6.150817 4.920390 47 H 6.779222 7.935566 8.090674 7.125547 5.813447 48 H 7.832419 8.935364 8.935485 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212613 7.220845 33 H 3.166490 3.691057 4.104805 4.099195 3.622104 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341460 9.145998 10.516513 11.167015 10.526913 38 H 10.057745 10.632963 12.018659 12.853052 12.391348 39 H 8.148511 8.179881 9.462092 10.598643 10.582429 40 H 5.896219 6.121877 7.460160 8.471813 8.316553 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435404 5.026385 4.977358 0.000000 35 H 2.834331 7.123832 4.781307 3.478078 0.000000 36 H 7.859561 8.747115 8.548863 5.221554 5.207273 37 H 9.149660 8.385499 9.278766 5.635456 6.817831 38 H 11.045395 9.135759 10.909095 7.025662 8.942895 39 H 9.444213 7.408417 9.509023 5.021431 8.084456 40 H 7.128764 6.481460 7.589322 2.755672 5.630270 41 H 3.369568 5.286248 4.249564 3.171777 4.523268 42 H 3.390737 7.995266 4.866337 6.933455 6.065733 43 H 2.136404 8.009651 4.124307 6.557336 4.577999 44 H 2.810310 5.155506 2.679641 3.643636 2.559923 45 H 4.108170 4.599317 3.788106 2.557235 3.021672 46 H 4.247583 7.421937 6.262559 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312669 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807133 10.090437 7.331112 5.431301 42 H 11.095783 12.250106 13.924513 11.573573 9.489889 43 H 9.732361 11.175763 13.144306 11.547111 9.237940 44 H 6.033364 7.108793 9.063419 8.307997 6.114548 45 H 4.831134 5.527612 7.345633 6.680168 4.606851 46 H 5.808382 6.877571 8.454212 6.377348 4.041412 47 H 5.372542 6.965285 8.864658 7.544045 5.156746 48 H 6.703195 8.112408 9.924597 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189743812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3156 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3527 3449. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000016 0.000000375 0.000000115 2 9 0.000000282 0.000000912 0.000000524 3 9 -0.000000144 0.000000594 0.000000037 4 8 -0.000000062 0.000000038 -0.000000064 5 7 0.000000462 -0.000000088 0.000000572 6 7 0.000000413 -0.000000404 0.000000204 7 7 0.000000816 -0.000000227 0.000000611 8 7 -0.000000120 -0.000000022 -0.000000146 9 7 -0.000000443 -0.000001793 -0.000000956 10 6 0.000000612 -0.000000518 0.000000480 11 6 0.000000564 -0.000000137 0.000000555 12 6 0.000000393 0.000000217 0.000000364 13 6 0.000000035 0.000000300 0.000000158 14 6 -0.000000080 0.000000490 0.000000041 15 6 -0.000000401 0.000000683 -0.000000158 16 6 -0.000000156 0.000000265 0.000000017 17 6 -0.000000080 0.000000028 -0.000000094 18 6 -0.000000157 -0.000000203 -0.000000221 19 6 -0.000000375 -0.000001536 -0.000000809 20 6 -0.000000221 -0.000000521 -0.000000419 21 6 -0.000000158 -0.000000753 -0.000000327 22 6 -0.000000245 -0.000001047 -0.000000496 23 6 -0.000000307 -0.000001200 -0.000000669 24 6 -0.000000385 -0.000000985 -0.000000678 25 6 -0.000000332 -0.000000639 -0.000000535 26 6 0.000000072 0.000000516 0.000000203 27 6 -0.000000048 0.000000451 0.000000099 28 6 -0.000000064 0.000000698 0.000000125 29 6 0.000000080 0.000000948 0.000000362 30 6 0.000000172 0.000001035 0.000000503 31 6 0.000000151 0.000000845 0.000000368 32 1 0.000000667 -0.000000786 0.000000401 33 1 0.000000653 0.000000275 0.000000686 34 1 -0.000000108 -0.000000085 -0.000000117 35 1 0.000000026 0.000000714 0.000000227 36 1 -0.000000095 -0.000000044 -0.000000099 37 1 -0.000000049 -0.000000661 -0.000000233 38 1 -0.000000165 -0.000001223 -0.000000514 39 1 -0.000000484 -0.000001079 -0.000000795 40 1 -0.000000372 -0.000000511 -0.000000505 41 1 -0.000000141 0.000000235 -0.000000050 42 1 0.000000070 0.000001126 0.000000402 43 1 0.000000271 0.000001263 0.000000625 44 1 0.000000446 0.000000338 0.000000553 45 1 0.000000329 -0.000000016 0.000000292 46 1 -0.000000465 0.000000477 -0.000000310 47 1 -0.000000467 0.000000801 -0.000000221 48 1 -0.000000372 0.000000853 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 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= -3.73D-11 DEPred=-5.69D-12 R= 6.56D+00 Trust test= 6.56D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.17550253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 -0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.168372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092801 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765265 4.201928 11.975030 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470180 12.222795 4.280609 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351950 8.342817 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808752 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264259 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820331 5.789952 10.913494 23 6 0 2.016642 5.276175 10.391301 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298757 9.714396 0.656570 29 6 0 0.333104 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875790 6.102704 33 1 0 0.819233 12.621143 3.514916 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959579 37 1 0 -1.020144 6.779495 10.485424 38 1 0 0.631334 5.743143 11.980530 39 1 0 3.191604 4.950906 8.610007 40 1 0 1.514953 5.971718 7.106325 41 1 0 1.959749 8.677233 2.417920 42 1 0 0.455428 10.811356 -0.987685 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144216 46 1 0 -0.485818 6.497251 3.634455 47 1 0 -2.261072 6.515254 3.636678 48 1 0 -1.369393 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931009 5.191591 6.206962 3.088518 1.350426 7 N 7.631358 5.337294 5.675142 4.507057 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380976 9 N 9.349678 12.700826 13.150262 9.016919 10.175140 10 C 7.212567 5.853095 6.192074 4.070749 2.082826 11 C 6.597615 4.029098 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923943 18 C 2.543405 6.357609 8.778618 4.076002 5.343195 19 C 8.189469 11.583979 12.250044 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733152 10.833272 6.075908 7.048713 22 C 6.074299 9.959008 11.629709 6.963138 7.959516 23 C 6.765145 10.226127 11.210974 6.768344 8.007220 24 C 6.297210 9.317117 9.905927 5.611653 7.147288 25 C 4.981843 7.997371 8.968442 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666798 28 C 7.594937 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837468 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847544 37 H 4.424021 8.743936 11.363600 6.578011 7.298266 38 H 6.770950 10.821212 12.678323 7.984224 8.807376 39 H 7.122507 9.756655 9.743987 5.799727 7.475663 40 H 4.925973 7.377590 7.958783 3.626003 5.627385 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844204 6.773016 2.723602 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349266 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252519 10.400530 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543049 8.796589 3.732601 4.832374 7.721780 22 C 7.268859 9.520634 4.877820 3.510173 8.339915 23 C 7.197306 9.410049 5.090056 2.592275 8.176525 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349541 4.665401 27 C 4.406745 4.500219 5.184423 11.515256 4.793939 28 C 5.494153 5.080837 6.533951 12.828816 5.644499 29 C 6.186650 5.536353 7.209795 13.920855 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665633 1.081882 33 H 3.232569 2.148952 6.167525 12.293731 3.146768 34 H 3.251700 5.040925 1.913831 8.166088 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927703 3.350617 7.717066 8.197393 37 H 6.908664 9.115450 4.073366 5.635860 8.110848 38 H 8.098127 10.329706 5.836085 3.492406 9.136819 39 H 6.639075 8.699333 4.891983 3.494772 7.502372 40 H 5.135306 7.229732 2.524955 5.648040 6.229099 41 H 4.196352 4.568172 4.926722 10.706382 4.597909 42 H 7.135026 6.263850 8.282895 14.922183 7.144169 43 H 6.722196 6.106772 7.453148 14.707887 6.988184 44 H 3.261296 3.957247 4.088090 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386744 8.973215 8.930554 8.920799 9.263590 20 C 7.394469 5.368948 5.284208 4.933881 5.478598 21 C 8.381614 6.411722 6.529589 6.146629 6.769433 22 C 9.262772 7.492131 7.596454 7.344969 7.885374 23 C 9.267940 7.684051 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621540 6.564231 6.821438 6.313055 7.047302 38 H 10.098433 8.352979 8.558072 8.275877 8.863999 39 H 8.636397 7.297497 6.941212 7.075225 7.214667 40 H 6.860222 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757349 10.294211 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098614 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909868 7.156913 33 H 5.732499 7.626447 7.224898 11.301361 8.089862 34 H 2.428736 4.179005 3.163876 7.102969 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759357 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785502 8.671498 13.629895 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134946 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038007 9.079502 9.034266 7.925741 6.715101 27 C 8.701218 9.609102 9.364005 8.141992 7.057324 28 C 10.084501 10.992481 10.722787 9.478700 8.418507 29 C 10.848534 11.856189 11.712665 10.522973 9.381378 30 C 10.332896 11.440593 11.459996 10.364846 9.134180 31 C 8.979205 10.110792 10.191783 9.149166 7.886786 32 H 7.930555 8.381532 8.115105 7.353295 6.843829 33 H 9.104159 10.069962 10.132474 9.232117 8.174417 34 H 5.107213 6.002235 5.849498 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668636 7.394866 6.411504 42 H 11.925698 12.922296 12.749782 11.539428 10.419762 43 H 11.064797 12.224692 12.326939 11.277433 10.014070 44 H 7.097198 8.255989 8.569512 7.792922 6.556453 45 H 5.425970 6.527311 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779217 7.935562 8.090679 7.125558 5.813459 48 H 7.832419 8.935366 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625562 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341475 9.146011 10.516526 11.167029 10.526928 38 H 10.057756 10.632972 12.018668 12.853062 12.391359 39 H 8.148495 8.179864 9.462076 10.598627 10.582414 40 H 5.896201 6.121857 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437918 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834333 7.123832 4.781309 3.478078 0.000000 36 H 7.859564 8.747110 8.548876 5.221554 5.207273 37 H 9.149676 8.385523 9.278801 5.635469 6.817837 38 H 11.045406 9.135770 10.909116 7.025671 8.942898 39 H 9.444199 7.408348 9.508977 5.021416 8.084452 40 H 7.128748 6.481395 7.589276 2.755648 5.630265 41 H 3.369568 5.286257 4.249541 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679647 3.643637 2.559925 45 H 4.108170 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807144 10.090446 7.331093 5.431280 42 H 11.095784 12.250120 13.924523 11.573558 9.489873 43 H 9.732364 11.175779 13.144316 11.547097 9.237926 44 H 6.033375 7.108823 9.063439 8.307975 6.114524 45 H 4.831141 5.527642 7.345653 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965274 8.864651 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191581381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000011 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000037 0.000000407 0.000000062 2 9 0.000000273 0.000000904 0.000000547 3 9 -0.000000156 0.000000601 0.000000035 4 8 -0.000000072 0.000000033 -0.000000057 5 7 0.000000450 -0.000000076 0.000000288 6 7 0.000000566 -0.000000455 0.000000495 7 7 0.000000599 -0.000000370 0.000000624 8 7 -0.000000177 -0.000000046 -0.000000168 9 7 -0.000000475 -0.000001780 -0.000000983 10 6 0.000000631 -0.000000482 0.000000344 11 6 0.000000738 0.000000171 0.000000624 12 6 0.000000268 0.000000057 0.000000360 13 6 0.000000068 0.000000291 0.000000128 14 6 -0.000000102 0.000000519 0.000000081 15 6 -0.000000347 0.000000664 -0.000000153 16 6 -0.000000066 0.000000291 -0.000000051 17 6 -0.000000090 -0.000000013 -0.000000079 18 6 -0.000000151 -0.000000180 -0.000000148 19 6 -0.000000239 -0.000001616 -0.000000690 20 6 -0.000000205 -0.000000542 -0.000000306 21 6 -0.000000151 -0.000000707 -0.000000424 22 6 -0.000000282 -0.000001019 -0.000000497 23 6 -0.000000406 -0.000001149 -0.000000715 24 6 -0.000000393 -0.000000986 -0.000000784 25 6 -0.000000370 -0.000000674 -0.000000509 26 6 0.000000046 0.000000553 0.000000229 27 6 -0.000000040 0.000000469 0.000000070 28 6 -0.000000027 0.000000658 0.000000184 29 6 0.000000060 0.000000975 0.000000346 30 6 0.000000188 0.000001040 0.000000450 31 6 0.000000178 0.000000819 0.000000435 32 1 0.000000636 -0.000000808 0.000000387 33 1 0.000000650 0.000000233 0.000000720 34 1 -0.000000108 -0.000000082 -0.000000132 35 1 -0.000000001 0.000000702 0.000000215 36 1 -0.000000057 -0.000000058 -0.000000086 37 1 -0.000000034 -0.000000626 -0.000000237 38 1 -0.000000141 -0.000001209 -0.000000483 39 1 -0.000000475 -0.000001117 -0.000000787 40 1 -0.000000391 -0.000000518 -0.000000525 41 1 -0.000000135 0.000000241 -0.000000070 42 1 0.000000070 0.000001121 0.000000400 43 1 0.000000264 0.000001259 0.000000633 44 1 0.000000437 0.000000362 0.000000500 45 1 0.000000337 -0.000000010 0.000000346 46 1 -0.000000485 0.000000476 -0.000000319 47 1 -0.000000477 0.000000811 -0.000000208 48 1 -0.000000371 0.000000866 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000529 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 0.000000030 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= 2.55D-11 DEPred=-5.17D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.68336619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 -0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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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=-6.847457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697038 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111875 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690752 12.639412 4.570853 8 7 0 -0.488453 7.380320 6.491850 9 7 0 3.765257 4.201913 11.975030 10 6 0 3.039173 11.819617 5.596136 11 6 0 1.470160 12.222811 4.280615 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342813 4.378001 15 6 0 -1.367097 7.117275 3.454777 16 6 0 -1.474113 7.894575 5.808751 17 6 0 -2.183379 7.277743 8.053091 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981015 4.684186 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110072 6.365496 10.063858 22 6 0 0.820342 5.789976 10.913498 23 6 0 2.016638 5.276167 10.391301 24 6 0 2.266327 5.347853 9.013786 25 6 0 1.326190 5.922764 8.172834 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785513 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102689 33 1 0 0.819205 12.621161 3.514931 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976482 4.142131 36 1 0 -2.733575 7.069893 8.959580 37 1 0 -1.020118 6.779549 10.485429 38 1 0 0.631357 5.743190 11.980537 39 1 0 3.191576 4.950845 8.610001 40 1 0 1.514928 5.971663 7.106317 41 1 0 1.959755 8.677239 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573380 11.472710 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485808 6.497247 3.634458 47 1 0 -2.261062 6.515247 3.636675 48 1 0 -1.369380 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610906 2.849374 0.000000 6 N 5.931008 5.191586 6.206948 3.088516 1.350426 7 N 7.631350 5.337285 5.675147 4.507068 2.192134 8 N 2.556132 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700827 13.150266 9.016922 10.175154 10 C 7.212565 5.853087 6.192064 4.070753 2.082825 11 C 6.597604 4.029090 5.272005 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980217 5.923938 18 C 2.543405 6.357607 8.778619 4.076002 5.343196 19 C 8.189468 11.583980 12.250048 7.982084 9.175007 20 C 3.983144 7.641961 9.476519 4.753336 6.055174 21 C 4.699787 8.733142 10.833266 6.075899 7.048697 22 C 6.074299 9.958999 11.629704 6.963131 7.959506 23 C 6.765144 10.226127 11.210977 6.768346 8.007230 24 C 6.297208 9.317125 9.905939 5.611664 7.147319 25 C 4.981842 7.997379 8.968454 4.473594 6.123616 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666797 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837452 4.794721 3.124972 33 H 6.782681 3.424321 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739478 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357058 4.115881 36 H 2.449028 7.254357 10.607632 6.044063 6.847539 37 H 4.424022 8.743916 11.363586 6.577994 7.298232 38 H 6.770951 10.821199 12.678313 7.984213 8.807354 39 H 7.122505 9.756669 9.744007 5.799747 7.475709 40 H 4.925969 7.377606 7.958803 3.626030 5.627437 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875953 4.504996 2.596948 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153624 2.315877 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773015 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186731 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962274 0.000000 11 C 2.203732 1.321983 5.672340 11.349286 2.086854 12 C 2.433712 3.603048 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014504 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252537 10.400555 6.487083 1.163107 9.112924 20 C 5.632515 7.872641 2.462875 5.393382 6.856321 21 C 6.543038 8.796576 3.732598 4.832375 7.721770 22 C 7.268853 9.520627 4.877818 3.510173 8.339911 23 C 7.197323 9.410070 5.090055 2.592275 8.176547 24 C 6.376960 8.549071 4.252047 3.511258 7.359440 25 C 5.543396 7.742716 2.871081 4.833950 6.659321 26 C 4.030769 4.384341 4.428572 11.349544 4.665394 27 C 4.406734 4.500223 5.184424 11.515259 4.793931 28 C 5.494140 5.080838 6.533952 12.828819 5.644488 29 C 6.186638 5.536349 7.209795 13.920859 6.317566 30 C 5.925631 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881693 5.366661 12.575044 5.443478 32 H 2.100892 2.150984 6.359925 9.665668 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251703 5.040938 1.913832 8.166090 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197394 37 H 6.908634 9.115413 4.073361 5.635862 8.110815 38 H 8.098108 10.329685 5.836082 3.492406 9.136801 39 H 6.639131 8.699402 4.891986 3.494772 7.502442 40 H 5.135366 7.229800 2.524960 5.648040 6.229168 41 H 4.196341 4.568182 4.926724 10.706386 4.597904 42 H 7.135013 6.263845 8.282896 14.922187 7.144156 43 H 6.722186 6.106762 7.453148 14.707890 6.988172 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766222 9.226174 3.749586 46 H 5.645382 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750375 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677297 4.387639 4.271199 3.671004 4.347086 19 C 10.386762 8.973219 8.930556 8.920799 9.263586 20 C 7.394476 5.368947 5.284207 4.933880 5.478596 21 C 8.381598 6.411704 6.529580 6.146626 6.769435 22 C 9.262762 7.492118 7.596447 7.344966 7.885375 23 C 9.267954 7.684053 7.631082 7.543968 7.934400 24 C 8.384619 6.840154 6.599873 6.599408 6.872788 25 C 7.406800 5.641356 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400230 2.662676 1.923721 2.474488 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877623 4.951777 5.672069 37 H 8.621502 6.564199 6.821420 6.313049 7.047306 38 H 10.098409 8.352957 8.558060 8.275874 8.864001 39 H 8.636454 7.297525 6.941230 7.075228 7.214655 40 H 6.860280 5.154861 4.628413 4.613570 4.790850 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080635 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905709 11.859851 8.748798 29 C 6.579268 8.992416 8.554670 12.912222 9.548910 30 C 5.875055 8.223345 7.968248 12.734351 9.098614 31 C 4.533757 6.861606 6.616151 11.494364 7.770743 32 H 6.769879 7.943547 7.060154 8.909900 7.156931 33 H 5.732497 7.626436 7.224896 11.301376 8.089866 34 H 2.428736 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592983 2.152348 41 H 4.888939 7.132971 6.272425 9.759361 6.901865 42 H 7.643447 10.059093 9.631007 13.929498 10.619066 43 H 6.521050 8.785499 8.671496 13.629897 9.876667 44 H 3.382592 5.142263 5.011104 9.887905 6.132713 45 H 2.554875 3.925591 3.539288 8.134948 4.485697 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395246 9.434628 5.581536 48 H 3.436327 5.707078 5.403614 10.242141 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079495 9.034267 7.925751 6.715111 27 C 8.701211 9.609096 9.364007 8.142003 7.057336 28 C 10.084494 10.992475 10.722789 9.478710 8.418518 29 C 10.848525 11.856183 11.712667 10.522983 9.381388 30 C 10.332887 11.440585 11.459997 10.364855 9.134189 31 C 8.979195 10.110784 10.191784 9.149175 7.886795 32 H 7.930549 8.381532 8.115133 7.353350 6.843880 33 H 9.104140 10.069950 10.132485 9.232150 8.174449 34 H 5.107205 6.002229 5.849499 4.732825 3.539561 35 H 6.804349 8.074401 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251587 9.044852 8.668639 7.394878 6.411517 42 H 11.925690 12.922289 12.749784 11.539438 10.419772 43 H 11.064787 12.224684 12.326940 11.277441 10.014079 44 H 7.097178 8.255973 8.569512 7.792935 6.556467 45 H 5.425951 6.527295 6.827122 6.108562 4.918111 46 H 6.441718 7.429043 7.308092 6.150816 4.920389 47 H 6.779223 7.935567 8.090674 7.125545 5.813446 48 H 7.832419 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220844 33 H 3.166491 3.691059 4.104807 4.099196 3.622105 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219309 37 H 8.341458 9.145996 10.516510 11.167012 10.526911 38 H 10.057744 10.632961 12.018657 12.853050 12.391347 39 H 8.148513 8.179883 9.462094 10.598645 10.582431 40 H 5.896222 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162706 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834331 7.123832 4.781306 3.478078 0.000000 36 H 7.859561 8.747114 8.548862 5.221554 5.207273 37 H 9.149658 8.385494 9.278760 5.635454 6.817830 38 H 11.045393 9.135755 10.909091 7.025661 8.942894 39 H 9.444215 7.408426 9.509029 5.021433 8.084456 40 H 7.128766 6.481469 7.589329 2.755675 5.630270 41 H 3.369568 5.286247 4.249565 3.171777 4.523268 42 H 3.390737 7.995264 4.866338 6.933455 6.065733 43 H 2.136404 8.009649 4.124307 6.557336 4.577999 44 H 2.810310 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421938 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807130 10.090436 7.331114 5.431304 42 H 11.095783 12.250104 13.924512 11.573575 9.489891 43 H 9.732361 11.175761 13.144304 11.547113 9.237943 44 H 6.033362 7.108788 9.063416 8.308000 6.114552 45 H 4.831133 5.527607 7.345629 6.680172 4.606855 46 H 5.808383 6.877572 8.454212 6.377346 4.041410 47 H 5.372543 6.965287 8.864660 7.544043 5.156743 48 H 6.703196 8.112408 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189478450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2031 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000027 0.000000378 0.000000114 2 9 0.000000291 0.000000909 0.000000522 3 9 -0.000000139 0.000000592 0.000000034 4 8 -0.000000071 0.000000038 -0.000000056 5 7 0.000000501 -0.000000060 0.000000587 6 7 0.000000393 -0.000000397 0.000000172 7 7 0.000000820 -0.000000194 0.000000581 8 7 -0.000000116 -0.000000026 -0.000000127 9 7 -0.000000426 -0.000001803 -0.000000941 10 6 0.000000610 -0.000000566 0.000000532 11 6 0.000000502 -0.000000180 0.000000544 12 6 0.000000412 0.000000238 0.000000364 13 6 0.000000044 0.000000302 0.000000158 14 6 -0.000000080 0.000000485 0.000000033 15 6 -0.000000404 0.000000685 -0.000000162 16 6 -0.000000160 0.000000269 0.000000023 17 6 -0.000000070 0.000000030 -0.000000097 18 6 -0.000000143 -0.000000206 -0.000000239 19 6 -0.000000476 -0.000001475 -0.000000900 20 6 -0.000000216 -0.000000521 -0.000000425 21 6 -0.000000139 -0.000000764 -0.000000329 22 6 -0.000000182 -0.000001078 -0.000000508 23 6 -0.000000295 -0.000001206 -0.000000664 24 6 -0.000000388 -0.000000992 -0.000000605 25 6 -0.000000331 -0.000000641 -0.000000512 26 6 0.000000075 0.000000516 0.000000189 27 6 -0.000000061 0.000000454 0.000000110 28 6 -0.000000063 0.000000696 0.000000129 29 6 0.000000082 0.000000947 0.000000356 30 6 0.000000163 0.000001037 0.000000512 31 6 0.000000155 0.000000836 0.000000377 32 1 0.000000683 -0.000000782 0.000000407 33 1 0.000000661 0.000000279 0.000000690 34 1 -0.000000110 -0.000000080 -0.000000124 35 1 0.000000028 0.000000715 0.000000228 36 1 -0.000000104 -0.000000044 -0.000000096 37 1 -0.000000056 -0.000000662 -0.000000228 38 1 -0.000000165 -0.000001224 -0.000000528 39 1 -0.000000496 -0.000001071 -0.000000790 40 1 -0.000000368 -0.000000512 -0.000000505 41 1 -0.000000145 0.000000238 -0.000000052 42 1 0.000000071 0.000001127 0.000000398 43 1 0.000000271 0.000001264 0.000000623 44 1 0.000000448 0.000000333 0.000000558 45 1 0.000000329 -0.000000014 0.000000283 46 1 -0.000000465 0.000000478 -0.000000309 47 1 -0.000000468 0.000000800 -0.000000221 48 1 -0.000000373 0.000000851 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000528 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 0.000000028 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= -6.82D-12 DEPred=-6.85D-12 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.60357596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.846147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092801 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765265 4.201928 11.975030 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280609 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367107 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808752 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820331 5.789952 10.913494 23 6 0 2.016641 5.276175 10.391301 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298757 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514916 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959579 37 1 0 -1.020144 6.779495 10.485424 38 1 0 0.631334 5.743143 11.980530 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514953 5.971718 7.106325 41 1 0 1.959749 8.677233 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634455 47 1 0 -2.261072 6.515254 3.636678 48 1 0 -1.369392 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931009 5.191591 6.206962 3.088518 1.350426 7 N 7.631358 5.337294 5.675142 4.507057 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150262 9.016919 10.175141 10 C 7.212567 5.853095 6.192074 4.070749 2.082826 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527854 4.980218 5.923943 18 C 2.543405 6.357609 8.778618 4.076002 5.343195 19 C 8.189469 11.583980 12.250044 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733152 10.833272 6.075908 7.048713 22 C 6.074299 9.959008 11.629709 6.963138 7.959516 23 C 6.765145 10.226127 11.210974 6.768344 8.007220 24 C 6.297210 9.317117 9.905928 5.611653 7.147288 25 C 4.981843 7.997371 8.968442 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782221 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363600 6.578011 7.298266 38 H 6.770950 10.821212 12.678323 7.984225 8.807376 39 H 7.122507 9.756655 9.743988 5.799728 7.475663 40 H 4.925973 7.377590 7.958783 3.626003 5.627386 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844204 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464355 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603048 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902655 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252519 10.400530 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543049 8.796589 3.732601 4.832374 7.721780 22 C 7.268859 9.520634 4.877820 3.510173 8.339915 23 C 7.197306 9.410049 5.090056 2.592275 8.176525 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543358 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406745 4.500219 5.184423 11.515256 4.793939 28 C 5.494153 5.080837 6.533952 12.828816 5.644499 29 C 6.186650 5.536353 7.209795 13.920856 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881698 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197393 37 H 6.908664 9.115450 4.073366 5.635861 8.110848 38 H 8.098127 10.329707 5.836085 3.492406 9.136819 39 H 6.639075 8.699333 4.891983 3.494772 7.502372 40 H 5.135306 7.229732 2.524955 5.648040 6.229099 41 H 4.196352 4.568172 4.926722 10.706382 4.597909 42 H 7.135026 6.263850 8.282895 14.922184 7.144169 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386745 8.973215 8.930555 8.920800 9.263590 20 C 7.394469 5.368948 5.284208 4.933881 5.478598 21 C 8.381614 6.411722 6.529590 6.146629 6.769433 22 C 9.262772 7.492131 7.596454 7.344969 7.885374 23 C 9.267940 7.684051 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621540 6.564231 6.821438 6.313055 7.047302 38 H 10.098433 8.352979 8.558072 8.275878 8.863999 39 H 8.636398 7.297497 6.941213 7.075225 7.214667 40 H 6.860222 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748797 29 C 6.579269 8.992418 8.554670 12.912219 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098614 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224898 11.301361 8.089863 34 H 2.428735 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901863 42 H 7.643448 10.059095 9.631008 13.929495 10.619066 43 H 6.521052 8.785502 8.671498 13.629895 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434633 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038007 9.079502 9.034266 7.925741 6.715101 27 C 8.701219 9.609102 9.364005 8.141992 7.057325 28 C 10.084501 10.992482 10.722787 9.478700 8.418507 29 C 10.848534 11.856189 11.712665 10.522973 9.381378 30 C 10.332896 11.440593 11.459996 10.364846 9.134180 31 C 8.979205 10.110792 10.191783 9.149167 7.886786 32 H 7.930556 8.381532 8.115105 7.353296 6.843830 33 H 9.104159 10.069962 10.132474 9.232117 8.174418 34 H 5.107213 6.002236 5.849498 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668636 7.394866 6.411504 42 H 11.925698 12.922296 12.749783 11.539428 10.419762 43 H 11.064797 12.224692 12.326939 11.277433 10.014070 44 H 7.097198 8.255989 8.569512 7.792922 6.556453 45 H 5.425971 6.527311 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832419 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765454 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341475 9.146011 10.516526 11.167029 10.526928 38 H 10.057756 10.632972 12.018668 12.853062 12.391359 39 H 8.148496 8.179865 9.462076 10.598628 10.582414 40 H 5.896201 6.121858 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437918 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123832 4.781309 3.478078 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149676 8.385523 9.278801 5.635469 6.817837 38 H 11.045406 9.135771 10.909117 7.025671 8.942898 39 H 9.444199 7.408348 9.508977 5.021417 8.084452 40 H 7.128749 6.481395 7.589276 2.755648 5.630265 41 H 3.369568 5.286257 4.249541 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578001 44 H 2.810309 5.155505 2.679647 3.643637 2.559925 45 H 4.108170 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807145 10.090446 7.331094 5.431280 42 H 11.095784 12.250120 13.924523 11.573558 9.489873 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033375 7.108823 9.063439 8.307976 6.114524 45 H 4.831140 5.527642 7.345653 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965274 8.864651 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191518229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3115 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000404 0.000000061 2 9 0.000000266 0.000000906 0.000000547 3 9 -0.000000158 0.000000602 0.000000036 4 8 -0.000000072 0.000000035 -0.000000061 5 7 0.000000447 -0.000000117 0.000000301 6 7 0.000000544 -0.000000434 0.000000476 7 7 0.000000637 -0.000000361 0.000000634 8 7 -0.000000187 -0.000000028 -0.000000218 9 7 -0.000000431 -0.000001807 -0.000000944 10 6 0.000000630 -0.000000476 0.000000329 11 6 0.000000741 0.000000168 0.000000652 12 6 0.000000272 0.000000059 0.000000364 13 6 0.000000061 0.000000296 0.000000127 14 6 -0.000000108 0.000000522 0.000000091 15 6 -0.000000342 0.000000662 -0.000000149 16 6 -0.000000047 0.000000279 -0.000000049 17 6 -0.000000131 -0.000000009 -0.000000066 18 6 -0.000000173 -0.000000164 -0.000000163 19 6 -0.000000507 -0.000001451 -0.000000932 20 6 -0.000000198 -0.000000548 -0.000000298 21 6 -0.000000143 -0.000000721 -0.000000334 22 6 -0.000000107 -0.000001097 -0.000000554 23 6 -0.000000311 -0.000001207 -0.000000625 24 6 -0.000000410 -0.000001006 -0.000000589 25 6 -0.000000292 -0.000000713 -0.000000518 26 6 0.000000044 0.000000552 0.000000240 27 6 -0.000000037 0.000000468 0.000000068 28 6 -0.000000026 0.000000658 0.000000182 29 6 0.000000056 0.000000976 0.000000349 30 6 0.000000192 0.000001039 0.000000444 31 6 0.000000184 0.000000821 0.000000432 32 1 0.000000631 -0.000000807 0.000000381 33 1 0.000000642 0.000000238 0.000000709 34 1 -0.000000102 -0.000000086 -0.000000129 35 1 -0.000000002 0.000000698 0.000000214 36 1 -0.000000053 -0.000000060 -0.000000082 37 1 -0.000000049 -0.000000612 -0.000000244 38 1 -0.000000159 -0.000001192 -0.000000521 39 1 -0.000000513 -0.000001099 -0.000000801 40 1 -0.000000404 -0.000000511 -0.000000544 41 1 -0.000000131 0.000000239 -0.000000070 42 1 0.000000070 0.000001120 0.000000403 43 1 0.000000265 0.000001258 0.000000635 44 1 0.000000437 0.000000362 0.000000496 45 1 0.000000336 -0.000000010 0.000000345 46 1 -0.000000488 0.000000476 -0.000000321 47 1 -0.000000477 0.000000813 -0.000000208 48 1 -0.000000371 0.000000867 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000529 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 0.000000031 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= 0.00D+00 DEPred=-6.85D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.05412620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 -0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 -0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 -0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.666138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815030 2.790370 3 9 0 2.386545 9.352732 -0.045690 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119616 10.938335 5.949376 7 7 0 2.690750 12.639413 4.570855 8 7 0 -0.488453 7.380320 6.491849 9 7 0 3.765257 4.201912 11.975029 10 6 0 3.039172 11.819618 5.596137 11 6 0 1.470159 12.222812 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342812 4.378000 15 6 0 -1.367096 7.117274 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684186 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110070 6.365500 10.063859 22 6 0 0.820345 5.789980 10.913498 23 6 0 2.016638 5.276167 10.391301 24 6 0 2.266325 5.347849 9.013786 25 6 0 1.326188 5.922760 8.172833 26 6 0 0.068957 9.647073 2.728423 27 6 0 1.185578 9.288440 1.971346 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862264 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875808 6.102690 33 1 0 0.819203 12.621162 3.514932 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142130 36 1 0 -2.733574 7.069894 8.959581 37 1 0 -1.020114 6.779557 10.485430 38 1 0 0.631361 5.743197 11.980538 39 1 0 3.191572 4.950837 8.609999 40 1 0 1.514924 5.971656 7.106316 41 1 0 1.959756 8.677240 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255089 10.114671 6.144217 46 1 0 -0.485807 6.497247 3.634457 47 1 0 -2.261061 6.515246 3.636674 48 1 0 -1.369379 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610906 2.849374 0.000000 6 N 5.931007 5.191586 6.206947 3.088515 1.350426 7 N 7.631349 5.337285 5.675147 4.507068 2.192134 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700827 13.150265 9.016921 10.175154 10 C 7.212564 5.853087 6.192063 4.070753 2.082825 11 C 6.597603 4.029090 5.272006 3.817868 1.345972 12 C 4.088567 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527855 4.980217 5.923937 18 C 2.543405 6.357606 8.778619 4.076002 5.343195 19 C 8.189468 11.583980 12.250047 7.982084 9.175007 20 C 3.983144 7.641961 9.476519 4.753336 6.055173 21 C 4.699787 8.733141 10.833264 6.075898 7.048694 22 C 6.074299 9.958998 11.629702 6.963130 7.959503 23 C 6.765144 10.226127 11.210976 6.768345 8.007230 24 C 6.297208 9.317126 9.905939 5.611665 7.147322 25 C 4.981841 7.997380 8.968455 4.473596 6.123620 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685621 29 C 7.842457 3.617508 2.352515 4.948575 5.159370 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928159 6.837451 4.794721 3.124972 33 H 6.782680 3.424321 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291907 6.230519 3.357059 4.115881 36 H 2.449029 7.254357 10.607632 6.044063 6.847538 37 H 4.424023 8.743914 11.363584 6.577992 7.298226 38 H 6.770951 10.821197 12.678310 7.984211 8.807350 39 H 7.122505 9.756671 9.744008 5.799749 7.475714 40 H 4.925969 7.377608 7.958805 3.626034 5.627443 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153623 2.315877 6.154668 3.361514 2.072641 45 H 3.494980 3.844206 6.773015 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464364 4.390144 6.573536 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186731 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962274 0.000000 11 C 2.203732 1.321983 5.672340 11.349286 2.086854 12 C 2.433712 3.603048 3.376434 10.050674 3.472778 13 C 3.299757 4.420374 2.971712 10.014504 4.295687 14 C 4.610607 5.902657 2.477977 10.052246 5.731836 15 C 5.742882 6.943038 3.172541 10.365090 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028375 8.039316 2.306679 7.760709 7.344405 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252537 10.400555 6.487082 1.163107 9.112924 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543034 8.796572 3.732598 4.832374 7.721766 22 C 7.268850 9.520624 4.877818 3.510173 8.339908 23 C 7.197322 9.410070 5.090055 2.592275 8.176547 24 C 6.376964 8.549075 4.252047 3.511258 7.359444 25 C 5.543400 7.742720 2.871082 4.833950 6.659325 26 C 4.030768 4.384342 4.428572 11.349543 4.665394 27 C 4.406733 4.500223 5.184424 11.515258 4.793931 28 C 5.494140 5.080838 6.533952 12.828818 5.644488 29 C 6.186637 5.536349 7.209795 13.920858 6.317565 30 C 5.925630 5.438105 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359925 9.665668 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251703 5.040939 1.913832 8.166090 4.395270 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897799 8.927696 3.350617 7.717063 8.197392 37 H 6.908627 9.115406 4.073360 5.635861 8.110808 38 H 8.098103 10.329679 5.836082 3.492405 9.136795 39 H 6.639137 8.699409 4.891986 3.494772 7.502449 40 H 5.135374 7.229807 2.524960 5.648040 6.229176 41 H 4.196340 4.568182 4.926724 10.706385 4.597904 42 H 7.135013 6.263845 8.282896 14.922186 7.144156 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766222 9.226173 3.749586 46 H 5.645382 6.978077 2.990738 9.638737 6.678420 47 H 6.640981 7.930860 3.470233 10.544960 7.750375 48 H 6.088564 6.954196 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789383 4.818321 3.915602 4.672961 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386762 8.973218 8.930556 8.920798 9.263585 20 C 7.394475 5.368947 5.284207 4.933880 5.478596 21 C 8.381594 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492116 7.596445 7.344966 7.885375 23 C 9.267954 7.684053 7.631081 7.543967 7.934400 24 C 8.384622 6.840156 6.599874 6.599409 6.872787 25 C 7.406803 5.641358 5.344399 5.237347 5.562437 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400231 2.662676 1.923721 2.474488 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131214 5.747414 5.877622 4.951777 5.672070 37 H 8.621496 6.564194 6.821417 6.313048 7.047307 38 H 10.098404 8.352954 8.558058 8.275873 8.864002 39 H 8.636460 7.297528 6.941232 7.075229 7.214654 40 H 6.860286 5.154866 4.628416 4.613570 4.790848 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080635 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294213 6.764965 27 C 4.872626 7.237429 6.552720 10.525254 7.368943 28 C 6.127442 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992416 8.554669 12.912221 9.548910 30 C 5.875055 8.223345 7.968247 12.734350 9.098614 31 C 4.533757 6.861606 6.616150 11.494364 7.770743 32 H 6.769878 7.943546 7.060154 8.909900 7.156930 33 H 5.732497 7.626434 7.224896 11.301376 8.089865 34 H 2.428736 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521050 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887905 6.132713 45 H 2.554875 3.925590 3.539287 8.134947 4.485697 46 H 2.767096 4.797420 4.188656 8.574375 5.084864 47 H 2.690678 4.482429 4.395246 9.434627 5.581536 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034267 7.925752 6.715113 27 C 8.701209 9.609094 9.364007 8.142004 7.057337 28 C 10.084492 10.992474 10.722789 9.478711 8.418519 29 C 10.848524 11.856181 11.712666 10.522984 9.381389 30 C 10.332885 11.440584 11.459996 10.364856 9.134190 31 C 8.979194 10.110783 10.191784 9.149176 7.886796 32 H 7.930544 8.381528 8.115133 7.353354 6.843884 33 H 9.104137 10.069947 10.132485 9.232153 8.174452 34 H 5.107204 6.002228 5.849499 4.732826 3.539563 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044851 8.668638 7.394879 6.411518 42 H 11.925688 12.922288 12.749784 11.539439 10.419773 43 H 11.064786 12.224683 12.326939 11.277442 10.014080 44 H 7.097175 8.255971 8.569512 7.792937 6.556469 45 H 5.425948 6.527293 6.827122 6.108564 4.918114 46 H 6.441719 7.429044 7.308091 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125544 5.813444 48 H 7.832419 8.935365 8.935484 7.822517 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449294 7.212611 7.220844 33 H 3.166492 3.691060 4.104808 4.099197 3.622106 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058813 4.105753 36 H 7.302284 8.313671 9.601724 10.033008 9.219309 37 H 8.341455 9.145993 10.516508 11.167010 10.526908 38 H 10.057742 10.632959 12.018655 12.853048 12.391344 39 H 8.148515 8.179885 9.462096 10.598647 10.582432 40 H 5.896224 6.121882 7.460165 8.471817 8.316558 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834331 7.123832 4.781307 3.478078 0.000000 36 H 7.859561 8.747113 8.548860 5.221554 5.207273 37 H 9.149655 8.385486 9.278754 5.635452 6.817829 38 H 11.045391 9.135749 10.909086 7.025659 8.942894 39 H 9.444217 7.408434 9.509034 5.021435 8.084457 40 H 7.128769 6.481477 7.589335 2.755679 5.630271 41 H 3.369568 5.286247 4.249567 3.171777 4.523269 42 H 3.390737 7.995264 4.866339 6.933455 6.065733 43 H 2.136404 8.009649 4.124307 6.557336 4.577999 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247584 7.421937 6.262561 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331116 5.431307 42 H 11.095783 12.250102 13.924509 11.573577 9.489893 43 H 9.732361 11.175759 13.144302 11.547115 9.237945 44 H 6.033361 7.108783 9.063412 8.308003 6.114556 45 H 4.831131 5.527602 7.345626 6.680175 4.606860 46 H 5.808384 6.877573 8.454212 6.377344 4.041407 47 H 5.372544 6.965290 8.864661 7.544040 5.156740 48 H 6.703197 8.112409 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189830465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000027 0.000000379 0.000000114 2 9 0.000000298 0.000000907 0.000000519 3 9 -0.000000136 0.000000591 0.000000032 4 8 -0.000000077 0.000000034 -0.000000043 5 7 0.000000520 -0.000000024 0.000000588 6 7 0.000000400 -0.000000412 0.000000178 7 7 0.000000793 -0.000000192 0.000000564 8 7 -0.000000103 -0.000000038 -0.000000094 9 7 -0.000000422 -0.000001806 -0.000000937 10 6 0.000000608 -0.000000583 0.000000555 11 6 0.000000480 -0.000000188 0.000000517 12 6 0.000000416 0.000000243 0.000000362 13 6 0.000000055 0.000000295 0.000000158 14 6 -0.000000074 0.000000479 0.000000031 15 6 -0.000000412 0.000000689 -0.000000167 16 6 -0.000000190 0.000000285 0.000000019 17 6 -0.000000044 0.000000031 -0.000000112 18 6 -0.000000132 -0.000000226 -0.000000211 19 6 -0.000000403 -0.000001520 -0.000000835 20 6 -0.000000226 -0.000000512 -0.000000443 21 6 -0.000000158 -0.000000753 -0.000000356 22 6 -0.000000259 -0.000001042 -0.000000486 23 6 -0.000000285 -0.000001212 -0.000000659 24 6 -0.000000386 -0.000000980 -0.000000690 25 6 -0.000000356 -0.000000624 -0.000000525 26 6 0.000000081 0.000000515 0.000000172 27 6 -0.000000065 0.000000454 0.000000114 28 6 -0.000000066 0.000000695 0.000000133 29 6 0.000000086 0.000000946 0.000000351 30 6 0.000000156 0.000001039 0.000000522 31 6 0.000000150 0.000000836 0.000000378 32 1 0.000000687 -0.000000781 0.000000411 33 1 0.000000673 0.000000277 0.000000701 34 1 -0.000000113 -0.000000073 -0.000000132 35 1 0.000000034 0.000000718 0.000000228 36 1 -0.000000106 -0.000000044 -0.000000097 37 1 -0.000000049 -0.000000669 -0.000000231 38 1 -0.000000168 -0.000001227 -0.000000513 39 1 -0.000000483 -0.000001074 -0.000000793 40 1 -0.000000367 -0.000000512 -0.000000493 41 1 -0.000000151 0.000000242 -0.000000052 42 1 0.000000071 0.000001129 0.000000395 43 1 0.000000269 0.000001266 0.000000621 44 1 0.000000451 0.000000330 0.000000564 45 1 0.000000329 -0.000000010 0.000000285 46 1 -0.000000462 0.000000478 -0.000000308 47 1 -0.000000466 0.000000798 -0.000000223 48 1 -0.000000372 0.000000847 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000528 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 0.000000030 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= -2.46D-11 DEPred=-8.67D-12 R= 2.83D+00 Trust test= 2.83D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.01580317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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=-8.627328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690772 12.639390 4.570852 8 7 0 -0.488455 7.380325 6.491851 9 7 0 3.765265 4.201927 11.975030 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112234 13 6 0 -0.053785 9.196368 4.180117 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808752 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820331 5.789951 10.913494 23 6 0 2.016641 5.276175 10.391301 24 6 0 2.266344 5.347889 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298757 9.714396 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102704 33 1 0 0.819232 12.621143 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020144 6.779495 10.485424 38 1 0 0.631334 5.743143 11.980530 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514953 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417920 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636678 48 1 0 -1.369392 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191591 6.206962 3.088518 1.350426 7 N 7.631357 5.337294 5.675142 4.507057 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016919 10.175141 10 C 7.212567 5.853095 6.192074 4.070749 2.082825 11 C 6.597614 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527854 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250045 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733152 10.833273 6.075908 7.048713 22 C 6.074299 9.959008 11.629709 6.963138 7.959517 23 C 6.765145 10.226127 11.210974 6.768344 8.007221 24 C 6.297210 9.317117 9.905928 5.611653 7.147289 25 C 4.981844 7.997371 8.968443 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034951 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782221 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363601 6.578011 7.298267 38 H 6.770949 10.821212 12.678323 7.984225 8.807376 39 H 7.122507 9.756655 9.743988 5.799728 7.475663 40 H 4.925973 7.377590 7.958783 3.626003 5.627386 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844204 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464355 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186712 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543049 8.796590 3.732601 4.832374 7.721781 22 C 7.268860 9.520634 4.877820 3.510173 8.339916 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376923 8.549025 4.252046 3.511258 7.359393 25 C 5.543358 7.742673 2.871079 4.833950 6.659276 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406745 4.500219 5.184423 11.515256 4.793939 28 C 5.494153 5.080837 6.533952 12.828816 5.644499 29 C 6.186650 5.536353 7.209795 13.920856 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916586 4.881698 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359913 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197392 37 H 6.908665 9.115450 4.073366 5.635860 8.110848 38 H 8.098127 10.329707 5.836085 3.492406 9.136820 39 H 6.639075 8.699334 4.891983 3.494772 7.502373 40 H 5.135306 7.229733 2.524955 5.648040 6.229099 41 H 4.196352 4.568172 4.926722 10.706382 4.597909 42 H 7.135026 6.263850 8.282896 14.922184 7.144169 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386745 8.973215 8.930555 8.920799 9.263590 20 C 7.394470 5.368948 5.284208 4.933881 5.478598 21 C 8.381614 6.411722 6.529590 6.146629 6.769433 22 C 9.262772 7.492131 7.596455 7.344969 7.885374 23 C 9.267941 7.684051 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424465 4.635645 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098433 8.352979 8.558073 8.275877 8.863999 39 H 8.636398 7.297497 6.941213 7.075225 7.214666 40 H 6.860222 5.154828 4.628391 4.613566 4.790864 41 H 4.034885 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748798 29 C 6.579269 8.992418 8.554670 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224898 11.301361 8.089863 34 H 2.428735 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888938 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619066 43 H 6.521052 8.785502 8.671498 13.629895 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038007 9.079502 9.034266 7.925741 6.715101 27 C 8.701219 9.609102 9.364006 8.141992 7.057325 28 C 10.084502 10.992482 10.722787 9.478700 8.418508 29 C 10.848534 11.856190 11.712665 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364846 9.134180 31 C 8.979205 10.110792 10.191783 9.149167 7.886786 32 H 7.930556 8.381533 8.115106 7.353296 6.843830 33 H 9.104159 10.069963 10.132474 9.232117 8.174418 34 H 5.107213 6.002236 5.849498 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668636 7.394867 6.411504 42 H 11.925698 12.922296 12.749783 11.539429 10.419763 43 H 11.064797 12.224692 12.326939 11.277433 10.014070 44 H 7.097198 8.255989 8.569512 7.792922 6.556453 45 H 5.425971 6.527311 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125557 5.813458 48 H 7.832419 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516526 11.167029 10.526928 38 H 10.057756 10.632972 12.018668 12.853062 12.391359 39 H 8.148496 8.179865 9.462076 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478078 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149676 8.385524 9.278801 5.635469 6.817837 38 H 11.045406 9.135771 10.909117 7.025671 8.942898 39 H 9.444199 7.408349 9.508978 5.021417 8.084452 40 H 7.128749 6.481396 7.589276 2.755648 5.630265 41 H 3.369568 5.286257 4.249541 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643637 2.559924 45 H 4.108170 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807145 10.090446 7.331094 5.431280 42 H 11.095784 12.250121 13.924523 11.573558 9.489873 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063439 8.307976 6.114524 45 H 4.831140 5.527642 7.345653 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372537 6.965274 8.864650 7.544061 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191555624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000032 0.000000406 0.000000062 2 9 0.000000258 0.000000909 0.000000549 3 9 -0.000000163 0.000000603 0.000000040 4 8 -0.000000064 0.000000039 -0.000000075 5 7 0.000000407 -0.000000133 0.000000275 6 7 0.000000571 -0.000000436 0.000000509 7 7 0.000000625 -0.000000386 0.000000650 8 7 -0.000000195 -0.000000034 -0.000000205 9 7 -0.000000500 -0.000001764 -0.000001007 10 6 0.000000632 -0.000000447 0.000000294 11 6 0.000000800 0.000000206 0.000000665 12 6 0.000000255 0.000000037 0.000000363 13 6 0.000000055 0.000000299 0.000000130 14 6 -0.000000111 0.000000527 0.000000089 15 6 -0.000000336 0.000000659 -0.000000144 16 6 -0.000000034 0.000000269 -0.000000050 17 6 -0.000000118 -0.000000018 -0.000000061 18 6 -0.000000166 -0.000000158 -0.000000168 19 6 -0.000000173 -0.000001657 -0.000000629 20 6 -0.000000202 -0.000000550 -0.000000284 21 6 -0.000000154 -0.000000704 -0.000000408 22 6 -0.000000297 -0.000001011 -0.000000495 23 6 -0.000000437 -0.000001131 -0.000000733 24 6 -0.000000391 -0.000000987 -0.000000807 25 6 -0.000000357 -0.000000684 -0.000000520 26 6 0.000000041 0.000000552 0.000000257 27 6 -0.000000027 0.000000466 0.000000060 28 6 -0.000000025 0.000000659 0.000000177 29 6 0.000000054 0.000000976 0.000000355 30 6 0.000000201 0.000001037 0.000000434 31 6 0.000000179 0.000000827 0.000000426 32 1 0.000000623 -0.000000810 0.000000378 33 1 0.000000634 0.000000234 0.000000707 34 1 -0.000000101 -0.000000094 -0.000000121 35 1 -0.000000009 0.000000698 0.000000214 36 1 -0.000000049 -0.000000058 -0.000000087 37 1 -0.000000031 -0.000000619 -0.000000238 38 1 -0.000000136 -0.000001207 -0.000000478 39 1 -0.000000470 -0.000001124 -0.000000786 40 1 -0.000000396 -0.000000518 -0.000000531 41 1 -0.000000126 0.000000235 -0.000000068 42 1 0.000000070 0.000001118 0.000000407 43 1 0.000000266 0.000001256 0.000000637 44 1 0.000000434 0.000000369 0.000000491 45 1 0.000000336 -0.000000014 0.000000351 46 1 -0.000000489 0.000000475 -0.000000321 47 1 -0.000000479 0.000000814 -0.000000206 48 1 -0.000000372 0.000000871 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000038 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= 5.23D-11 DEPred=-8.63D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.67690808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.067777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815030 2.790370 3 9 0 2.386546 9.352734 -0.045689 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111873 11.211066 5.092800 6 7 0 2.119616 10.938335 5.949376 7 7 0 2.690748 12.639415 4.570856 8 7 0 -0.488453 7.380319 6.491849 9 7 0 3.765257 4.201911 11.975029 10 6 0 3.039171 11.819619 5.596137 11 6 0 1.470157 12.222813 4.280617 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342812 4.378000 15 6 0 -1.367096 7.117273 3.454776 16 6 0 -1.474112 7.894574 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684185 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110068 6.365503 10.063859 22 6 0 0.820347 5.789983 10.913498 23 6 0 2.016637 5.276166 10.391300 24 6 0 2.266323 5.347844 9.013785 25 6 0 1.326187 5.922756 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971347 28 6 0 1.298764 9.714403 0.656574 29 6 0 0.333109 10.497244 0.042743 30 6 0 -0.785512 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993485 11.875810 6.102689 33 1 0 0.819201 12.621163 3.514933 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020110 6.779564 10.485430 38 1 0 0.631364 5.743204 11.980538 39 1 0 3.191568 4.950829 8.609998 40 1 0 1.514921 5.971649 7.106315 41 1 0 1.959757 8.677240 2.417923 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485806 6.497247 3.634457 47 1 0 -2.261060 6.515246 3.636674 48 1 0 -1.369378 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889963 5.610906 2.849374 0.000000 6 N 5.931007 5.191586 6.206946 3.088515 1.350426 7 N 7.631348 5.337284 5.675147 4.507069 2.192135 8 N 2.556133 5.270495 7.409146 2.763987 4.380982 9 N 9.349677 12.700828 13.150265 9.016921 10.175155 10 C 7.212563 5.853087 6.192062 4.070753 2.082825 11 C 6.597602 4.029090 5.272006 3.817868 1.345972 12 C 4.088565 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527855 4.980216 5.923936 18 C 2.543405 6.357606 8.778619 4.076002 5.343195 19 C 8.189468 11.583980 12.250047 7.982084 9.175008 20 C 3.983144 7.641961 9.476519 4.753336 6.055173 21 C 4.699787 8.733139 10.833263 6.075896 7.048691 22 C 6.074300 9.958997 11.629701 6.963129 7.959501 23 C 6.765144 10.226127 11.210976 6.768345 8.007231 24 C 6.297208 9.317127 9.905940 5.611667 7.147325 25 C 4.981841 7.997381 8.968456 4.473597 6.123623 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928158 6.837450 4.794721 3.124972 33 H 6.782679 3.424321 5.081066 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291907 6.230519 3.357059 4.115881 36 H 2.449029 7.254356 10.607632 6.044063 6.847536 37 H 4.424023 8.743912 11.363581 6.577989 7.298221 38 H 6.770951 10.821195 12.678309 7.984209 8.807346 39 H 7.122505 9.756673 9.744010 5.799752 7.475720 40 H 4.925968 7.377610 7.958808 3.626037 5.627449 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128862 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153622 2.315877 6.154668 3.361514 2.072641 45 H 3.494979 3.844206 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464365 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962276 0.000000 11 C 2.203732 1.321983 5.672340 11.349287 2.086854 12 C 2.433712 3.603048 3.376434 10.050675 3.472778 13 C 3.299757 4.420374 2.971712 10.014504 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742882 6.943038 3.172541 10.365090 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028375 8.039315 2.306679 7.760709 7.344404 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252538 10.400557 6.487083 1.163107 9.112925 20 C 5.632515 7.872641 2.462875 5.393382 6.856321 21 C 6.543031 8.796569 3.732597 4.832375 7.721763 22 C 7.268848 9.520621 4.877818 3.510173 8.339905 23 C 7.197323 9.410071 5.090055 2.592275 8.176549 24 C 6.376968 8.549079 4.252048 3.511258 7.359448 25 C 5.543404 7.742724 2.871082 4.833950 6.659330 26 C 4.030768 4.384341 4.428572 11.349544 4.665394 27 C 4.406733 4.500223 5.184424 11.515259 4.793930 28 C 5.494139 5.080838 6.533952 12.828819 5.644487 29 C 6.186637 5.536349 7.209795 13.920858 6.317565 30 C 5.925630 5.438104 6.691542 13.794185 6.220028 31 C 4.916578 4.881693 5.366661 12.575044 5.443477 32 H 2.100892 2.150984 6.359926 9.665670 1.081882 33 H 3.232569 2.148952 6.167531 12.293750 3.146768 34 H 3.251704 5.040940 1.913832 8.166090 4.395271 35 H 5.086419 6.134391 3.322203 10.948506 6.145306 36 H 6.897798 8.927695 3.350617 7.717063 8.197391 37 H 6.908622 9.115400 4.073360 5.635862 8.110802 38 H 8.098099 10.329675 5.836082 3.492406 9.136790 39 H 6.639143 8.699416 4.891987 3.494772 7.502457 40 H 5.135381 7.229815 2.524961 5.648041 6.229184 41 H 4.196339 4.568183 4.926724 10.706385 4.597904 42 H 7.135012 6.263845 8.282896 14.922186 7.144155 43 H 6.722185 6.106761 7.453148 14.707889 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749586 46 H 5.645382 6.978078 2.990737 9.638736 6.678420 47 H 6.640982 7.930861 3.470232 10.544960 7.750376 48 H 6.088564 6.954196 4.179701 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386763 8.973219 8.930556 8.920799 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478596 21 C 8.381591 6.411699 6.529577 6.146625 6.769435 22 C 9.262757 7.492114 7.596444 7.344966 7.885375 23 C 9.267955 7.684053 7.631081 7.543967 7.934399 24 C 8.384626 6.840158 6.599875 6.599409 6.872786 25 C 7.406807 5.641360 5.344400 5.237348 5.562436 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400232 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672071 37 H 8.621490 6.564189 6.821415 6.313047 7.047308 38 H 10.098400 8.352951 8.558056 8.275872 8.864002 39 H 8.636466 7.297532 6.941234 7.075229 7.214652 40 H 6.860293 5.154870 4.628419 4.613571 4.790847 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058328 43 H 5.021261 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294213 6.764965 27 C 4.872626 7.237429 6.552719 10.525254 7.368942 28 C 6.127442 8.530597 7.905708 11.859850 8.748798 29 C 6.579268 8.992416 8.554669 12.912221 9.548910 30 C 5.875055 8.223345 7.968247 12.734350 9.098614 31 C 4.533757 6.861606 6.616150 11.494364 7.770743 32 H 6.769879 7.943545 7.060154 8.909903 7.156931 33 H 5.732497 7.626433 7.224895 11.301377 8.089865 34 H 2.428736 4.179004 3.163876 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888940 7.132970 6.272425 9.759360 6.901865 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521050 8.785498 8.671496 13.629897 9.876667 44 H 3.382591 5.142261 5.011102 9.887905 6.132712 45 H 2.554875 3.925589 3.539287 8.134948 4.485696 46 H 2.767096 4.797421 4.188656 8.574375 5.084863 47 H 2.690678 4.482430 4.395247 9.434627 5.581536 48 H 3.436327 5.707079 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034266 7.925753 6.715114 27 C 8.701208 9.609093 9.364007 8.142005 7.057338 28 C 10.084491 10.992473 10.722789 9.478712 8.418520 29 C 10.848523 11.856180 11.712666 10.522985 9.381390 30 C 10.332884 11.440583 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191784 9.149177 7.886797 32 H 7.930541 8.381526 8.115134 7.353360 6.843890 33 H 9.104134 10.069945 10.132486 9.232156 8.174456 34 H 5.107202 6.002227 5.849499 4.732828 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291452 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668638 7.394880 6.411519 42 H 11.925687 12.922287 12.749784 11.539440 10.419774 43 H 11.064784 12.224682 12.326939 11.277443 10.014081 44 H 7.097173 8.255969 8.569512 7.792939 6.556471 45 H 5.425945 6.527291 6.827122 6.108566 4.918116 46 H 6.441719 7.429044 7.308091 6.150813 4.920386 47 H 6.779226 7.935568 8.090673 7.125542 5.813443 48 H 7.832419 8.935365 8.935484 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166492 3.691061 4.104809 4.099198 3.622106 34 H 3.196111 3.611471 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341453 9.145991 10.516505 11.167008 10.526906 38 H 10.057740 10.632957 12.018653 12.853046 12.391343 39 H 8.148517 8.179887 9.462098 10.598648 10.582434 40 H 5.896227 6.121884 7.460167 8.471820 8.316560 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026386 4.977361 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859560 8.747112 8.548858 5.221553 5.207273 37 H 9.149653 8.385480 9.278749 5.635449 6.817828 38 H 11.045389 9.135744 10.909083 7.025657 8.942893 39 H 9.444219 7.408443 9.509040 5.021437 8.084457 40 H 7.128771 6.481486 7.589341 2.755682 5.630272 41 H 3.369568 5.286246 4.249568 3.171777 4.523269 42 H 3.390737 7.995263 4.866339 6.933455 6.065733 43 H 2.136404 8.009648 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746286 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807125 10.090431 7.331118 5.431309 42 H 11.095783 12.250099 13.924508 11.573579 9.489895 43 H 9.732360 11.175756 13.144300 11.547116 9.237947 44 H 6.033360 7.108779 9.063409 8.308007 6.114560 45 H 4.831130 5.527597 7.345622 6.680179 4.606865 46 H 5.808384 6.877573 8.454213 6.377342 4.041405 47 H 5.372546 6.965292 8.864663 7.544038 5.156737 48 H 6.703197 8.112409 9.924597 8.087617 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556901 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189592356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000030 0.000000378 0.000000117 2 9 0.000000305 0.000000905 0.000000521 3 9 -0.000000133 0.000000590 0.000000029 4 8 -0.000000081 0.000000034 -0.000000035 5 7 0.000000538 -0.000000013 0.000000607 6 7 0.000000385 -0.000000410 0.000000151 7 7 0.000000803 -0.000000176 0.000000557 8 7 -0.000000100 -0.000000039 -0.000000089 9 7 -0.000000407 -0.000001815 -0.000000923 10 6 0.000000608 -0.000000600 0.000000580 11 6 0.000000444 -0.000000219 0.000000506 12 6 0.000000430 0.000000259 0.000000360 13 6 0.000000061 0.000000292 0.000000158 14 6 -0.000000073 0.000000475 0.000000024 15 6 -0.000000414 0.000000691 -0.000000170 16 6 -0.000000190 0.000000294 0.000000020 17 6 -0.000000044 0.000000034 -0.000000112 18 6 -0.000000130 -0.000000225 -0.000000222 19 6 -0.000000518 -0.000001449 -0.000000940 20 6 -0.000000218 -0.000000514 -0.000000443 21 6 -0.000000135 -0.000000767 -0.000000351 22 6 -0.000000178 -0.000001081 -0.000000505 23 6 -0.000000275 -0.000001216 -0.000000655 24 6 -0.000000388 -0.000000990 -0.000000594 25 6 -0.000000350 -0.000000628 -0.000000500 26 6 0.000000079 0.000000517 0.000000161 27 6 -0.000000073 0.000000456 0.000000120 28 6 -0.000000066 0.000000695 0.000000134 29 6 0.000000089 0.000000945 0.000000347 30 6 0.000000149 0.000001040 0.000000529 31 6 0.000000154 0.000000828 0.000000384 32 1 0.000000695 -0.000000780 0.000000414 33 1 0.000000675 0.000000280 0.000000701 34 1 -0.000000116 -0.000000068 -0.000000135 35 1 0.000000036 0.000000719 0.000000229 36 1 -0.000000112 -0.000000044 -0.000000096 37 1 -0.000000057 -0.000000670 -0.000000226 38 1 -0.000000168 -0.000001227 -0.000000530 39 1 -0.000000497 -0.000001066 -0.000000788 40 1 -0.000000363 -0.000000513 -0.000000498 41 1 -0.000000154 0.000000244 -0.000000054 42 1 0.000000071 0.000001130 0.000000392 43 1 0.000000269 0.000001267 0.000000619 44 1 0.000000450 0.000000326 0.000000568 45 1 0.000000329 -0.000000010 0.000000278 46 1 -0.000000461 0.000000478 -0.000000307 47 1 -0.000000466 0.000000797 -0.000000223 48 1 -0.000000373 0.000000845 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 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= -7.28D-12 DEPred=-1.07D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.62112682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 -0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 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D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.089101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045694 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765265 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596145 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808752 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820331 5.789951 10.913494 23 6 0 2.016641 5.276175 10.391301 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971344 28 6 0 1.298756 9.714397 0.656570 29 6 0 0.333103 10.497240 0.042741 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020145 6.779495 10.485424 38 1 0 0.631334 5.743142 11.980530 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514954 5.971718 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424940 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191591 6.206962 3.088518 1.350426 7 N 7.631357 5.337294 5.675142 4.507056 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016919 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271993 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527854 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583980 12.250045 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733152 10.833273 6.075908 7.048713 22 C 6.074299 9.959008 11.629710 6.963138 7.959517 23 C 6.765145 10.226127 11.210974 6.768344 8.007221 24 C 6.297210 9.317117 9.905928 5.611653 7.147288 25 C 4.981844 7.997371 8.968443 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359043 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363601 6.578011 7.298267 38 H 6.770949 10.821212 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743988 5.799728 7.475663 40 H 4.925973 7.377590 7.958783 3.626003 5.627385 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186464 47 H 3.464355 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760711 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543049 8.796590 3.732601 4.832374 7.721781 22 C 7.268860 9.520634 4.877820 3.510173 8.339916 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543358 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793939 28 C 5.494154 5.080837 6.533952 12.828817 5.644499 29 C 6.186650 5.536353 7.209795 13.920856 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197392 37 H 6.908665 9.115451 4.073366 5.635861 8.110848 38 H 8.098127 10.329707 5.836085 3.492406 9.136820 39 H 6.639075 8.699333 4.891983 3.494772 7.502372 40 H 5.135305 7.229732 2.524955 5.648040 6.229098 41 H 4.196352 4.568172 4.926722 10.706383 4.597909 42 H 7.135026 6.263850 8.282896 14.922184 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920800 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381614 6.411722 6.529590 6.146629 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267940 7.684051 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635646 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098433 8.352979 8.558073 8.275878 8.863999 39 H 8.636397 7.297497 6.941213 7.075225 7.214666 40 H 6.860222 5.154827 4.628391 4.613566 4.790864 41 H 4.034884 3.827191 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748798 29 C 6.579269 8.992418 8.554670 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224898 11.301361 8.089863 34 H 2.428735 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619066 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079502 9.034266 7.925741 6.715101 27 C 8.701219 9.609102 9.364006 8.141992 7.057325 28 C 10.084502 10.992482 10.722788 9.478700 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364846 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930556 8.381533 8.115105 7.353296 6.843829 33 H 9.104159 10.069963 10.132474 9.232117 8.174418 34 H 5.107213 6.002236 5.849498 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251594 9.044858 8.668637 7.394867 6.411504 42 H 11.925698 12.922296 12.749783 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097198 8.255989 8.569513 7.792922 6.556453 45 H 5.425971 6.527311 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125557 5.813458 48 H 7.832419 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516526 11.167029 10.526929 38 H 10.057756 10.632973 12.018669 12.853062 12.391359 39 H 8.148496 8.179865 9.462076 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149676 8.385524 9.278801 5.635469 6.817837 38 H 11.045406 9.135771 10.909117 7.025671 8.942898 39 H 9.444199 7.408348 9.508977 5.021417 8.084452 40 H 7.128749 6.481395 7.589276 2.755648 5.630265 41 H 3.369568 5.286257 4.249541 3.171777 4.523268 42 H 3.390737 7.995283 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108170 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807145 10.090446 7.331094 5.431280 42 H 11.095784 12.250121 13.924524 11.573558 9.489873 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063440 8.307976 6.114524 45 H 4.831140 5.527643 7.345653 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377361 4.041428 47 H 5.372536 6.965273 8.864650 7.544061 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566950 7.200987 6.087939 1.772104 0.000000 46 H 3.494721 6.392310 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191533060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000404 0.000000054 2 9 0.000000253 0.000000911 0.000000548 3 9 -0.000000165 0.000000605 0.000000041 4 8 -0.000000063 0.000000041 -0.000000084 5 7 0.000000404 -0.000000148 0.000000263 6 7 0.000000572 -0.000000430 0.000000519 7 7 0.000000628 -0.000000392 0.000000655 8 7 -0.000000197 -0.000000016 -0.000000255 9 7 -0.000000440 -0.000001801 -0.000000953 10 6 0.000000633 -0.000000441 0.000000279 11 6 0.000000815 0.000000224 0.000000681 12 6 0.000000246 0.000000029 0.000000367 13 6 0.000000047 0.000000302 0.000000127 14 6 -0.000000116 0.000000531 0.000000102 15 6 -0.000000331 0.000000656 -0.000000140 16 6 -0.000000031 0.000000261 -0.000000054 17 6 -0.000000158 -0.000000011 -0.000000055 18 6 -0.000000186 -0.000000150 -0.000000168 19 6 -0.000000510 -0.000001449 -0.000000934 20 6 -0.000000194 -0.000000555 -0.000000280 21 6 -0.000000142 -0.000000721 -0.000000308 22 6 -0.000000085 -0.000001105 -0.000000564 23 6 -0.000000319 -0.000001203 -0.000000624 24 6 -0.000000413 -0.000001011 -0.000000572 25 6 -0.000000267 -0.000000730 -0.000000524 26 6 0.000000042 0.000000551 0.000000268 27 6 -0.000000026 0.000000467 0.000000059 28 6 -0.000000022 0.000000657 0.000000178 29 6 0.000000051 0.000000978 0.000000357 30 6 0.000000204 0.000001037 0.000000428 31 6 0.000000183 0.000000828 0.000000428 32 1 0.000000618 -0.000000810 0.000000374 33 1 0.000000632 0.000000232 0.000000704 34 1 -0.000000095 -0.000000098 -0.000000118 35 1 -0.000000010 0.000000694 0.000000214 36 1 -0.000000045 -0.000000061 -0.000000079 37 1 -0.000000051 -0.000000603 -0.000000246 38 1 -0.000000158 -0.000001187 -0.000000524 39 1 -0.000000517 -0.000001101 -0.000000803 40 1 -0.000000409 -0.000000510 -0.000000555 41 1 -0.000000123 0.000000233 -0.000000068 42 1 0.000000069 0.000001117 0.000000409 43 1 0.000000266 0.000001255 0.000000638 44 1 0.000000434 0.000000371 0.000000487 45 1 0.000000337 -0.000000014 0.000000353 46 1 -0.000000492 0.000000475 -0.000000323 47 1 -0.000000479 0.000000816 -0.000000206 48 1 -0.000000371 0.000000873 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000530 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 0.000000040 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= 2.18D-11 DEPred=-1.09D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.19500353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.297415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965198 7.978184 6.697037 2 9 0 -1.998398 10.815029 2.790369 3 9 0 2.386547 9.352735 -0.045688 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111872 11.211067 5.092800 6 7 0 2.119615 10.938336 5.949376 7 7 0 2.690747 12.639416 4.570856 8 7 0 -0.488453 7.380318 6.491848 9 7 0 3.765256 4.201910 11.975028 10 6 0 3.039170 11.819620 5.596137 11 6 0 1.470155 12.222814 4.280618 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053782 9.196366 4.180117 14 6 0 -1.351945 8.342811 4.378000 15 6 0 -1.367095 7.117273 3.454776 16 6 0 -1.474112 7.894574 5.808750 17 6 0 -2.183378 7.277745 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981014 4.684184 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110066 6.365507 10.063859 22 6 0 0.820348 5.789986 10.913498 23 6 0 2.016637 5.276165 10.391300 24 6 0 2.266321 5.347840 9.013784 25 6 0 1.326185 5.922752 8.172831 26 6 0 0.068958 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971347 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993484 11.875811 6.102690 33 1 0 0.819199 12.621164 3.514934 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976479 4.142129 36 1 0 -2.733573 7.069896 8.959581 37 1 0 -1.020107 6.779570 10.485431 38 1 0 0.631367 5.743210 11.980539 39 1 0 3.191565 4.950822 8.609996 40 1 0 1.514918 5.971642 7.106314 41 1 0 1.959757 8.677241 2.417924 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472709 0.357952 44 1 0 -0.940705 11.088940 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485805 6.497246 3.634458 47 1 0 -2.261059 6.515245 3.636673 48 1 0 -1.369377 7.424932 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923865 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444962 3.889963 5.610905 2.849375 0.000000 6 N 5.931006 5.191585 6.206945 3.088515 1.350426 7 N 7.631346 5.337284 5.675147 4.507070 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380983 9 N 9.349677 12.700827 13.150264 9.016921 10.175155 10 C 7.212562 5.853087 6.192062 4.070753 2.082825 11 C 6.597600 4.029090 5.272006 3.817869 1.345972 12 C 4.088564 3.016211 5.832486 2.422633 1.445885 13 C 4.036731 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879225 2.439543 3.848145 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527855 4.980216 5.923935 18 C 2.543405 6.357606 8.778619 4.076001 5.343194 19 C 8.189468 11.583980 12.250046 7.982084 9.175008 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733138 10.833261 6.075895 7.048688 22 C 6.074300 9.958996 11.629700 6.963127 7.959499 23 C 6.765143 10.226127 11.210975 6.768345 8.007231 24 C 6.297208 9.317128 9.905941 5.611668 7.147328 25 C 4.981841 7.997382 8.968456 4.473599 6.123626 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649261 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948575 5.159369 30 C 6.929461 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998000 6.928158 6.837449 4.794721 3.124972 33 H 6.782677 3.424321 5.081067 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291907 6.230519 3.357059 4.115882 36 H 2.449029 7.254356 10.607632 6.044062 6.847535 37 H 4.424023 8.743910 11.363579 6.577987 7.298216 38 H 6.770951 10.821194 12.678307 7.984207 8.807343 39 H 7.122504 9.756675 9.744012 5.799754 7.475725 40 H 4.925968 7.377612 7.958810 3.626041 5.627455 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371083 2.555354 4.509793 5.768628 5.449570 44 H 4.153621 2.315877 6.154668 3.361514 2.072641 45 H 3.494978 3.844206 6.773014 2.723600 2.043562 46 H 4.209509 4.652276 5.472448 2.627841 5.186467 47 H 3.464366 4.390144 6.573536 3.944377 5.962190 48 H 4.611220 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438605 0.000000 9 N 9.186733 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962277 0.000000 11 C 2.203732 1.321983 5.672341 11.349288 2.086854 12 C 2.433713 3.603048 3.376434 10.050675 3.472779 13 C 3.299756 4.420375 2.971712 10.014504 4.295687 14 C 4.610607 5.902657 2.477976 10.052246 5.731836 15 C 5.742882 6.943038 3.172541 10.365089 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028374 8.039314 2.306679 7.760709 7.344403 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252539 10.400558 6.487082 1.163107 9.112927 20 C 5.632515 7.872641 2.462875 5.393381 6.856322 21 C 6.543028 8.796566 3.732597 4.832374 7.721760 22 C 7.268845 9.520619 4.877818 3.510173 8.339903 23 C 7.197324 9.410072 5.090055 2.592275 8.176550 24 C 6.376972 8.549084 4.252048 3.511257 7.359453 25 C 5.543408 7.742728 2.871082 4.833949 6.659334 26 C 4.030767 4.384342 4.428572 11.349543 4.665394 27 C 4.406732 4.500224 5.184424 11.515258 4.793930 28 C 5.494138 5.080838 6.533952 12.828818 5.644486 29 C 6.186636 5.536349 7.209795 13.920857 6.317564 30 C 5.925629 5.438104 6.691542 13.794184 6.220027 31 C 4.916577 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665672 1.081882 33 H 3.232569 2.148952 6.167531 12.293750 3.146768 34 H 3.251704 5.040941 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897797 8.927694 3.350617 7.717062 8.197390 37 H 6.908617 9.115395 4.073359 5.635861 8.110797 38 H 8.098095 10.329671 5.836081 3.492405 9.136786 39 H 6.639149 8.699423 4.891987 3.494772 7.502464 40 H 5.135388 7.229822 2.524962 5.648040 6.229191 41 H 4.196338 4.568183 4.926724 10.706384 4.597903 42 H 7.135011 6.263845 8.282895 14.922185 7.144154 43 H 6.722185 6.106761 7.453147 14.707889 6.988171 44 H 3.261298 3.957244 4.088087 10.981603 4.117854 45 H 2.521034 4.186617 2.766223 9.226174 3.749586 46 H 5.645382 6.978078 2.990737 9.638735 6.678420 47 H 6.640982 7.930861 3.470232 10.544959 7.750376 48 H 6.088564 6.954196 4.179701 11.327546 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389967 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899030 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213429 4.789382 4.818320 3.915602 4.672962 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386764 8.973219 8.930556 8.920798 9.263584 20 C 7.394475 5.368946 5.284207 4.933880 5.478596 21 C 8.381588 6.411697 6.529575 6.146625 6.769436 22 C 9.262754 7.492112 7.596443 7.344965 7.885375 23 C 9.267956 7.684053 7.631081 7.543967 7.934399 24 C 8.384629 6.840160 6.599876 6.599409 6.872785 25 C 7.406810 5.641363 5.344401 5.237348 5.562435 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744898 3.587159 2.534395 3.622875 3.664789 28 C 4.410804 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641396 33 H 1.081064 2.859773 3.596361 4.874736 5.922527 34 H 4.400232 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131211 5.747412 5.877621 4.951777 5.672071 37 H 8.621485 6.564186 6.821412 6.313046 7.047308 38 H 10.098397 8.352948 8.558054 8.275872 8.864002 39 H 8.636471 7.297535 6.941236 7.075229 7.214651 40 H 6.860299 5.154875 4.628422 4.613571 4.790845 41 H 4.034901 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058328 43 H 5.021261 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787407 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611285 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912221 9.548909 30 C 5.875055 8.223344 7.968247 12.734350 9.098613 31 C 4.533757 6.861605 6.616150 11.494364 7.770743 32 H 6.769879 7.943545 7.060154 8.909904 7.156931 33 H 5.732497 7.626432 7.224895 11.301377 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888940 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521050 8.785498 8.671496 13.629896 9.876667 44 H 3.382591 5.142260 5.011102 9.887905 6.132712 45 H 2.554874 3.925588 3.539286 8.134948 4.485696 46 H 2.767096 4.797421 4.188656 8.574373 5.084863 47 H 2.690678 4.482431 4.395247 9.434626 5.581536 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402786 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079491 9.034266 7.925754 6.715115 27 C 8.701206 9.609092 9.364006 8.142006 7.057339 28 C 10.084490 10.992471 10.722788 9.478713 8.418521 29 C 10.848521 11.856179 11.712666 10.522986 9.381391 30 C 10.332883 11.440582 11.459996 10.364858 9.134192 31 C 8.979191 10.110780 10.191783 9.149178 7.886798 32 H 7.930539 8.381523 8.115136 7.353365 6.843894 33 H 9.104131 10.069943 10.132486 9.232159 8.174459 34 H 5.107201 6.002226 5.849499 4.732829 3.539566 35 H 6.804348 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874284 3.395077 2.142937 1.084191 41 H 8.251583 9.044848 8.668638 7.394881 6.411520 42 H 11.925686 12.922285 12.749783 11.539441 10.419775 43 H 11.064783 12.224681 12.326939 11.277444 10.014081 44 H 7.097171 8.255968 8.569512 7.792941 6.556473 45 H 5.425943 6.527289 6.827122 6.108568 4.918119 46 H 6.441719 7.429043 7.308090 6.150812 4.920385 47 H 6.779227 7.935569 8.090673 7.125541 5.813441 48 H 7.832419 8.935364 8.935483 7.822515 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166493 3.691062 4.104810 4.099199 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341451 9.145988 10.516503 11.167005 10.526904 38 H 10.057738 10.632955 12.018651 12.853044 12.391341 39 H 8.148519 8.179889 9.462100 10.598650 10.582436 40 H 5.896229 6.121887 7.460169 8.471822 8.316562 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717421 6.141687 5.436735 46 H 3.324165 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117919 4.162705 0.000000 34 H 4.435405 5.026387 4.977362 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859560 8.747111 8.548857 5.221553 5.207273 37 H 9.149651 8.385475 9.278744 5.635447 6.817828 38 H 11.045388 9.135740 10.909079 7.025656 8.942893 39 H 9.444221 7.408451 9.509045 5.021439 8.084458 40 H 7.128773 6.481494 7.589346 2.755686 5.630272 41 H 3.369568 5.286246 4.249569 3.171777 4.523269 42 H 3.390737 7.995262 4.866340 6.933455 6.065733 43 H 2.136404 8.009648 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679639 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262563 2.649825 3.062937 47 H 4.427274 8.598617 6.839961 3.879413 2.513093 48 H 3.063720 7.888856 5.746286 3.745141 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312677 0.000000 38 H 4.712654 2.456981 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807123 10.090429 7.331120 5.431312 42 H 11.095782 12.250097 13.924506 11.573580 9.489897 43 H 9.732360 11.175754 13.144299 11.547118 9.237948 44 H 6.033358 7.108775 9.063407 8.308010 6.114564 45 H 4.831129 5.527593 7.345620 6.680182 4.606869 46 H 5.808385 6.877574 8.454213 6.377340 4.041403 47 H 5.372547 6.965294 8.864664 7.544036 5.156734 48 H 6.703198 8.112410 9.924597 8.087616 5.702766 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494726 6.392315 6.055868 4.767122 4.408841 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189877407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000030 0.000000377 0.000000123 2 9 0.000000311 0.000000903 0.000000519 3 9 -0.000000129 0.000000589 0.000000028 4 8 -0.000000086 0.000000029 -0.000000021 5 7 0.000000546 -0.000000002 0.000000624 6 7 0.000000380 -0.000000415 0.000000140 7 7 0.000000805 -0.000000168 0.000000550 8 7 -0.000000089 -0.000000048 -0.000000067 9 7 -0.000000409 -0.000001813 -0.000000925 10 6 0.000000603 -0.000000608 0.000000593 11 6 0.000000424 -0.000000238 0.000000493 12 6 0.000000442 0.000000268 0.000000359 13 6 0.000000068 0.000000291 0.000000159 14 6 -0.000000066 0.000000471 0.000000023 15 6 -0.000000423 0.000000695 -0.000000176 16 6 -0.000000210 0.000000302 0.000000026 17 6 -0.000000024 0.000000034 -0.000000125 18 6 -0.000000127 -0.000000237 -0.000000204 19 6 -0.000000424 -0.000001507 -0.000000855 20 6 -0.000000230 -0.000000505 -0.000000461 21 6 -0.000000160 -0.000000754 -0.000000369 22 6 -0.000000265 -0.000001041 -0.000000481 23 6 -0.000000266 -0.000001222 -0.000000648 24 6 -0.000000384 -0.000000978 -0.000000690 25 6 -0.000000369 -0.000000612 -0.000000524 26 6 0.000000081 0.000000516 0.000000146 27 6 -0.000000073 0.000000455 0.000000120 28 6 -0.000000071 0.000000698 0.000000134 29 6 0.000000091 0.000000943 0.000000344 30 6 0.000000146 0.000001040 0.000000537 31 6 0.000000150 0.000000830 0.000000379 32 1 0.000000698 -0.000000780 0.000000417 33 1 0.000000679 0.000000283 0.000000703 34 1 -0.000000120 -0.000000062 -0.000000142 35 1 0.000000042 0.000000723 0.000000228 36 1 -0.000000112 -0.000000043 -0.000000100 37 1 -0.000000049 -0.000000677 -0.000000231 38 1 -0.000000171 -0.000001231 -0.000000514 39 1 -0.000000482 -0.000001070 -0.000000792 40 1 -0.000000363 -0.000000513 -0.000000485 41 1 -0.000000159 0.000000246 -0.000000054 42 1 0.000000071 0.000001131 0.000000390 43 1 0.000000268 0.000001269 0.000000618 44 1 0.000000453 0.000000323 0.000000573 45 1 0.000000329 -0.000000007 0.000000277 46 1 -0.000000457 0.000000478 -0.000000306 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000373 0.000000841 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 0.000000039 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= -3.32D-11 DEPred=-1.30D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.21273055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 -0.00000 0.00000 -0.00000 -0.00000 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.334303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092801 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491851 9 7 0 3.765265 4.201928 11.975031 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222794 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789951 10.913494 23 6 0 2.016641 5.276175 10.391301 24 6 0 2.266345 5.347890 9.013791 25 6 0 1.326205 5.922798 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785515 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102705 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020145 6.779493 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455428 10.811356 -0.987686 43 1 0 -1.573381 11.472713 0.357952 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191591 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675142 4.507056 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150263 9.016919 10.175141 10 C 7.212566 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271993 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250045 7.982082 9.174995 20 C 3.983144 7.641963 9.476518 4.753336 6.055169 21 C 4.699786 8.733153 10.833273 6.075909 7.048714 22 C 6.074299 9.959008 11.629710 6.963139 7.959517 23 C 6.765145 10.226127 11.210975 6.768344 8.007220 24 C 6.297210 9.317117 9.905928 5.611653 7.147288 25 C 4.981844 7.997371 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928167 6.837469 4.794719 3.124972 33 H 6.782696 3.424330 5.081037 4.308427 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044064 6.847544 37 H 4.424021 8.743936 11.363601 6.578012 7.298268 38 H 6.770949 10.821212 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743988 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186464 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252519 10.400530 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543050 8.796590 3.732601 4.832374 7.721781 22 C 7.268860 9.520634 4.877820 3.510173 8.339916 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543357 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500218 5.184423 11.515257 4.793939 28 C 5.494154 5.080837 6.533952 12.828817 5.644499 29 C 6.186651 5.536353 7.209795 13.920856 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073366 5.635860 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136820 39 H 6.639074 8.699332 4.891983 3.494772 7.502371 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196352 4.568172 4.926723 10.706383 4.597910 42 H 7.135027 6.263850 8.282896 14.922184 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226172 3.749583 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394469 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267940 7.684051 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872796 25 C 7.406763 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744885 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424465 4.635646 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214666 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034884 3.827191 2.725648 3.862785 3.817918 42 H 5.547684 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080636 4.701049 5.099616 5.348147 44 H 2.720720 1.091175 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711357 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525252 7.368942 28 C 6.127442 8.530598 7.905709 11.859848 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909868 7.156913 33 H 5.732499 7.626447 7.224898 11.301361 8.089863 34 H 2.428735 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629895 9.876669 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034266 7.925741 6.715101 27 C 8.701219 9.609103 9.364006 8.141992 7.057325 28 C 10.084502 10.992482 10.722788 9.478700 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381378 30 C 10.332896 11.440593 11.459996 10.364846 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930556 8.381533 8.115105 7.353295 6.843829 33 H 9.104160 10.069963 10.132474 9.232116 8.174417 34 H 5.107213 6.002236 5.849498 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394867 6.411504 42 H 11.925698 12.922296 12.749783 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097198 8.255990 8.569513 7.792922 6.556453 45 H 5.425971 6.527312 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220859 33 H 3.166477 3.691037 4.104784 4.099180 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058815 4.105754 36 H 7.302287 8.313671 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516527 11.167030 10.526929 38 H 10.057756 10.632973 12.018669 12.853063 12.391359 39 H 8.148495 8.179865 9.462076 10.598627 10.582414 40 H 5.896201 6.121857 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437919 5.221186 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747108 8.548876 5.221554 5.207273 37 H 9.149677 8.385525 9.278802 5.635469 6.817837 38 H 11.045406 9.135772 10.909118 7.025671 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249540 3.171777 4.523268 42 H 3.390737 7.995283 4.866322 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108170 4.599314 3.788109 2.557235 3.021667 46 H 4.247581 7.421936 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331094 5.431280 42 H 11.095784 12.250121 13.924524 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033374 7.108824 9.063440 8.307975 6.114523 45 H 4.831140 5.527643 7.345654 6.680145 4.606822 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535137 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191664541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3642 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000067 0.000000419 0.000000030 2 9 0.000000253 0.000000913 0.000000546 3 9 -0.000000164 0.000000603 0.000000036 4 8 -0.000000080 0.000000049 -0.000000091 5 7 0.000000511 -0.000000087 0.000000240 6 7 0.000000526 -0.000000394 0.000000480 7 7 0.000000595 -0.000000299 0.000000529 8 7 -0.000000242 -0.000000028 -0.000000178 9 7 -0.000000476 -0.000001781 -0.000000985 10 6 0.000000621 -0.000000584 0.000000413 11 6 0.000000727 0.000000155 0.000000713 12 6 0.000000256 0.000000035 0.000000373 13 6 0.000000061 0.000000331 0.000000117 14 6 -0.000000118 0.000000536 0.000000084 15 6 -0.000000318 0.000000647 -0.000000141 16 6 0.000000012 0.000000243 -0.000000039 17 6 -0.000000097 -0.000000031 -0.000000048 18 6 -0.000000133 -0.000000145 -0.000000222 19 6 -0.000000325 -0.000001562 -0.000000766 20 6 -0.000000214 -0.000000547 -0.000000287 21 6 -0.000000125 -0.000000722 -0.000000367 22 6 -0.000000188 -0.000001061 -0.000000537 23 6 -0.000000409 -0.000001145 -0.000000702 24 6 -0.000000416 -0.000000988 -0.000000698 25 6 -0.000000310 -0.000000716 -0.000000494 26 6 0.000000046 0.000000544 0.000000279 27 6 -0.000000049 0.000000472 0.000000079 28 6 -0.000000009 0.000000644 0.000000188 29 6 0.000000048 0.000000985 0.000000345 30 6 0.000000193 0.000001043 0.000000428 31 6 0.000000200 0.000000810 0.000000448 32 1 0.000000653 -0.000000790 0.000000379 33 1 0.000000663 0.000000225 0.000000718 34 1 -0.000000088 -0.000000101 -0.000000119 35 1 -0.000000019 0.000000692 0.000000215 36 1 -0.000000056 -0.000000064 -0.000000069 37 1 -0.000000055 -0.000000620 -0.000000239 38 1 -0.000000152 -0.000001212 -0.000000505 39 1 -0.000000488 -0.000001098 -0.000000788 40 1 -0.000000397 -0.000000500 -0.000000541 41 1 -0.000000122 0.000000233 -0.000000074 42 1 0.000000070 0.000001117 0.000000406 43 1 0.000000266 0.000001256 0.000000638 44 1 0.000000434 0.000000368 0.000000487 45 1 0.000000336 -0.000000013 0.000000340 46 1 -0.000000500 0.000000479 -0.000000324 47 1 -0.000000485 0.000000814 -0.000000203 48 1 -0.000000372 0.000000875 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000529 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 0.000000025 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= 2.86D-11 DEPred=-1.33D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.00329190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 -0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.774075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352728 -0.045691 4 8 0 1.084107 8.429513 4.475449 5 7 0 1.111876 11.211065 5.092799 6 7 0 2.119617 10.938335 5.949378 7 7 0 2.690757 12.639406 4.570852 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765259 4.201916 11.975030 10 6 0 3.039175 11.819614 5.596137 11 6 0 1.470165 12.222807 4.280613 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342814 4.378002 15 6 0 -1.367100 7.117276 3.454777 16 6 0 -1.474113 7.894577 5.808751 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684188 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110076 6.365487 10.063858 22 6 0 0.820339 5.789967 10.913496 23 6 0 2.016638 5.276169 10.391301 24 6 0 2.266332 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993489 11.875804 6.102692 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211278 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020126 6.779532 10.485428 38 1 0 0.631349 5.743174 11.980535 39 1 0 3.191584 4.950863 8.610003 40 1 0 1.514936 5.971680 7.106320 41 1 0 1.959753 8.677237 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573380 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832315 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485810 6.497249 3.634457 47 1 0 -2.261065 6.515249 3.636676 48 1 0 -1.369384 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610907 2.849373 0.000000 6 N 5.931009 5.191587 6.206952 3.088517 1.350426 7 N 7.631352 5.337286 5.675145 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212566 5.853089 6.192066 4.070752 2.082825 11 C 6.597607 4.029091 5.272002 3.817864 1.345972 12 C 4.088570 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778619 4.076002 5.343196 19 C 8.189468 11.583980 12.250046 7.982084 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075902 7.048703 22 C 6.074299 9.959002 11.629705 6.963133 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297209 9.317123 9.905935 5.611661 7.147311 25 C 4.981842 7.997377 8.968450 4.473590 6.123608 26 C 5.266992 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948575 5.159371 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928160 6.837456 4.794721 3.124972 33 H 6.782685 3.424322 5.081057 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743923 11.363590 6.578000 7.298244 38 H 6.770950 10.821203 12.678316 7.984217 8.807363 39 H 7.122506 9.756665 9.744000 5.799741 7.475696 40 H 4.925970 7.377601 7.958796 3.626022 5.627422 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371085 2.555354 4.509793 5.768628 5.449572 44 H 4.153628 2.315877 6.154668 3.361514 2.072641 45 H 3.494984 3.844205 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472445 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186727 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962269 0.000000 11 C 2.203732 1.321983 5.672338 11.349282 2.086854 12 C 2.433712 3.603048 3.376434 10.050674 3.472778 13 C 3.299758 4.420373 2.971711 10.014504 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039319 2.306679 7.760709 7.344406 18 C 5.242644 7.370882 1.378628 6.862795 6.549242 19 C 8.252534 10.400550 6.487083 1.163107 9.112919 20 C 5.632514 7.872639 2.462875 5.393382 6.856319 21 C 6.543043 8.796582 3.732599 4.832374 7.721776 22 C 7.268857 9.520631 4.877819 3.510173 8.339915 23 C 7.197320 9.410066 5.090055 2.592275 8.176543 24 C 6.376950 8.549059 4.252047 3.511258 7.359427 25 C 5.543386 7.742704 2.871081 4.833950 6.659309 26 C 4.030771 4.384340 4.428572 11.349543 4.665396 27 C 4.406737 4.500221 5.184423 11.515258 4.793933 28 C 5.494144 5.080837 6.533952 12.828818 5.644491 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220031 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293745 3.146768 34 H 3.251703 5.040935 1.913832 8.166090 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717064 8.197394 37 H 6.908645 9.115426 4.073363 5.635861 8.110827 38 H 8.098116 10.329694 5.836083 3.492406 9.136809 39 H 6.639115 8.699383 4.891985 3.494772 7.502423 40 H 5.135349 7.229780 2.524958 5.648040 6.229148 41 H 4.196344 4.568179 4.926723 10.706384 4.597906 42 H 7.135016 6.263845 8.282896 14.922185 7.144159 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088088 10.981602 4.117854 45 H 2.521033 4.186617 2.766222 9.226173 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386759 8.973218 8.930556 8.920799 9.263586 20 C 7.394475 5.368948 5.284207 4.933881 5.478597 21 C 8.381604 6.411710 6.529583 6.146627 6.769434 22 C 9.262767 7.492123 7.596449 7.344967 7.885374 23 C 9.267952 7.684053 7.631082 7.543968 7.934401 24 C 8.384609 6.840149 6.599870 6.599408 6.872790 25 C 7.406790 5.641350 5.344394 5.237346 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747417 5.877623 4.951777 5.672068 37 H 8.621515 6.564209 6.821426 6.313051 7.047305 38 H 10.098418 8.352964 8.558064 8.275875 8.864000 39 H 8.636438 7.297516 6.941224 7.075227 7.214658 40 H 6.860263 5.154851 4.628406 4.613568 4.790854 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294213 6.764966 27 C 4.872626 7.237429 6.552720 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912221 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909894 7.156928 33 H 5.732498 7.626439 7.224897 11.301373 8.089865 34 H 2.428736 4.179005 3.163877 7.102971 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929497 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887905 6.132714 45 H 2.554875 3.925594 3.539289 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395245 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034267 7.925748 6.715108 27 C 8.701213 9.609097 9.364007 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478707 8.418514 29 C 10.848528 11.856185 11.712666 10.522980 9.381385 30 C 10.332890 11.440588 11.459996 10.364852 9.134186 31 C 8.979198 10.110786 10.191784 9.149173 7.886792 32 H 7.930554 8.381535 8.115128 7.353336 6.843867 33 H 9.104147 10.069955 10.132483 9.232141 8.174440 34 H 5.107208 6.002231 5.849499 4.732822 3.539558 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668638 7.394874 6.411512 42 H 11.925692 12.922291 12.749784 11.539435 10.419769 43 H 11.064790 12.224687 12.326940 11.277439 10.014076 44 H 7.097184 8.255978 8.569512 7.792931 6.556462 45 H 5.425957 6.527301 6.827122 6.108557 4.918106 46 H 6.441717 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935565 8.090675 7.125548 5.813449 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625554 6.449298 7.212615 7.220847 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341463 9.146000 10.516515 11.167018 10.526916 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148507 8.179877 9.462088 10.598639 10.582425 40 H 5.896215 6.121872 7.460156 8.471809 8.316550 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653794 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192119 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026384 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859562 8.747114 8.548866 5.221554 5.207273 37 H 9.149664 8.385506 9.278773 5.635459 6.817832 38 H 11.045397 9.135763 10.909100 7.025664 8.942895 39 H 9.444210 7.408405 9.509014 5.021428 8.084455 40 H 7.128761 6.481448 7.589313 2.755667 5.630269 41 H 3.369568 5.286250 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124306 6.557336 4.577999 44 H 2.810310 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247583 7.421938 6.262556 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090438 7.331107 5.431296 42 H 11.095783 12.250109 13.924515 11.573569 9.489885 43 H 9.732362 11.175767 13.144308 11.547108 9.237937 44 H 6.033365 7.108799 9.063423 8.307992 6.114543 45 H 4.831135 5.527618 7.345637 6.680164 4.606845 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190074937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2971 2793. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000041 0.000000385 0.000000098 2 9 0.000000290 0.000000906 0.000000540 3 9 -0.000000148 0.000000596 0.000000035 4 8 -0.000000063 0.000000027 -0.000000045 5 7 0.000000460 -0.000000046 0.000000488 6 7 0.000000487 -0.000000420 0.000000277 7 7 0.000000725 -0.000000257 0.000000586 8 7 -0.000000135 -0.000000029 -0.000000119 9 7 -0.000000467 -0.000001777 -0.000000978 10 6 0.000000608 -0.000000546 0.000000503 11 6 0.000000612 -0.000000073 0.000000553 12 6 0.000000347 0.000000168 0.000000366 13 6 0.000000060 0.000000300 0.000000152 14 6 -0.000000078 0.000000503 0.000000046 15 6 -0.000000385 0.000000676 -0.000000165 16 6 -0.000000114 0.000000278 0.000000009 17 6 -0.000000066 0.000000011 -0.000000086 18 6 -0.000000142 -0.000000207 -0.000000218 19 6 -0.000000245 -0.000001616 -0.000000693 20 6 -0.000000220 -0.000000530 -0.000000383 21 6 -0.000000161 -0.000000741 -0.000000400 22 6 -0.000000324 -0.000001019 -0.000000472 23 6 -0.000000367 -0.000001164 -0.000000715 24 6 -0.000000371 -0.000000972 -0.000000778 25 6 -0.000000376 -0.000000624 -0.000000519 26 6 0.000000049 0.000000533 0.000000196 27 6 -0.000000047 0.000000459 0.000000088 28 6 -0.000000049 0.000000682 0.000000148 29 6 0.000000073 0.000000957 0.000000352 30 6 0.000000176 0.000001038 0.000000488 31 6 0.000000162 0.000000826 0.000000396 32 1 0.000000665 -0.000000788 0.000000400 33 1 0.000000654 0.000000261 0.000000690 34 1 -0.000000120 -0.000000073 -0.000000123 35 1 0.000000018 0.000000717 0.000000220 36 1 -0.000000086 -0.000000046 -0.000000102 37 1 -0.000000043 -0.000000667 -0.000000231 38 1 -0.000000155 -0.000001236 -0.000000492 39 1 -0.000000462 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000507 -0.000000500 41 1 -0.000000145 0.000000242 -0.000000060 42 1 0.000000071 0.000001125 0.000000398 43 1 0.000000268 0.000001263 0.000000628 44 1 0.000000438 0.000000349 0.000000535 45 1 0.000000335 -0.000000015 0.000000302 46 1 -0.000000471 0.000000478 -0.000000312 47 1 -0.000000472 0.000000804 -0.000000216 48 1 -0.000000372 0.000000855 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 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 0.000000029 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= -3.23D-11 DEPred=-3.77D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.81699811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.547325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697039 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045696 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690777 12.639387 4.570847 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975031 10 6 0 3.039184 11.819601 5.596142 11 6 0 1.470184 12.222792 4.280604 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365457 10.063854 22 6 0 0.820325 5.789940 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266350 5.347902 9.013793 25 6 0 1.326210 5.922809 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656569 29 6 0 0.333102 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102702 33 1 0 0.819238 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020155 6.779474 10.485422 38 1 0 0.631324 5.743122 11.980528 39 1 0 3.191614 4.950928 8.610011 40 1 0 1.514963 5.971738 7.106328 41 1 0 1.959747 8.677231 2.417918 42 1 0 0.455426 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832313 45 1 0 -0.255088 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191591 6.206965 3.088520 1.350426 7 N 7.631361 5.337293 5.675141 4.507055 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150264 9.016920 10.175141 10 C 7.212570 5.853095 6.192076 4.070749 2.082825 11 C 6.597618 4.029097 5.271991 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036737 2.886694 4.882324 1.403596 2.500151 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833276 6.075913 7.048723 22 C 6.074299 9.959011 11.629713 6.963142 7.959525 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297211 9.317114 9.905925 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928167 6.837471 4.794720 3.124972 33 H 6.782700 3.424328 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044065 6.847548 37 H 4.424021 8.743943 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807390 39 H 7.122508 9.756650 9.743982 5.799721 7.475649 40 H 4.925974 7.377583 7.958776 3.625993 5.627369 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371089 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315877 6.154666 3.361514 2.072641 45 H 3.494992 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573533 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028377 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549237 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632507 7.872632 2.462875 5.393383 6.856310 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339926 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376914 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349542 4.665401 27 C 4.406748 4.500217 5.184423 11.515257 4.793940 28 C 5.494156 5.080835 6.533952 12.828817 5.644500 29 C 6.186652 5.536352 7.209795 13.920857 6.317579 30 C 5.925642 5.438111 6.691542 13.794184 6.220040 31 C 4.916587 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897802 8.927708 3.350617 7.717067 8.197397 37 H 6.908683 9.115470 4.073368 5.635860 8.110868 38 H 8.098142 10.329723 5.836086 3.492406 9.136836 39 H 6.639059 8.699315 4.891982 3.494773 7.502354 40 H 5.135287 7.229712 2.524953 5.648040 6.229078 41 H 4.196354 4.568171 4.926723 10.706383 4.597910 42 H 7.135028 6.263849 8.282896 14.922185 7.144170 43 H 6.722196 6.106771 7.453148 14.707888 6.988184 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672956 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920800 9.263591 20 C 7.394471 5.368950 5.284208 4.933881 5.478598 21 C 8.381625 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885373 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344382 5.237344 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376789 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127810 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951776 5.672064 37 H 8.621559 6.564244 6.821446 6.313058 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636382 7.297487 6.941207 7.075223 7.214670 40 H 6.860204 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021265 5.080635 4.701049 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943545 7.060145 8.909869 7.156915 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888938 7.132970 6.272425 9.759359 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011112 9.887905 6.132719 45 H 2.554876 3.925602 3.539294 8.134947 4.485701 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701223 9.609106 9.364006 8.141989 7.057321 28 C 10.084506 10.992485 10.722788 9.478697 8.418504 29 C 10.848538 11.856193 11.712666 10.522971 9.381375 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930568 8.381544 8.115106 7.353285 6.843819 33 H 9.104169 10.069971 10.132474 9.232109 8.174409 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668637 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255995 8.569513 7.792917 6.556447 45 H 5.425979 6.527318 6.827123 6.108541 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449312 7.212629 7.220859 33 H 3.166474 3.691033 4.104780 4.099177 3.622095 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219313 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391365 39 H 8.148490 8.179859 9.462071 10.598622 10.582409 40 H 5.896194 6.121850 7.460135 8.471790 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435405 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781308 3.478077 0.000000 36 H 7.859565 8.747114 8.548880 5.221555 5.207273 37 H 9.149683 8.385544 9.278818 5.635475 6.817840 38 H 11.045411 9.135789 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755638 5.630263 41 H 3.369568 5.286259 4.249537 3.171777 4.523268 42 H 3.390737 7.995284 4.866319 6.933455 6.065734 43 H 2.136404 8.009664 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108170 4.599314 3.788109 2.557234 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331088 5.431272 42 H 11.095784 12.250127 13.924529 11.573553 9.489867 43 H 9.732365 11.175786 13.144322 11.547092 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114513 45 H 4.831144 5.527657 7.345663 6.680136 4.606809 46 H 5.808379 6.877565 8.454208 6.377365 4.041434 47 H 5.372533 6.965267 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991545 4.535137 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191037431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000077 0.000000411 0.000000052 2 9 0.000000254 0.000000912 0.000000544 3 9 -0.000000158 0.000000602 0.000000032 4 8 -0.000000068 0.000000043 -0.000000088 5 7 0.000000486 -0.000000176 0.000000344 6 7 0.000000473 -0.000000365 0.000000372 7 7 0.000000737 -0.000000301 0.000000631 8 7 -0.000000241 -0.000000003 -0.000000233 9 7 -0.000000480 -0.000001774 -0.000000989 10 6 0.000000631 -0.000000525 0.000000380 11 6 0.000000659 0.000000092 0.000000704 12 6 0.000000293 0.000000101 0.000000384 13 6 0.000000039 0.000000328 0.000000122 14 6 -0.000000120 0.000000542 0.000000084 15 6 -0.000000326 0.000000647 -0.000000142 16 6 0.000000064 0.000000216 0.000000001 17 6 -0.000000144 -0.000000018 -0.000000041 18 6 -0.000000153 -0.000000133 -0.000000263 19 6 -0.000000392 -0.000001525 -0.000000825 20 6 -0.000000191 -0.000000561 -0.000000268 21 6 -0.000000144 -0.000000721 -0.000000347 22 6 -0.000000135 -0.000001089 -0.000000543 23 6 -0.000000373 -0.000001167 -0.000000676 24 6 -0.000000407 -0.000000998 -0.000000632 25 6 -0.000000296 -0.000000712 -0.000000519 26 6 0.000000041 0.000000548 0.000000261 27 6 -0.000000053 0.000000473 0.000000084 28 6 -0.000000014 0.000000647 0.000000196 29 6 0.000000045 0.000000986 0.000000348 30 6 0.000000195 0.000001040 0.000000435 31 6 0.000000210 0.000000803 0.000000446 32 1 0.000000645 -0.000000794 0.000000378 33 1 0.000000627 0.000000249 0.000000676 34 1 -0.000000092 -0.000000100 -0.000000119 35 1 -0.000000016 0.000000691 0.000000214 36 1 -0.000000051 -0.000000060 -0.000000077 37 1 -0.000000052 -0.000000617 -0.000000239 38 1 -0.000000153 -0.000001205 -0.000000509 39 1 -0.000000497 -0.000001099 -0.000000791 40 1 -0.000000401 -0.000000505 -0.000000538 41 1 -0.000000123 0.000000234 -0.000000074 42 1 0.000000071 0.000001118 0.000000403 43 1 0.000000265 0.000001257 0.000000636 44 1 0.000000436 0.000000359 0.000000490 45 1 0.000000339 -0.000000012 0.000000320 46 1 -0.000000496 0.000000477 -0.000000323 47 1 -0.000000483 0.000000813 -0.000000205 48 1 -0.000000372 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000528 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 0.000000024 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.46D-12 DEPred=-7.55D-12 R=-7.23D-01 Trust test=-7.23D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.13472158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 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0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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0.00000 0.00000 3.14030 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.620031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815034 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690763 12.639401 4.570852 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596139 11 6 0 1.470170 12.222803 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647073 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656571 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785514 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102694 33 1 0 0.819218 12.621153 3.514923 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142133 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631344 5.743163 11.980533 39 1 0 3.191592 4.950879 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455430 10.811357 -0.987684 43 1 0 -1.573380 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255089 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634456 47 1 0 -2.261067 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849372 0.000000 6 N 5.931010 5.191588 6.206954 3.088517 1.350426 7 N 7.631355 5.337288 5.675145 4.507063 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380979 9 N 9.349677 12.700827 13.150264 9.016920 10.175148 10 C 7.212568 5.853090 6.192068 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817861 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778619 4.076002 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629707 6.963135 7.959513 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997374 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649261 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948575 5.159372 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998005 6.928162 6.837459 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847543 37 H 4.424022 8.743927 11.363594 6.578004 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743996 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371086 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154667 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962261 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711595 6.433658 1.304840 8.894367 5.985055 17 C 6.028377 8.039320 2.306679 7.760710 7.344407 18 C 5.242643 7.370881 1.378628 6.862795 6.549240 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543046 8.796585 3.732600 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339916 23 C 7.197315 9.410060 5.090055 2.592275 8.176537 24 C 6.376940 8.549047 4.252046 3.511258 7.359415 25 C 5.543376 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384341 4.428572 11.349542 4.665397 27 C 4.406739 4.500221 5.184423 11.515257 4.793934 28 C 5.494146 5.080837 6.533952 12.828817 5.644493 29 C 6.186643 5.536351 7.209795 13.920857 6.317571 30 C 5.925635 5.438107 6.691542 13.794184 6.220033 31 C 4.916582 4.881695 5.366661 12.575043 5.443482 32 H 2.100892 2.150984 6.359919 9.665652 1.081882 33 H 3.232569 2.148952 6.167528 12.293740 3.146768 34 H 3.251702 5.040932 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908653 9.115435 4.073364 5.635861 8.110836 38 H 8.098121 10.329699 5.836084 3.492406 9.136814 39 H 6.639100 8.699365 4.891984 3.494772 7.502405 40 H 5.135333 7.229763 2.524957 5.648040 6.229130 41 H 4.196346 4.568178 4.926723 10.706384 4.597906 42 H 7.135019 6.263847 8.282895 14.922185 7.144162 43 H 6.722190 6.106766 7.453148 14.707888 6.988177 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990740 9.638742 6.678419 47 H 6.640982 7.930858 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973217 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641346 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714873 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636424 7.297509 6.941220 7.075226 7.214662 40 H 6.860248 5.154842 4.628401 4.613567 4.790858 41 H 4.034893 3.827192 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084846 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552720 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748798 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060150 8.909886 7.156924 33 H 5.732498 7.626442 7.224898 11.301369 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134947 4.485698 46 H 2.767097 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992479 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712666 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134184 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930556 8.381535 8.115120 7.353322 6.843854 33 H 9.104151 10.069957 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539433 10.419767 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255982 8.569512 7.792927 6.556459 45 H 5.425962 6.527304 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635149 5.625556 6.449301 7.212618 7.220850 33 H 3.166485 3.691049 4.104797 4.099189 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341468 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179873 9.462084 10.598635 10.582421 40 H 5.896210 6.121867 7.460151 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056314 45 H 3.462846 4.491218 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026382 4.977353 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747115 8.548870 5.221555 5.207273 37 H 9.149668 8.385513 9.278783 5.635463 6.817834 38 H 11.045400 9.135767 10.909106 7.025667 8.942896 39 H 9.444206 7.408384 9.509001 5.021424 8.084454 40 H 7.128756 6.481429 7.589300 2.755660 5.630267 41 H 3.369568 5.286252 4.249555 3.171776 4.523268 42 H 3.390737 7.995272 4.866331 6.933455 6.065733 43 H 2.136404 8.009655 4.124307 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021670 46 H 4.247582 7.421937 6.262554 2.649828 3.062937 47 H 4.427273 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489881 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063429 8.307986 6.114536 45 H 4.831138 5.527627 7.345642 6.680157 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087939 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190373456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 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 -0.000000068 0.000000392 0.000000099 2 9 0.000000301 0.000000902 0.000000531 3 9 -0.000000134 0.000000593 0.000000025 4 8 -0.000000083 0.000000023 -0.000000024 5 7 0.000000602 -0.000000060 0.000000586 6 7 0.000000354 -0.000000387 0.000000149 7 7 0.000000824 -0.000000168 0.000000560 8 7 -0.000000165 -0.000000026 -0.000000103 9 7 -0.000000415 -0.000001811 -0.000000930 10 6 0.000000603 -0.000000613 0.000000571 11 6 0.000000422 -0.000000185 0.000000552 12 6 0.000000404 0.000000242 0.000000379 13 6 0.000000058 0.000000298 0.000000136 14 6 -0.000000078 0.000000500 0.000000030 15 6 -0.000000391 0.000000680 -0.000000171 16 6 -0.000000066 0.000000270 0.000000026 17 6 -0.000000059 0.000000012 -0.000000078 18 6 -0.000000124 -0.000000202 -0.000000256 19 6 -0.000000487 -0.000001467 -0.000000910 20 6 -0.000000219 -0.000000532 -0.000000385 21 6 -0.000000153 -0.000000746 -0.000000361 22 6 -0.000000197 -0.000001074 -0.000000514 23 6 -0.000000268 -0.000001225 -0.000000632 24 6 -0.000000390 -0.000000985 -0.000000632 25 6 -0.000000347 -0.000000640 -0.000000522 26 6 0.000000057 0.000000531 0.000000175 27 6 -0.000000069 0.000000463 0.000000109 28 6 -0.000000053 0.000000678 0.000000162 29 6 0.000000075 0.000000961 0.000000339 30 6 0.000000160 0.000001041 0.000000506 31 6 0.000000173 0.000000812 0.000000410 32 1 0.000000689 -0.000000776 0.000000403 33 1 0.000000671 0.000000277 0.000000688 34 1 -0.000000117 -0.000000066 -0.000000138 35 1 0.000000020 0.000000716 0.000000220 36 1 -0.000000092 -0.000000049 -0.000000097 37 1 -0.000000051 -0.000000661 -0.000000234 38 1 -0.000000169 -0.000001223 -0.000000520 39 1 -0.000000493 -0.000001074 -0.000000794 40 1 -0.000000374 -0.000000508 -0.000000502 41 1 -0.000000149 0.000000246 -0.000000066 42 1 0.000000072 0.000001127 0.000000393 43 1 0.000000267 0.000001265 0.000000623 44 1 0.000000444 0.000000330 0.000000542 45 1 0.000000328 -0.000000013 0.000000286 46 1 -0.000000470 0.000000478 -0.000000311 47 1 -0.000000472 0.000000802 -0.000000218 48 1 -0.000000372 0.000000850 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 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 0.000000029 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=-4.62D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.38165947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 -0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.217095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765266 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596144 11 6 0 1.470187 12.222791 4.280606 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474116 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684201 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820324 5.789940 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266351 5.347905 9.013794 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875785 6.102705 33 1 0 0.819241 12.621139 3.514911 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211281 8.976492 4.142137 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020157 6.779471 10.485422 38 1 0 0.631322 5.743121 11.980528 39 1 0 3.191616 4.950932 8.610012 40 1 0 1.514965 5.971742 7.106329 41 1 0 1.959746 8.677231 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634455 47 1 0 -2.261075 6.515257 3.636680 48 1 0 -1.369396 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175138 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982082 9.174993 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833277 6.075913 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959524 23 C 6.765145 10.226127 11.210975 6.768345 8.007219 24 C 6.297211 9.317114 9.905925 5.611649 7.147278 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837473 4.794719 3.124972 33 H 6.782702 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743943 11.363608 6.578019 7.298284 38 H 6.770949 10.821217 12.678330 7.984231 8.807389 39 H 7.122508 9.756649 9.743982 5.799720 7.475645 40 H 4.925974 7.377583 7.958775 3.625991 5.627365 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875956 4.504996 2.596948 5.992849 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154666 3.361514 2.072641 45 H 3.494992 3.844202 6.773016 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390144 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186708 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962241 0.000000 11 C 2.203732 1.321983 5.672331 11.349263 2.086855 12 C 2.433712 3.603047 3.376433 10.050670 3.472778 13 C 3.299760 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370877 1.378628 6.862796 6.549234 19 C 8.252516 10.400526 6.487083 1.163107 9.112893 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543058 8.796599 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339923 23 C 7.197304 9.410045 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359376 25 C 5.543344 7.742657 2.871078 4.833950 6.659259 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515257 4.793941 28 C 5.494157 5.080837 6.533952 12.828817 5.644502 29 C 6.186653 5.536354 7.209795 13.920857 6.317581 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665627 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908682 9.115470 4.073368 5.635860 8.110867 38 H 8.098140 10.329721 5.836086 3.492406 9.136833 39 H 6.639053 8.699308 4.891982 3.494773 7.502346 40 H 5.135281 7.229706 2.524953 5.648040 6.229071 41 H 4.196355 4.568171 4.926722 10.706383 4.597911 42 H 7.135030 6.263851 8.282896 14.922185 7.144173 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750373 48 H 6.088571 6.954192 4.179706 11.327557 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386742 8.973215 8.930555 8.920800 9.263592 20 C 7.394469 5.368950 5.284208 4.933881 5.478599 21 C 8.381624 6.411730 6.529595 6.146631 6.769432 22 C 9.262780 7.492138 7.596459 7.344970 7.885374 23 C 9.267938 7.684051 7.631081 7.543969 7.934406 24 C 8.384570 6.840130 6.599859 6.599407 6.872800 25 C 7.406751 5.641331 5.344382 5.237345 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621559 6.564245 6.821447 6.313058 7.047300 38 H 10.098446 8.352989 8.558079 8.275879 8.863997 39 H 8.636377 7.297485 6.941206 7.075224 7.214671 40 H 6.860199 5.154813 4.628382 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176642 6.058325 43 H 5.021268 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764966 27 C 4.872625 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909862 7.156911 33 H 5.732499 7.626452 7.224900 11.301358 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272424 9.759359 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887904 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485701 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034266 7.925737 6.715097 27 C 8.701223 9.609106 9.364006 8.141989 7.057321 28 C 10.084506 10.992486 10.722788 9.478697 8.418504 29 C 10.848538 11.856194 11.712666 10.522970 9.381375 30 C 10.332900 11.440597 11.459996 10.364843 9.134176 31 C 8.979209 10.110795 10.191784 9.149163 7.886782 32 H 7.930565 8.381540 8.115100 7.353277 6.843812 33 H 9.104168 10.069970 10.132472 9.232106 8.174407 34 H 5.107217 6.002239 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044862 8.668637 7.394863 6.411500 42 H 11.925702 12.922300 12.749783 11.539426 10.419759 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097207 8.255996 8.569513 7.792916 6.556447 45 H 5.425980 6.527318 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779213 7.935560 8.090680 7.125563 5.813464 48 H 7.832418 8.935366 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212632 7.220861 33 H 3.166475 3.691033 4.104781 4.099178 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058815 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146019 10.516534 11.167037 10.526936 38 H 10.057762 10.632979 12.018675 12.853068 12.391365 39 H 8.148489 8.179858 9.462070 10.598622 10.582408 40 H 5.896193 6.121849 7.460135 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991261 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149684 8.385543 9.278819 5.635476 6.817839 38 H 11.045412 9.135786 10.909130 7.025676 8.942900 39 H 9.444193 7.408319 9.508958 5.021410 8.084450 40 H 7.128741 6.481366 7.589255 2.755637 5.630263 41 H 3.369568 5.286260 4.249536 3.171777 4.523268 42 H 3.390737 7.995287 4.866320 6.933455 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421936 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807153 10.090452 7.331087 5.431271 42 H 11.095784 12.250128 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144322 11.547092 9.237920 44 H 6.033380 7.108838 9.063450 8.307965 6.114511 45 H 4.831145 5.527658 7.345664 6.680135 4.606808 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965267 8.864646 7.544069 5.156777 48 H 6.703190 8.112404 9.924596 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191490248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1396 612. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000401 0.000000065 2 9 0.000000249 0.000000913 0.000000543 3 9 -0.000000164 0.000000605 0.000000041 4 8 -0.000000054 0.000000042 -0.000000094 5 7 0.000000417 -0.000000169 0.000000333 6 7 0.000000533 -0.000000430 0.000000451 7 7 0.000000683 -0.000000385 0.000000692 8 7 -0.000000204 -0.000000012 -0.000000239 9 7 -0.000000497 -0.000001763 -0.000001005 10 6 0.000000646 -0.000000412 0.000000282 11 6 0.000000766 0.000000178 0.000000656 12 6 0.000000260 0.000000075 0.000000369 13 6 0.000000031 0.000000295 0.000000132 14 6 -0.000000115 0.000000532 0.000000090 15 6 -0.000000341 0.000000657 -0.000000138 16 6 -0.000000005 0.000000243 -0.000000037 17 6 -0.000000148 -0.000000006 -0.000000054 18 6 -0.000000171 -0.000000154 -0.000000193 19 6 -0.000000225 -0.000001628 -0.000000673 20 6 -0.000000197 -0.000000555 -0.000000283 21 6 -0.000000165 -0.000000706 -0.000000364 22 6 -0.000000255 -0.000001030 -0.000000509 23 6 -0.000000407 -0.000001149 -0.000000712 24 6 -0.000000395 -0.000000991 -0.000000756 25 6 -0.000000324 -0.000000694 -0.000000538 26 6 0.000000049 0.000000546 0.000000269 27 6 -0.000000025 0.000000464 0.000000062 28 6 -0.000000028 0.000000663 0.000000174 29 6 0.000000053 0.000000976 0.000000361 30 6 0.000000206 0.000001036 0.000000433 31 6 0.000000177 0.000000833 0.000000417 32 1 0.000000618 -0.000000809 0.000000375 33 1 0.000000626 0.000000241 0.000000694 34 1 -0.000000095 -0.000000102 -0.000000115 35 1 -0.000000010 0.000000694 0.000000217 36 1 -0.000000047 -0.000000057 -0.000000087 37 1 -0.000000033 -0.000000613 -0.000000239 38 1 -0.000000142 -0.000001198 -0.000000485 39 1 -0.000000481 -0.000001123 -0.000000794 40 1 -0.000000401 -0.000000519 -0.000000537 41 1 -0.000000122 0.000000231 -0.000000064 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000266 0.000001255 0.000000638 44 1 0.000000434 0.000000364 0.000000494 45 1 0.000000336 -0.000000016 0.000000346 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000476 0.000000815 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000529 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 0.000000039 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.50D-11 DEPred=-5.22D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.15396147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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=-1.298497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978180 6.697037 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111875 11.211065 5.092801 6 7 0 2.119616 10.938333 5.949378 7 7 0 2.690755 12.639408 4.570856 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819614 5.596139 11 6 0 1.470163 12.222809 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365496 10.063858 22 6 0 0.820343 5.789977 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266329 5.347856 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102693 33 1 0 0.819208 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069890 8.959579 37 1 0 -1.020118 6.779548 10.485429 38 1 0 0.631357 5.743191 11.980537 39 1 0 3.191577 4.950848 8.610000 40 1 0 1.514929 5.971665 7.106317 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206949 3.088516 1.350426 7 N 7.631352 5.337287 5.675147 4.507066 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192065 4.070752 2.082825 11 C 6.597606 4.029092 5.272004 3.817866 1.345972 12 C 4.088569 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250046 7.982083 9.175004 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833265 6.075899 7.048695 22 C 6.074299 9.958999 11.629703 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948575 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928160 6.837454 4.794720 3.124972 33 H 6.782684 3.424323 5.081061 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424023 8.743917 11.363585 6.577994 7.298231 38 H 6.770951 10.821199 12.678312 7.984213 8.807352 39 H 7.122505 9.756669 9.744005 5.799746 7.475705 40 H 4.925969 7.377605 7.958801 3.626029 5.627433 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844205 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365092 6.790630 16 C 4.711595 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543034 8.796572 3.732598 4.832374 7.721766 22 C 7.268849 9.520623 4.877818 3.510173 8.339906 23 C 7.197318 9.410064 5.090055 2.592275 8.176541 24 C 6.376955 8.549065 4.252047 3.511258 7.359433 25 C 5.543392 7.742711 2.871082 4.833950 6.659315 26 C 4.030770 4.384342 4.428572 11.349543 4.665395 27 C 4.406735 4.500223 5.184423 11.515258 4.793932 28 C 5.494142 5.080839 6.533952 12.828818 5.644490 29 C 6.186639 5.536351 7.209795 13.920857 6.317568 30 C 5.925632 5.438106 6.691542 13.794184 6.220031 31 C 4.916580 4.881694 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040936 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908631 9.115411 4.073361 5.635862 8.110812 38 H 8.098104 10.329681 5.836082 3.492406 9.136796 39 H 6.639125 8.699395 4.891986 3.494772 7.502435 40 H 5.135362 7.229795 2.524960 5.648040 6.229162 41 H 4.196341 4.568181 4.926723 10.706384 4.597905 42 H 7.135015 6.263847 8.282895 14.922185 7.144158 43 H 6.722188 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088088 10.981602 4.117854 45 H 2.521034 4.186617 2.766222 9.226173 3.749586 46 H 5.645382 6.978076 2.990739 9.638739 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088565 6.954195 4.179702 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672960 18 C 6.677296 4.387639 4.271198 3.671004 4.347086 19 C 10.386757 8.973217 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381595 6.411704 6.529579 6.146626 6.769435 22 C 9.262759 7.492117 7.596446 7.344966 7.885375 23 C 9.267950 7.684052 7.631081 7.543968 7.934401 24 C 8.384614 6.840152 6.599872 6.599409 6.872790 25 C 7.406796 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621501 6.564198 6.821420 6.313049 7.047307 38 H 10.098407 8.352957 8.558060 8.275874 8.864002 39 H 8.636448 7.297523 6.941229 7.075228 7.214657 40 H 6.860276 5.154860 4.628412 4.613570 4.790851 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769877 7.943545 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301372 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382594 5.142266 5.011105 9.887904 6.132714 45 H 2.554875 3.925592 3.539288 8.134947 4.485697 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395246 9.434629 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079494 9.034266 7.925750 6.715111 27 C 8.701210 9.609095 9.364006 8.142001 7.057335 28 C 10.084493 10.992474 10.722788 9.478709 8.418517 29 C 10.848525 11.856182 11.712666 10.522982 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149175 7.886794 32 H 7.930544 8.381526 8.115125 7.353342 6.843874 33 H 9.104139 10.069948 10.132482 9.232146 8.174446 34 H 5.107205 6.002229 5.849499 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394877 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064787 12.224684 12.326939 11.277440 10.014078 44 H 7.097178 8.255973 8.569511 7.792935 6.556467 45 H 5.425951 6.527295 6.827121 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150818 4.920390 47 H 6.779224 7.935568 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212614 7.220846 33 H 3.166490 3.691057 4.104805 4.099195 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341458 9.145995 10.516510 11.167012 10.526911 38 H 10.057743 10.632960 12.018656 12.853050 12.391346 39 H 8.148512 8.179882 9.462093 10.598643 10.582429 40 H 5.896220 6.121878 7.460161 8.471814 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056314 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747113 8.548864 5.221554 5.207273 37 H 9.149658 8.385489 9.278760 5.635454 6.817830 38 H 11.045393 9.135749 10.909089 7.025660 8.942894 39 H 9.444214 7.408418 9.509024 5.021432 8.084456 40 H 7.128766 6.481463 7.589325 2.755674 5.630270 41 H 3.369568 5.286248 4.249563 3.171776 4.523269 42 H 3.390737 7.995267 4.866337 6.933455 6.065733 43 H 2.136404 8.009652 4.124308 6.557336 4.577999 44 H 2.810310 5.155506 2.679641 3.643637 2.559923 45 H 4.108170 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331112 5.431302 42 H 11.095783 12.250104 13.924511 11.573574 9.489890 43 H 9.732362 11.175761 13.144304 11.547112 9.237942 44 H 6.033365 7.108789 9.063416 8.307999 6.114551 45 H 4.831134 5.527607 7.345629 6.680171 4.606854 46 H 5.808383 6.877572 8.454213 6.377348 4.041412 47 H 5.372543 6.965288 8.864661 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087621 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190130909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3256 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000371 0.000000120 2 9 0.000000311 0.000000900 0.000000527 3 9 -0.000000133 0.000000591 0.000000032 4 8 -0.000000075 0.000000023 -0.000000018 5 7 0.000000481 0.000000034 0.000000557 6 7 0.000000468 -0.000000482 0.000000256 7 7 0.000000713 -0.000000256 0.000000593 8 7 -0.000000064 -0.000000057 -0.000000087 9 7 -0.000000397 -0.000001823 -0.000000912 10 6 0.000000613 -0.000000519 0.000000508 11 6 0.000000538 -0.000000130 0.000000453 12 6 0.000000391 0.000000217 0.000000349 13 6 0.000000064 0.000000260 0.000000157 14 6 -0.000000060 0.000000467 0.000000034 15 6 -0.000000424 0.000000700 -0.000000175 16 6 -0.000000262 0.000000344 -0.000000020 17 6 -0.000000035 0.000000040 -0.000000137 18 6 -0.000000143 -0.000000251 -0.000000130 19 6 -0.000000505 -0.000001454 -0.000000929 20 6 -0.000000221 -0.000000505 -0.000000462 21 6 -0.000000138 -0.000000762 -0.000000364 22 6 -0.000000204 -0.000001067 -0.000000498 23 6 -0.000000272 -0.000001220 -0.000000655 24 6 -0.000000384 -0.000000990 -0.000000617 25 6 -0.000000364 -0.000000621 -0.000000498 26 6 0.000000075 0.000000529 0.000000146 27 6 -0.000000057 0.000000454 0.000000105 28 6 -0.000000075 0.000000703 0.000000128 29 6 0.000000095 0.000000940 0.000000350 30 6 0.000000154 0.000001039 0.000000530 31 6 0.000000140 0.000000838 0.000000375 32 1 0.000000677 -0.000000794 0.000000419 33 1 0.000000682 0.000000265 0.000000727 34 1 -0.000000126 -0.000000058 -0.000000137 35 1 0.000000046 0.000000725 0.000000228 36 1 -0.000000112 -0.000000045 -0.000000100 37 1 -0.000000052 -0.000000669 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000527 39 1 -0.000000497 -0.000001073 -0.000000790 40 1 -0.000000362 -0.000000520 -0.000000500 41 1 -0.000000160 0.000000248 -0.000000052 42 1 0.000000071 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000451 0.000000331 0.000000568 45 1 0.000000329 -0.000000010 0.000000300 46 1 -0.000000454 0.000000476 -0.000000306 47 1 -0.000000462 0.000000797 -0.000000225 48 1 -0.000000371 0.000000841 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 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 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= 1.00D-11 DEPred=-1.30D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.78264144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.232323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352722 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938330 5.949384 7 7 0 2.690773 12.639391 4.570850 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180117 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069885 8.959578 37 1 0 -1.020147 6.779491 10.485424 38 1 0 0.631332 5.743139 11.980530 39 1 0 3.191606 4.950910 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931010 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212568 5.853094 6.192074 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833274 6.075910 7.048716 22 C 6.074299 9.959008 11.629711 6.963139 7.959519 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928166 6.837468 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308429 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363602 6.578013 7.298270 38 H 6.770949 10.821212 12.678325 7.984226 8.807380 39 H 7.122507 9.756654 9.743988 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128866 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315877 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731835 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028376 8.039322 2.306679 7.760710 7.344406 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721784 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406745 4.500219 5.184423 11.515258 4.793939 28 C 5.494153 5.080837 6.533952 12.828818 5.644498 29 C 6.186650 5.536353 7.209795 13.920857 6.317577 30 C 5.925640 5.438111 6.691542 13.794184 6.220039 31 C 4.916586 4.881698 5.366661 12.575043 5.443486 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908669 9.115455 4.073366 5.635861 8.110853 38 H 8.098131 10.329712 5.836085 3.492406 9.136825 39 H 6.639073 8.699332 4.891983 3.494772 7.502371 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597909 42 H 7.135026 6.263850 8.282896 14.922185 7.144169 43 H 6.722195 6.106771 7.453148 14.707888 6.988183 44 H 3.261296 3.957247 4.088089 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544967 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596456 7.344969 7.885374 23 C 9.267942 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840136 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621544 6.564233 6.821440 6.313056 7.047301 38 H 10.098437 8.352981 8.558074 8.275878 8.863998 39 H 8.636397 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770745 32 H 6.769873 7.943544 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395245 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843830 33 H 9.104161 10.069965 10.132475 9.232117 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827122 6.108546 4.918093 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635153 5.625562 6.449310 7.212627 7.220857 33 H 3.166478 3.691038 4.104786 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526930 38 H 10.057757 10.632974 12.018670 12.853064 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717422 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026379 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385529 9.278804 5.635470 6.817837 38 H 11.045407 9.135777 10.909120 7.025672 8.942898 39 H 9.444199 7.408347 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286257 4.249542 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065734 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788108 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033375 7.108825 9.063441 8.307974 6.114522 45 H 4.831142 5.527645 7.345655 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191004201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000006 0.000000397 0.000000064 2 9 0.000000252 0.000000915 0.000000538 3 9 -0.000000164 0.000000604 0.000000043 4 8 -0.000000058 0.000000051 -0.000000101 5 7 0.000000385 -0.000000131 0.000000287 6 7 0.000000565 -0.000000431 0.000000496 7 7 0.000000636 -0.000000374 0.000000643 8 7 -0.000000165 -0.000000020 -0.000000240 9 7 -0.000000435 -0.000001803 -0.000000948 10 6 0.000000632 -0.000000448 0.000000298 11 6 0.000000804 0.000000183 0.000000669 12 6 0.000000267 0.000000051 0.000000359 13 6 0.000000039 0.000000309 0.000000139 14 6 -0.000000111 0.000000522 0.000000094 15 6 -0.000000344 0.000000659 -0.000000138 16 6 -0.000000091 0.000000252 -0.000000043 17 6 -0.000000141 -0.000000000 -0.000000075 18 6 -0.000000185 -0.000000161 -0.000000166 19 6 -0.000000507 -0.000001452 -0.000000930 20 6 -0.000000198 -0.000000543 -0.000000316 21 6 -0.000000137 -0.000000730 -0.000000303 22 6 -0.000000100 -0.000001096 -0.000000554 23 6 -0.000000319 -0.000001201 -0.000000633 24 6 -0.000000413 -0.000001010 -0.000000581 25 6 -0.000000271 -0.000000721 -0.000000518 26 6 0.000000059 0.000000538 0.000000269 27 6 -0.000000029 0.000000461 0.000000070 28 6 -0.000000028 0.000000666 0.000000161 29 6 0.000000057 0.000000970 0.000000363 30 6 0.000000199 0.000001036 0.000000440 31 6 0.000000172 0.000000839 0.000000411 32 1 0.000000629 -0.000000808 0.000000383 33 1 0.000000634 0.000000236 0.000000708 34 1 -0.000000092 -0.000000105 -0.000000112 35 1 -0.000000004 0.000000694 0.000000219 36 1 -0.000000057 -0.000000057 -0.000000079 37 1 -0.000000052 -0.000000610 -0.000000243 38 1 -0.000000159 -0.000001191 -0.000000527 39 1 -0.000000516 -0.000001097 -0.000000801 40 1 -0.000000403 -0.000000512 -0.000000548 41 1 -0.000000124 0.000000230 -0.000000060 42 1 0.000000069 0.000001119 0.000000409 43 1 0.000000268 0.000001255 0.000000637 44 1 0.000000439 0.000000367 0.000000503 45 1 0.000000338 -0.000000013 0.000000343 46 1 -0.000000488 0.000000476 -0.000000321 47 1 -0.000000476 0.000000812 -0.000000210 48 1 -0.000000371 0.000000871 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000035 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-7.23D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.02D-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 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.31693520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 -0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.006518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211065 5.092800 6 7 0 2.119616 10.938334 5.949377 7 7 0 2.690752 12.639412 4.570855 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596137 11 6 0 1.470160 12.222810 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367098 7.117274 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913497 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266326 5.347850 9.013785 25 6 0 1.326189 5.922761 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875807 6.102691 33 1 0 0.819205 12.621161 3.514931 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020115 6.779555 10.485429 38 1 0 0.631360 5.743196 11.980537 39 1 0 3.191573 4.950840 8.609999 40 1 0 1.514925 5.971658 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369380 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610906 2.849374 0.000000 6 N 5.931008 5.191586 6.206948 3.088516 1.350426 7 N 7.631350 5.337285 5.675146 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016920 10.175152 10 C 7.212565 5.853088 6.192063 4.070753 2.082826 11 C 6.597604 4.029091 5.272004 3.817867 1.345972 12 C 4.088568 3.016211 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833264 6.075898 7.048694 22 C 6.074300 9.958999 11.629702 6.963130 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007229 24 C 6.297208 9.317126 9.905938 5.611664 7.147319 25 C 4.981842 7.997380 8.968453 4.473595 6.123618 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837451 4.794721 3.124972 33 H 6.782682 3.424322 5.081063 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847538 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678310 7.984211 8.807350 39 H 7.122505 9.756671 9.744006 5.799748 7.475711 40 H 4.925969 7.377607 7.958804 3.626033 5.627440 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768628 5.449571 44 H 4.153625 2.315877 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186728 11.276866 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962271 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028376 8.039316 2.306679 7.760709 7.344405 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252535 10.400553 6.487082 1.163107 9.112921 20 C 5.632514 7.872640 2.462875 5.393381 6.856320 21 C 6.543034 8.796571 3.732598 4.832374 7.721766 22 C 7.268849 9.520623 4.877818 3.510173 8.339907 23 C 7.197321 9.410068 5.090055 2.592275 8.176545 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543398 7.742717 2.871082 4.833949 6.659322 26 C 4.030769 4.384341 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494140 5.080838 6.533952 12.828817 5.644488 29 C 6.186638 5.536349 7.209795 13.920857 6.317566 30 C 5.925631 5.438105 6.691542 13.794184 6.220029 31 C 4.916579 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293746 3.146768 34 H 3.251703 5.040938 1.913832 8.166089 4.395270 35 H 5.086419 6.134392 3.322203 10.948505 6.145306 36 H 6.897799 8.927697 3.350617 7.717063 8.197393 37 H 6.908628 9.115407 4.073361 5.635861 8.110809 38 H 8.098103 10.329679 5.836082 3.492405 9.136794 39 H 6.639134 8.699405 4.891986 3.494772 7.502445 40 H 5.135371 7.229804 2.524960 5.648040 6.229172 41 H 4.196340 4.568181 4.926723 10.706383 4.597904 42 H 7.135013 6.263845 8.282895 14.922185 7.144156 43 H 6.722186 6.106762 7.453147 14.707888 6.988172 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750375 48 H 6.088565 6.954195 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930555 8.920798 9.263585 20 C 7.394474 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411702 6.529578 6.146626 6.769435 22 C 9.262758 7.492116 7.596445 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384620 6.840154 6.599873 6.599409 6.872788 25 C 7.406801 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127809 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400230 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672070 37 H 8.621497 6.564195 6.821418 6.313048 7.047307 38 H 10.098404 8.352954 8.558058 8.275873 8.864002 39 H 8.636456 7.297527 6.941231 7.075228 7.214655 40 H 6.860283 5.154864 4.628415 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943546 7.060153 8.909897 7.156929 33 H 5.732498 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887904 6.132713 45 H 2.554875 3.925591 3.539288 8.134947 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925751 6.715112 27 C 8.701209 9.609094 9.364006 8.142002 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149176 7.886796 32 H 7.930544 8.381527 8.115130 7.353351 6.843882 33 H 9.104137 10.069947 10.132484 9.232151 8.174450 34 H 5.107204 6.002228 5.849498 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097176 8.255971 8.569511 7.792936 6.556468 45 H 5.425948 6.527293 6.827121 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813445 48 H 7.832420 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449294 7.212611 7.220844 33 H 3.166490 3.691058 4.104806 4.099196 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145993 10.516508 11.167010 10.526909 38 H 10.057741 10.632958 12.018655 12.853048 12.391345 39 H 8.148514 8.179884 9.462094 10.598645 10.582431 40 H 5.896223 6.121880 7.460163 8.471816 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977359 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747113 8.548861 5.221554 5.207273 37 H 9.149656 8.385487 9.278756 5.635452 6.817829 38 H 11.045391 9.135748 10.909087 7.025659 8.942893 39 H 9.444216 7.408429 9.509031 5.021434 8.084457 40 H 7.128768 6.481474 7.589332 2.755677 5.630271 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009650 4.124307 6.557336 4.577999 44 H 2.810310 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421938 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090433 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033362 7.108784 9.063413 8.308002 6.114555 45 H 4.831132 5.527603 7.345626 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041409 47 H 5.372544 6.965290 8.864662 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190131921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3532. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3532. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2881 821. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000019 0.000000378 0.000000125 2 9 0.000000317 0.000000898 0.000000524 3 9 -0.000000127 0.000000589 0.000000026 4 8 -0.000000087 0.000000021 -0.000000004 5 7 0.000000528 -0.000000021 0.000000605 6 7 0.000000390 -0.000000416 0.000000168 7 7 0.000000806 -0.000000186 0.000000569 8 7 -0.000000093 -0.000000053 -0.000000082 9 7 -0.000000416 -0.000001811 -0.000000930 10 6 0.000000599 -0.000000588 0.000000557 11 6 0.000000451 -0.000000207 0.000000508 12 6 0.000000436 0.000000247 0.000000357 13 6 0.000000075 0.000000289 0.000000155 14 6 -0.000000066 0.000000470 0.000000028 15 6 -0.000000418 0.000000696 -0.000000179 16 6 -0.000000201 0.000000316 0.000000018 17 6 -0.000000034 0.000000028 -0.000000119 18 6 -0.000000138 -0.000000230 -0.000000189 19 6 -0.000000411 -0.000001512 -0.000000845 20 6 -0.000000226 -0.000000510 -0.000000444 21 6 -0.000000161 -0.000000748 -0.000000378 22 6 -0.000000265 -0.000001040 -0.000000482 23 6 -0.000000272 -0.000001221 -0.000000649 24 6 -0.000000383 -0.000000981 -0.000000692 25 6 -0.000000376 -0.000000614 -0.000000526 26 6 0.000000072 0.000000524 0.000000137 27 6 -0.000000069 0.000000457 0.000000113 28 6 -0.000000070 0.000000695 0.000000142 29 6 0.000000090 0.000000946 0.000000341 30 6 0.000000146 0.000001040 0.000000535 31 6 0.000000149 0.000000828 0.000000388 32 1 0.000000687 -0.000000784 0.000000413 33 1 0.000000671 0.000000284 0.000000699 34 1 -0.000000125 -0.000000056 -0.000000146 35 1 0.000000042 0.000000724 0.000000224 36 1 -0.000000107 -0.000000045 -0.000000102 37 1 -0.000000045 -0.000000672 -0.000000233 38 1 -0.000000168 -0.000001227 -0.000000510 39 1 -0.000000481 -0.000001076 -0.000000793 40 1 -0.000000366 -0.000000515 -0.000000488 41 1 -0.000000161 0.000000250 -0.000000057 42 1 0.000000071 0.000001132 0.000000389 43 1 0.000000268 0.000001268 0.000000618 44 1 0.000000452 0.000000326 0.000000567 45 1 0.000000327 -0.000000007 0.000000284 46 1 -0.000000458 0.000000477 -0.000000307 47 1 -0.000000466 0.000000796 -0.000000224 48 1 -0.000000372 0.000000841 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 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 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= -4.82D-11 DEPred=-9.01D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.13077675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.513182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922798 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102703 33 1 0 0.819233 12.621144 3.514915 34 1 0 0.904849 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959579 37 1 0 -1.020145 6.779494 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950907 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997371 8.968443 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678324 7.984225 8.807378 39 H 7.122507 9.756655 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958784 3.626003 5.627385 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406745 4.500219 5.184423 11.515257 4.793939 28 C 5.494153 5.080837 6.533952 12.828817 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916586 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897799 8.927704 3.350617 7.717066 8.197393 37 H 6.908666 9.115452 4.073366 5.635860 8.110850 38 H 8.098129 10.329709 5.836085 3.492406 9.136821 39 H 6.639074 8.699333 4.891983 3.494772 7.502372 40 H 5.135305 7.229732 2.524955 5.648040 6.229098 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863999 39 H 8.636397 7.297497 6.941212 7.075225 7.214667 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060144 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382597 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539292 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034266 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084502 10.992483 10.722788 9.478701 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353296 6.843830 33 H 9.104160 10.069963 10.132475 9.232117 8.174418 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097198 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832419 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104786 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632973 12.018670 12.853063 12.391359 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149676 8.385526 9.278802 5.635470 6.817837 38 H 11.045406 9.135773 10.909118 7.025672 8.942898 39 H 9.444199 7.408347 9.508977 5.021417 8.084452 40 H 7.128748 6.481394 7.589275 2.755648 5.630265 41 H 3.369568 5.286257 4.249542 3.171777 4.523268 42 H 3.390737 7.995283 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431280 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175779 13.144317 11.547098 9.237926 44 H 6.033375 7.108824 9.063440 8.307975 6.114523 45 H 4.831141 5.527643 7.345654 6.680145 4.606822 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191303811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000036 0.000000405 0.000000059 2 9 0.000000247 0.000000917 0.000000540 3 9 -0.000000165 0.000000604 0.000000043 4 8 -0.000000059 0.000000050 -0.000000105 5 7 0.000000409 -0.000000144 0.000000289 6 7 0.000000553 -0.000000423 0.000000489 7 7 0.000000650 -0.000000377 0.000000653 8 7 -0.000000195 -0.000000022 -0.000000210 9 7 -0.000000503 -0.000001761 -0.000001011 10 6 0.000000640 -0.000000447 0.000000297 11 6 0.000000784 0.000000191 0.000000669 12 6 0.000000263 0.000000054 0.000000365 13 6 0.000000040 0.000000307 0.000000136 14 6 -0.000000121 0.000000526 0.000000087 15 6 -0.000000336 0.000000658 -0.000000136 16 6 -0.000000037 0.000000246 -0.000000045 17 6 -0.000000122 -0.000000011 -0.000000057 18 6 -0.000000160 -0.000000159 -0.000000190 19 6 -0.000000168 -0.000001663 -0.000000622 20 6 -0.000000201 -0.000000551 -0.000000290 21 6 -0.000000154 -0.000000706 -0.000000395 22 6 -0.000000298 -0.000001010 -0.000000493 23 6 -0.000000440 -0.000001128 -0.000000738 24 6 -0.000000392 -0.000000987 -0.000000807 25 6 -0.000000350 -0.000000686 -0.000000522 26 6 0.000000056 0.000000540 0.000000276 27 6 -0.000000030 0.000000464 0.000000068 28 6 -0.000000026 0.000000663 0.000000168 29 6 0.000000054 0.000000974 0.000000363 30 6 0.000000203 0.000001036 0.000000434 31 6 0.000000177 0.000000834 0.000000415 32 1 0.000000624 -0.000000807 0.000000378 33 1 0.000000633 0.000000236 0.000000704 34 1 -0.000000091 -0.000000107 -0.000000114 35 1 -0.000000011 0.000000693 0.000000219 36 1 -0.000000051 -0.000000056 -0.000000085 37 1 -0.000000032 -0.000000617 -0.000000236 38 1 -0.000000136 -0.000001206 -0.000000479 39 1 -0.000000471 -0.000001124 -0.000000787 40 1 -0.000000395 -0.000000518 -0.000000532 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000436 0.000000366 0.000000497 45 1 0.000000335 -0.000000014 0.000000347 46 1 -0.000000489 0.000000475 -0.000000321 47 1 -0.000000478 0.000000814 -0.000000207 48 1 -0.000000372 0.000000874 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000039 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= 5.73D-11 DEPred=-8.51D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.80777488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.096309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978182 6.697037 2 9 0 -1.998398 10.815030 2.790369 3 9 0 2.386546 9.352733 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111873 11.211066 5.092801 6 7 0 2.119615 10.938335 5.949377 7 7 0 2.690749 12.639413 4.570856 8 7 0 -0.488453 7.380319 6.491849 9 7 0 3.765258 4.201913 11.975029 10 6 0 3.039171 11.819618 5.596138 11 6 0 1.470158 12.222812 4.280617 12 6 0 -0.110309 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367096 7.117274 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277743 8.053090 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684186 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110068 6.365504 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266324 5.347845 9.013784 25 6 0 1.326187 5.922756 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993485 11.875808 6.102691 33 1 0 0.819202 12.621162 3.514933 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069894 8.959581 37 1 0 -1.020110 6.779564 10.485430 38 1 0 0.631364 5.743204 11.980538 39 1 0 3.191569 4.950830 8.609998 40 1 0 1.514921 5.971649 7.106315 41 1 0 1.959756 8.677240 2.417924 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485807 6.497247 3.634457 47 1 0 -2.261061 6.515246 3.636673 48 1 0 -1.369379 7.424934 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610906 2.849374 0.000000 6 N 5.931007 5.191586 6.206947 3.088515 1.350426 7 N 7.631348 5.337285 5.675147 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016921 10.175153 10 C 7.212563 5.853088 6.192063 4.070753 2.082825 11 C 6.597602 4.029091 5.272005 3.817868 1.345972 12 C 4.088566 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357606 8.778618 4.076001 5.343194 19 C 8.189468 11.583980 12.250046 7.982084 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055172 21 C 4.699787 8.733139 10.833262 6.075896 7.048690 22 C 6.074300 9.958997 11.629700 6.963128 7.959500 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317127 9.905939 5.611666 7.147323 25 C 4.981841 7.997381 8.968455 4.473597 6.123622 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928159 6.837450 4.794721 3.124972 33 H 6.782680 3.424321 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847537 37 H 4.424023 8.743912 11.363581 6.577989 7.298220 38 H 6.770951 10.821195 12.678308 7.984209 8.807345 39 H 7.122505 9.756673 9.744009 5.799751 7.475718 40 H 4.925968 7.377610 7.958807 3.626037 5.627448 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768628 5.449571 44 H 4.153623 2.315877 6.154668 3.361514 2.072641 45 H 3.494980 3.844206 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464364 4.390144 6.573536 3.944378 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186730 11.276868 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962273 0.000000 11 C 2.203732 1.321983 5.672340 11.349285 2.086854 12 C 2.433712 3.603048 3.376434 10.050674 3.472778 13 C 3.299757 4.420374 2.971711 10.014504 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742883 6.943038 3.172541 10.365091 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028374 8.039315 2.306679 7.760709 7.344403 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252536 10.400554 6.487083 1.163107 9.112923 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543030 8.796567 3.732597 4.832375 7.721761 22 C 7.268846 9.520619 4.877818 3.510173 8.339903 23 C 7.197321 9.410069 5.090055 2.592275 8.176546 24 C 6.376966 8.549077 4.252048 3.511258 7.359446 25 C 5.543403 7.742722 2.871082 4.833950 6.659328 26 C 4.030768 4.384342 4.428572 11.349543 4.665394 27 C 4.406733 4.500223 5.184423 11.515258 4.793931 28 C 5.494139 5.080838 6.533952 12.828818 5.644487 29 C 6.186637 5.536349 7.209795 13.920857 6.317565 30 C 5.925630 5.438105 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359925 9.665667 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251703 5.040939 1.913832 8.166090 4.395270 35 H 5.086419 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927695 3.350617 7.717063 8.197391 37 H 6.908620 9.115399 4.073360 5.635862 8.110801 38 H 8.098097 10.329673 5.836082 3.492406 9.136788 39 H 6.639141 8.699413 4.891987 3.494772 7.502454 40 H 5.135380 7.229813 2.524961 5.648041 6.229182 41 H 4.196339 4.568182 4.926723 10.706384 4.597904 42 H 7.135012 6.263845 8.282895 14.922185 7.144156 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766222 9.226173 3.749586 46 H 5.645382 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930861 3.470233 10.544961 7.750375 48 H 6.088564 6.954196 4.179702 11.327548 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789383 4.818320 3.915602 4.672961 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386761 8.973218 8.930556 8.920799 9.263585 20 C 7.394474 5.368946 5.284207 4.933880 5.478597 21 C 8.381590 6.411699 6.529576 6.146625 6.769436 22 C 9.262755 7.492113 7.596444 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384624 6.840157 6.599875 6.599409 6.872787 25 C 7.406805 5.641360 5.344400 5.237348 5.562436 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621490 6.564189 6.821414 6.313047 7.047308 38 H 10.098399 8.352950 8.558056 8.275872 8.864002 39 H 8.636463 7.297531 6.941234 7.075229 7.214653 40 H 6.860291 5.154870 4.628419 4.613571 4.790847 41 H 4.034899 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734350 9.098613 31 C 4.533757 6.861606 6.616150 11.494364 7.770743 32 H 6.769878 7.943545 7.060153 8.909899 7.156929 33 H 5.732497 7.626434 7.224895 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929497 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887905 6.132712 45 H 2.554875 3.925589 3.539287 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574375 5.084864 47 H 2.690678 4.482430 4.395247 9.434628 5.581537 48 H 3.436327 5.707079 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034266 7.925752 6.715113 27 C 8.701207 9.609092 9.364006 8.142004 7.057338 28 C 10.084490 10.992472 10.722788 9.478711 8.418519 29 C 10.848522 11.856180 11.712665 10.522984 9.381390 30 C 10.332884 11.440583 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149177 7.886797 32 H 7.930539 8.381523 8.115131 7.353357 6.843887 33 H 9.104133 10.069944 10.132484 9.232154 8.174454 34 H 5.107202 6.002227 5.849499 4.732827 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291452 37 H 1.085056 2.133025 3.389823 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044849 8.668637 7.394879 6.411518 42 H 11.925687 12.922286 12.749783 11.539439 10.419774 43 H 11.064784 12.224681 12.326939 11.277443 10.014080 44 H 7.097173 8.255969 8.569511 7.792939 6.556471 45 H 5.425945 6.527291 6.827121 6.108566 4.918116 46 H 6.441719 7.429044 7.308091 6.150814 4.920387 47 H 6.779226 7.935569 8.090674 7.125543 5.813443 48 H 7.832420 8.935365 8.935484 7.822517 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212611 7.220844 33 H 3.166491 3.691060 4.104808 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341453 9.145990 10.516505 11.167007 10.526906 38 H 10.057739 10.632956 12.018652 12.853046 12.391342 39 H 8.148516 8.179886 9.462097 10.598648 10.582434 40 H 5.896226 6.121884 7.460166 8.471819 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747111 8.548859 5.221553 5.207273 37 H 9.149653 8.385478 9.278749 5.635449 6.817828 38 H 11.045389 9.135741 10.909082 7.025657 8.942893 39 H 9.444218 7.408439 9.509038 5.021437 8.084457 40 H 7.128771 6.481484 7.589339 2.755682 5.630272 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995264 4.866339 6.933455 6.065733 43 H 2.136404 8.009649 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247584 7.421938 6.262561 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807125 10.090431 7.331117 5.431308 42 H 11.095783 12.250099 13.924507 11.573578 9.489895 43 H 9.732361 11.175756 13.144300 11.547116 9.237946 44 H 6.033360 7.108779 9.063409 8.308006 6.114560 45 H 4.831130 5.527597 7.345622 6.680178 4.606864 46 H 5.808384 6.877574 8.454213 6.377343 4.041406 47 H 5.372545 6.965292 8.864663 7.544039 5.156738 48 H 6.703197 8.112409 9.924598 8.087618 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129991 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189941277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000017 0.000000377 0.000000122 2 9 0.000000316 0.000000898 0.000000529 3 9 -0.000000130 0.000000589 0.000000028 4 8 -0.000000087 0.000000023 -0.000000005 5 7 0.000000537 0.000000005 0.000000600 6 7 0.000000399 -0.000000429 0.000000174 7 7 0.000000777 -0.000000186 0.000000554 8 7 -0.000000090 -0.000000056 -0.000000079 9 7 -0.000000399 -0.000001821 -0.000000914 10 6 0.000000602 -0.000000594 0.000000573 11 6 0.000000456 -0.000000205 0.000000492 12 6 0.000000428 0.000000243 0.000000354 13 6 0.000000077 0.000000281 0.000000154 14 6 -0.000000064 0.000000471 0.000000025 15 6 -0.000000417 0.000000697 -0.000000178 16 6 -0.000000209 0.000000324 0.000000007 17 6 -0.000000036 0.000000029 -0.000000119 18 6 -0.000000137 -0.000000227 -0.000000192 19 6 -0.000000533 -0.000001436 -0.000000956 20 6 -0.000000221 -0.000000510 -0.000000447 21 6 -0.000000132 -0.000000767 -0.000000359 22 6 -0.000000175 -0.000001083 -0.000000506 23 6 -0.000000271 -0.000001220 -0.000000649 24 6 -0.000000386 -0.000000992 -0.000000589 25 6 -0.000000357 -0.000000626 -0.000000496 26 6 0.000000069 0.000000526 0.000000142 27 6 -0.000000068 0.000000458 0.000000112 28 6 -0.000000069 0.000000696 0.000000136 29 6 0.000000092 0.000000944 0.000000342 30 6 0.000000147 0.000001041 0.000000532 31 6 0.000000150 0.000000826 0.000000389 32 1 0.000000693 -0.000000783 0.000000416 33 1 0.000000680 0.000000278 0.000000709 34 1 -0.000000125 -0.000000056 -0.000000143 35 1 0.000000041 0.000000725 0.000000226 36 1 -0.000000112 -0.000000045 -0.000000099 37 1 -0.000000056 -0.000000670 -0.000000227 38 1 -0.000000168 -0.000001227 -0.000000532 39 1 -0.000000499 -0.000001066 -0.000000788 40 1 -0.000000362 -0.000000514 -0.000000499 41 1 -0.000000161 0.000000250 -0.000000057 42 1 0.000000071 0.000001131 0.000000389 43 1 0.000000268 0.000001268 0.000000618 44 1 0.000000448 0.000000327 0.000000566 45 1 0.000000327 -0.000000009 0.000000284 46 1 -0.000000458 0.000000477 -0.000000307 47 1 -0.000000466 0.000000796 -0.000000223 48 1 -0.000000372 0.000000842 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000529 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 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= -1.36D-11 DEPred=-1.10D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.63126820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 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0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.057624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690772 12.639391 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820330 5.789951 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347889 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102703 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020145 6.779495 10.485424 38 1 0 0.631334 5.743143 11.980531 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514954 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088948 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849371 0.000000 6 N 5.931008 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212567 5.853094 6.192075 4.070749 2.082825 11 C 6.597614 4.029097 5.271994 3.817855 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833273 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959517 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981843 7.997371 8.968444 4.473581 6.123587 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743935 11.363601 6.578011 7.298267 38 H 6.770949 10.821212 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743989 5.799728 7.475664 40 H 4.925973 7.377590 7.958784 3.626003 5.627386 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315877 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469284 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370877 1.378628 6.862796 6.549235 19 C 8.252521 10.400532 6.487083 1.163107 9.112900 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376923 8.549026 4.252046 3.511258 7.359393 25 C 5.543358 7.742673 2.871079 4.833950 6.659276 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665636 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197392 37 H 6.908665 9.115451 4.073366 5.635861 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136821 39 H 6.639076 8.699335 4.891983 3.494772 7.502374 40 H 5.135306 7.229733 2.524955 5.648040 6.229100 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387642 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920800 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411722 6.529590 6.146629 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934404 24 C 8.384583 6.840138 6.599863 6.599407 6.872796 25 C 7.406765 5.641338 5.344387 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098434 8.352979 8.558073 8.275878 8.863999 39 H 8.636399 7.297498 6.941213 7.075225 7.214666 40 H 6.860223 5.154828 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943541 7.060144 8.909871 7.156915 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382597 5.142274 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701219 9.609103 9.364007 8.141993 7.057326 28 C 10.084502 10.992483 10.722788 9.478701 8.418508 29 C 10.848534 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115107 7.353297 6.843831 33 H 9.104159 10.069963 10.132475 9.232118 8.174418 34 H 5.107213 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668638 7.394868 6.411505 42 H 11.925698 12.922297 12.749784 11.539430 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097198 8.255989 8.569513 7.792922 6.556453 45 H 5.425971 6.527311 6.827122 6.108547 4.918095 46 H 6.441717 7.429044 7.308097 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516527 11.167029 10.526928 38 H 10.057756 10.632973 12.018669 12.853063 12.391359 39 H 8.148496 8.179866 9.462077 10.598629 10.582415 40 H 5.896202 6.121859 7.460143 8.471798 8.316539 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548875 5.221555 5.207273 37 H 9.149676 8.385525 9.278801 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444200 7.408350 9.508978 5.021417 8.084452 40 H 7.128749 6.481396 7.589277 2.755649 5.630265 41 H 3.369568 5.286257 4.249542 3.171777 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063440 8.307976 6.114524 45 H 4.831140 5.527643 7.345654 6.680146 4.606823 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544061 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191277783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2252 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000014 0.000000402 0.000000051 2 9 0.000000242 0.000000918 0.000000541 3 9 -0.000000169 0.000000606 0.000000044 4 8 -0.000000055 0.000000052 -0.000000113 5 7 0.000000379 -0.000000149 0.000000255 6 7 0.000000585 -0.000000429 0.000000529 7 7 0.000000623 -0.000000403 0.000000661 8 7 -0.000000189 -0.000000005 -0.000000260 9 7 -0.000000444 -0.000001797 -0.000000957 10 6 0.000000640 -0.000000428 0.000000270 11 6 0.000000838 0.000000233 0.000000680 12 6 0.000000241 0.000000030 0.000000366 13 6 0.000000035 0.000000308 0.000000134 14 6 -0.000000123 0.000000530 0.000000103 15 6 -0.000000331 0.000000654 -0.000000133 16 6 -0.000000048 0.000000245 -0.000000053 17 6 -0.000000160 -0.000000003 -0.000000057 18 6 -0.000000184 -0.000000156 -0.000000175 19 6 -0.000000493 -0.000001462 -0.000000916 20 6 -0.000000192 -0.000000554 -0.000000286 21 6 -0.000000143 -0.000000723 -0.000000302 22 6 -0.000000096 -0.000001099 -0.000000560 23 6 -0.000000325 -0.000001198 -0.000000631 24 6 -0.000000413 -0.000001009 -0.000000585 25 6 -0.000000264 -0.000000730 -0.000000525 26 6 0.000000053 0.000000542 0.000000285 27 6 -0.000000026 0.000000463 0.000000064 28 6 -0.000000021 0.000000660 0.000000168 29 6 0.000000050 0.000000976 0.000000365 30 6 0.000000207 0.000001036 0.000000427 31 6 0.000000181 0.000000836 0.000000416 32 1 0.000000616 -0.000000810 0.000000375 33 1 0.000000628 0.000000229 0.000000704 34 1 -0.000000089 -0.000000110 -0.000000109 35 1 -0.000000011 0.000000689 0.000000218 36 1 -0.000000048 -0.000000059 -0.000000077 37 1 -0.000000051 -0.000000604 -0.000000245 38 1 -0.000000158 -0.000001188 -0.000000523 39 1 -0.000000515 -0.000001101 -0.000000803 40 1 -0.000000408 -0.000000510 -0.000000554 41 1 -0.000000117 0.000000227 -0.000000063 42 1 0.000000069 0.000001116 0.000000412 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000437 0.000000372 0.000000491 45 1 0.000000339 -0.000000014 0.000000353 46 1 -0.000000493 0.000000475 -0.000000323 47 1 -0.000000478 0.000000816 -0.000000207 48 1 -0.000000372 0.000000875 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000530 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 0.000000041 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= 3.64D-11 DEPred=-1.06D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.13989097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-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 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.226114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815029 2.790369 3 9 0 2.386547 9.352734 -0.045688 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111872 11.211066 5.092801 6 7 0 2.119615 10.938336 5.949376 7 7 0 2.690747 12.639415 4.570856 8 7 0 -0.488453 7.380318 6.491848 9 7 0 3.765257 4.201911 11.975028 10 6 0 3.039170 11.819620 5.596137 11 6 0 1.470156 12.222813 4.280618 12 6 0 -0.110309 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351945 8.342811 4.378000 15 6 0 -1.367095 7.117273 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684185 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110066 6.365506 10.063859 22 6 0 0.820348 5.789986 10.913498 23 6 0 2.016638 5.276166 10.391300 24 6 0 2.266322 5.347841 9.013784 25 6 0 1.326185 5.922753 8.172831 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971348 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993484 11.875811 6.102690 33 1 0 0.819200 12.621164 3.514934 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976479 4.142129 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020108 6.779569 10.485431 38 1 0 0.631367 5.743209 11.980539 39 1 0 3.191566 4.950824 8.609997 40 1 0 1.514919 5.971644 7.106314 41 1 0 1.959757 8.677241 2.417924 42 1 0 0.455436 10.811361 -0.987682 43 1 0 -1.573378 11.472709 0.357952 44 1 0 -0.940705 11.088940 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485806 6.497246 3.634457 47 1 0 -2.261060 6.515245 3.636673 48 1 0 -1.369378 7.424933 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889964 5.610905 2.849375 0.000000 6 N 5.931006 5.191586 6.206946 3.088516 1.350426 7 N 7.631347 5.337284 5.675147 4.507069 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150263 9.016921 10.175154 10 C 7.212563 5.853087 6.192062 4.070753 2.082826 11 C 6.597601 4.029090 5.272006 3.817869 1.345972 12 C 4.088565 3.016212 5.832485 2.422633 1.445885 13 C 4.036731 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343724 9.527854 4.980216 5.923936 18 C 2.543405 6.357606 8.778618 4.076001 5.343194 19 C 8.189468 11.583980 12.250045 7.982083 9.175008 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733139 10.833261 6.075895 7.048689 22 C 6.074300 9.958997 11.629699 6.963127 7.959499 23 C 6.765144 10.226127 11.210974 6.768345 8.007231 24 C 6.297208 9.317128 9.905940 5.611667 7.147327 25 C 4.981841 7.997382 8.968455 4.473598 6.123625 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928159 6.837449 4.794721 3.124972 33 H 6.782678 3.424321 5.081066 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044062 6.847536 37 H 4.424023 8.743910 11.363579 6.577987 7.298217 38 H 6.770951 10.821194 12.678306 7.984207 8.807343 39 H 7.122504 9.756674 9.744010 5.799753 7.475723 40 H 4.925968 7.377612 7.958808 3.626040 5.627453 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992849 6.128861 43 H 7.371084 2.555354 4.509793 5.768627 5.449570 44 H 4.153621 2.315878 6.154668 3.361514 2.072641 45 H 3.494979 3.844206 6.773014 2.723600 2.043562 46 H 4.209509 4.652276 5.472448 2.627841 5.186467 47 H 3.464366 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438605 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962276 0.000000 11 C 2.203732 1.321983 5.672341 11.349287 2.086854 12 C 2.433713 3.603048 3.376434 10.050674 3.472779 13 C 3.299757 4.420375 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731836 15 C 5.742883 6.943038 3.172541 10.365089 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028374 8.039314 2.306679 7.760709 7.344403 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252538 10.400556 6.487082 1.163107 9.112925 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543029 8.796566 3.732597 4.832374 7.721760 22 C 7.268845 9.520619 4.877818 3.510173 8.339903 23 C 7.197323 9.410071 5.090055 2.592275 8.176548 24 C 6.376970 8.549082 4.252048 3.511257 7.359451 25 C 5.543407 7.742726 2.871082 4.833949 6.659332 26 C 4.030768 4.384341 4.428572 11.349543 4.665394 27 C 4.406732 4.500223 5.184423 11.515257 4.793930 28 C 5.494138 5.080838 6.533952 12.828817 5.644486 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438104 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665670 1.081882 33 H 3.232569 2.148952 6.167531 12.293749 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395271 35 H 5.086419 6.134392 3.322203 10.948505 6.145306 36 H 6.897797 8.927694 3.350617 7.717062 8.197390 37 H 6.908618 9.115396 4.073359 5.635861 8.110798 38 H 8.098096 10.329671 5.836081 3.492405 9.136787 39 H 6.639147 8.699420 4.891987 3.494772 7.502461 40 H 5.135386 7.229820 2.524961 5.648040 6.229189 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263844 8.282895 14.922185 7.144154 43 H 6.722185 6.106761 7.453148 14.707889 6.988171 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766223 9.226173 3.749586 46 H 5.645382 6.978078 2.990737 9.638735 6.678420 47 H 6.640982 7.930861 3.470232 10.544959 7.750376 48 H 6.088564 6.954196 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386763 8.973218 8.930555 8.920798 9.263584 20 C 7.394475 5.368946 5.284207 4.933880 5.478596 21 C 8.381589 6.411698 6.529575 6.146625 6.769436 22 C 9.262754 7.492112 7.596443 7.344965 7.885375 23 C 9.267955 7.684052 7.631081 7.543967 7.934399 24 C 8.384628 6.840159 6.599876 6.599409 6.872786 25 C 7.406809 5.641362 5.344401 5.237348 5.562435 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400232 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131212 5.747412 5.877621 4.951777 5.672071 37 H 8.621486 6.564186 6.821413 6.313047 7.047308 38 H 10.098397 8.352948 8.558055 8.275872 8.864002 39 H 8.636469 7.297534 6.941235 7.075229 7.214651 40 H 6.860297 5.154873 4.628421 4.613571 4.790845 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021261 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769879 7.943545 7.060154 8.909902 7.156931 33 H 5.732497 7.626432 7.224895 11.301376 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521050 8.785499 8.671496 13.629896 9.876667 44 H 3.382591 5.142260 5.011102 9.887904 6.132712 45 H 2.554875 3.925588 3.539286 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574374 5.084863 47 H 2.690678 4.482431 4.395247 9.434626 5.581537 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079491 9.034266 7.925753 6.715114 27 C 8.701206 9.609091 9.364006 8.142005 7.057338 28 C 10.084489 10.992471 10.722787 9.478712 8.418520 29 C 10.848521 11.856179 11.712665 10.522985 9.381390 30 C 10.332883 11.440582 11.459996 10.364858 9.134191 31 C 8.979192 10.110780 10.191783 9.149178 7.886798 32 H 7.930539 8.381523 8.115134 7.353363 6.843893 33 H 9.104132 10.069943 10.132485 9.232158 8.174457 34 H 5.107201 6.002226 5.849498 4.732828 3.539565 35 H 6.804348 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874284 3.395077 2.142937 1.084191 41 H 8.251582 9.044848 8.668637 7.394880 6.411519 42 H 11.925686 12.922285 12.749783 11.539440 10.419774 43 H 11.064784 12.224681 12.326939 11.277443 10.014081 44 H 7.097171 8.255968 8.569511 7.792940 6.556472 45 H 5.425943 6.527289 6.827121 6.108567 4.918118 46 H 6.441719 7.429044 7.308090 6.150812 4.920385 47 H 6.779227 7.935569 8.090673 7.125541 5.813442 48 H 7.832420 8.935365 8.935484 7.822516 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166492 3.691061 4.104809 4.099198 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341451 9.145989 10.516503 11.167006 10.526904 38 H 10.057738 10.632955 12.018651 12.853044 12.391341 39 H 8.148518 8.179888 9.462098 10.598649 10.582435 40 H 5.896228 6.121886 7.460168 8.471821 8.316561 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026387 4.977361 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747111 8.548858 5.221553 5.207273 37 H 9.149651 8.385475 9.278745 5.635448 6.817828 38 H 11.045388 9.135740 10.909079 7.025656 8.942893 39 H 9.444220 7.408448 9.509043 5.021438 8.084458 40 H 7.128772 6.481491 7.589344 2.755684 5.630272 41 H 3.369568 5.286246 4.249568 3.171776 4.523269 42 H 3.390737 7.995262 4.866339 6.933455 6.065733 43 H 2.136404 8.009648 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746286 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712654 2.456981 0.000000 39 H 6.302376 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807123 10.090429 7.331118 5.431310 42 H 11.095783 12.250098 13.924506 11.573579 9.489896 43 H 9.732361 11.175755 13.144299 11.547117 9.237948 44 H 6.033359 7.108776 9.063407 8.308009 6.114563 45 H 4.831129 5.527594 7.345620 6.680181 4.606868 46 H 5.808385 6.877574 8.454213 6.377341 4.041403 47 H 5.372546 6.965293 8.864664 7.544036 5.156735 48 H 6.703198 8.112410 9.924598 8.087617 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190070848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2454 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000025 0.000000377 0.000000128 2 9 0.000000321 0.000000897 0.000000526 3 9 -0.000000127 0.000000588 0.000000026 4 8 -0.000000090 0.000000019 0.000000005 5 7 0.000000549 -0.000000004 0.000000626 6 7 0.000000378 -0.000000417 0.000000141 7 7 0.000000808 -0.000000165 0.000000551 8 7 -0.000000088 -0.000000060 -0.000000067 9 7 -0.000000407 -0.000001816 -0.000000922 10 6 0.000000596 -0.000000611 0.000000590 11 6 0.000000420 -0.000000239 0.000000494 12 6 0.000000446 0.000000261 0.000000357 13 6 0.000000080 0.000000288 0.000000155 14 6 -0.000000059 0.000000471 0.000000023 15 6 -0.000000423 0.000000697 -0.000000182 16 6 -0.000000209 0.000000318 0.000000026 17 6 -0.000000024 0.000000028 -0.000000127 18 6 -0.000000134 -0.000000230 -0.000000193 19 6 -0.000000438 -0.000001495 -0.000000870 20 6 -0.000000230 -0.000000504 -0.000000457 21 6 -0.000000159 -0.000000754 -0.000000371 22 6 -0.000000253 -0.000001047 -0.000000485 23 6 -0.000000262 -0.000001226 -0.000000642 24 6 -0.000000384 -0.000000980 -0.000000676 25 6 -0.000000371 -0.000000612 -0.000000523 26 6 0.000000070 0.000000524 0.000000130 27 6 -0.000000071 0.000000457 0.000000114 28 6 -0.000000072 0.000000696 0.000000140 29 6 0.000000092 0.000000944 0.000000339 30 6 0.000000144 0.000001040 0.000000538 31 6 0.000000150 0.000000826 0.000000388 32 1 0.000000697 -0.000000781 0.000000417 33 1 0.000000678 0.000000285 0.000000702 34 1 -0.000000126 -0.000000052 -0.000000148 35 1 0.000000044 0.000000727 0.000000224 36 1 -0.000000110 -0.000000044 -0.000000102 37 1 -0.000000049 -0.000000676 -0.000000232 38 1 -0.000000171 -0.000001230 -0.000000516 39 1 -0.000000484 -0.000001069 -0.000000792 40 1 -0.000000364 -0.000000513 -0.000000486 41 1 -0.000000164 0.000000252 -0.000000058 42 1 0.000000071 0.000001132 0.000000387 43 1 0.000000267 0.000001269 0.000000617 44 1 0.000000451 0.000000323 0.000000570 45 1 0.000000328 -0.000000006 0.000000278 46 1 -0.000000457 0.000000478 -0.000000305 47 1 -0.000000466 0.000000794 -0.000000225 48 1 -0.000000373 0.000000839 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000530 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 0.000000040 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= -8.55D-11 DEPred=-1.23D-11 R= 6.97D+00 Trust test= 6.97D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.15402952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.271189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682215 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922798 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904848 7.986689 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069888 8.959579 37 1 0 -1.020145 6.779494 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950907 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675142 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212566 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271993 3.817854 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981844 7.997371 8.968443 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928167 6.837470 4.794719 3.124972 33 H 6.782696 3.424329 5.081038 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743989 5.799727 7.475663 40 H 4.925973 7.377589 7.958784 3.626003 5.627385 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315877 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186464 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268860 9.520635 4.877820 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793939 28 C 5.494154 5.080837 6.533952 12.828817 5.644499 29 C 6.186651 5.536353 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073366 5.635860 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136821 39 H 6.639074 8.699333 4.891983 3.494772 7.502372 40 H 5.135305 7.229731 2.524955 5.648040 6.229098 41 H 4.196352 4.568172 4.926723 10.706383 4.597910 42 H 7.135027 6.263850 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934404 24 C 8.384582 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863998 39 H 8.636397 7.297497 6.941212 7.075225 7.214666 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272425 9.759359 6.901864 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034266 7.925741 6.715101 27 C 8.701220 9.609103 9.364006 8.141993 7.057325 28 C 10.084502 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381533 8.115106 7.353295 6.843829 33 H 9.104160 10.069963 10.132475 9.232117 8.174417 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308097 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632973 12.018670 12.853063 12.391359 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149677 8.385525 9.278802 5.635470 6.817837 38 H 11.045406 9.135772 10.909118 7.025671 8.942898 39 H 9.444199 7.408347 9.508977 5.021417 8.084452 40 H 7.128748 6.481394 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249541 3.171777 4.523268 42 H 3.390737 7.995283 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247581 7.421936 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431280 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237927 44 H 6.033374 7.108824 9.063440 8.307975 6.114524 45 H 4.831140 5.527643 7.345654 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377360 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566950 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556903 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191482720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000069 0.000000418 0.000000028 2 9 0.000000240 0.000000921 0.000000542 3 9 -0.000000168 0.000000604 0.000000040 4 8 -0.000000075 0.000000059 -0.000000116 5 7 0.000000504 -0.000000088 0.000000242 6 7 0.000000526 -0.000000392 0.000000477 7 7 0.000000599 -0.000000303 0.000000534 8 7 -0.000000237 -0.000000017 -0.000000180 9 7 -0.000000476 -0.000001780 -0.000000986 10 6 0.000000628 -0.000000576 0.000000411 11 6 0.000000728 0.000000154 0.000000711 12 6 0.000000257 0.000000044 0.000000374 13 6 0.000000050 0.000000335 0.000000119 14 6 -0.000000125 0.000000535 0.000000083 15 6 -0.000000319 0.000000647 -0.000000136 16 6 0.000000005 0.000000230 -0.000000039 17 6 -0.000000098 -0.000000023 -0.000000048 18 6 -0.000000131 -0.000000153 -0.000000230 19 6 -0.000000319 -0.000001569 -0.000000759 20 6 -0.000000212 -0.000000548 -0.000000292 21 6 -0.000000126 -0.000000723 -0.000000362 22 6 -0.000000195 -0.000001058 -0.000000534 23 6 -0.000000410 -0.000001144 -0.000000704 24 6 -0.000000416 -0.000000986 -0.000000707 25 6 -0.000000308 -0.000000716 -0.000000496 26 6 0.000000055 0.000000536 0.000000294 27 6 -0.000000053 0.000000471 0.000000085 28 6 -0.000000009 0.000000647 0.000000178 29 6 0.000000048 0.000000982 0.000000352 30 6 0.000000195 0.000001043 0.000000427 31 6 0.000000209 0.000000811 0.000000436 32 1 0.000000653 -0.000000790 0.000000380 33 1 0.000000662 0.000000224 0.000000718 34 1 -0.000000083 -0.000000111 -0.000000112 35 1 -0.000000020 0.000000687 0.000000219 36 1 -0.000000057 -0.000000063 -0.000000068 37 1 -0.000000056 -0.000000620 -0.000000238 38 1 -0.000000152 -0.000001212 -0.000000505 39 1 -0.000000487 -0.000001098 -0.000000789 40 1 -0.000000396 -0.000000500 -0.000000540 41 1 -0.000000116 0.000000228 -0.000000069 42 1 0.000000070 0.000001116 0.000000409 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000437 0.000000367 0.000000492 45 1 0.000000336 -0.000000013 0.000000340 46 1 -0.000000499 0.000000479 -0.000000324 47 1 -0.000000484 0.000000814 -0.000000204 48 1 -0.000000372 0.000000876 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000026 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= 3.46D-11 DEPred=-1.27D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.04494914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.696186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386542 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111876 11.211065 5.092800 6 7 0 2.119617 10.938335 5.949378 7 7 0 2.690757 12.639406 4.570852 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765259 4.201916 11.975029 10 6 0 3.039175 11.819614 5.596137 11 6 0 1.470165 12.222807 4.280612 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342814 4.378002 15 6 0 -1.367100 7.117276 3.454777 16 6 0 -1.474114 7.894577 5.808751 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110076 6.365487 10.063857 22 6 0 0.820339 5.789967 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993489 11.875804 6.102691 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020126 6.779531 10.485428 38 1 0 0.631349 5.743174 11.980535 39 1 0 3.191584 4.950864 8.610002 40 1 0 1.514936 5.971681 7.106320 41 1 0 1.959753 8.677237 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515249 3.636676 48 1 0 -1.369384 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610907 2.849373 0.000000 6 N 5.931009 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675145 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212566 5.853089 6.192066 4.070752 2.082825 11 C 6.597607 4.029091 5.272001 3.817864 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075902 7.048703 22 C 6.074299 9.959003 11.629705 6.963133 7.959510 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905934 5.611660 7.147310 25 C 4.981842 7.997377 8.968449 4.473590 6.123608 26 C 5.266992 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928161 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743923 11.363590 6.578000 7.298244 38 H 6.770950 10.821203 12.678315 7.984217 8.807363 39 H 7.122506 9.756665 9.743999 5.799741 7.475695 40 H 4.925970 7.377601 7.958796 3.626021 5.627421 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153628 2.315878 6.154668 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472445 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186727 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349282 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039319 2.306679 7.760709 7.344406 18 C 5.242644 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400550 6.487083 1.163107 9.112918 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543043 8.796582 3.732599 4.832374 7.721776 22 C 7.268857 9.520631 4.877819 3.510173 8.339915 23 C 7.197319 9.410065 5.090055 2.592275 8.176543 24 C 6.376950 8.549059 4.252047 3.511258 7.359427 25 C 5.543386 7.742704 2.871081 4.833950 6.659309 26 C 4.030771 4.384340 4.428572 11.349543 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494144 5.080837 6.533952 12.828817 5.644490 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220031 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717064 8.197394 37 H 6.908645 9.115427 4.073363 5.635861 8.110828 38 H 8.098116 10.329694 5.836083 3.492406 9.136809 39 H 6.639115 8.699382 4.891985 3.494772 7.502422 40 H 5.135348 7.229780 2.524958 5.648040 6.229148 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144159 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088088 10.981602 4.117854 45 H 2.521033 4.186617 2.766222 9.226173 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973218 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381604 6.411710 6.529583 6.146627 6.769434 22 C 9.262766 7.492123 7.596449 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934401 24 C 8.384609 6.840148 6.599870 6.599408 6.872790 25 C 7.406789 5.641350 5.344394 5.237346 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747417 5.877623 4.951777 5.672068 37 H 8.621515 6.564209 6.821426 6.313051 7.047305 38 H 10.098418 8.352964 8.558064 8.275875 8.864000 39 H 8.636437 7.297516 6.941224 7.075227 7.214658 40 H 6.860262 5.154850 4.628406 4.613568 4.790854 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021262 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909894 7.156928 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539289 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395246 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715108 27 C 8.701213 9.609097 9.364006 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856185 11.712666 10.522979 9.381385 30 C 10.332890 11.440588 11.459996 10.364852 9.134186 31 C 8.979198 10.110786 10.191784 9.149173 7.886792 32 H 7.930554 8.381535 8.115127 7.353336 6.843867 33 H 9.104147 10.069955 10.132483 9.232140 8.174440 34 H 5.107208 6.002231 5.849499 4.732822 3.539557 35 H 6.804350 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668637 7.394874 6.411512 42 H 11.925692 12.922291 12.749783 11.539435 10.419769 43 H 11.064790 12.224687 12.326940 11.277438 10.014076 44 H 7.097184 8.255978 8.569512 7.792931 6.556462 45 H 5.425957 6.527300 6.827122 6.108557 4.918106 46 H 6.441718 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935565 8.090675 7.125549 5.813449 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625554 6.449298 7.212615 7.220847 33 H 3.166486 3.691053 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341463 9.146000 10.516515 11.167018 10.526916 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148507 8.179876 9.462087 10.598639 10.582425 40 H 5.896215 6.121872 7.460155 8.471809 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859562 8.747114 8.548866 5.221554 5.207273 37 H 9.149664 8.385506 9.278774 5.635459 6.817832 38 H 11.045397 9.135763 10.909100 7.025664 8.942895 39 H 9.444210 7.408404 9.509014 5.021428 8.084455 40 H 7.128760 6.481448 7.589312 2.755666 5.630268 41 H 3.369568 5.286250 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124306 6.557336 4.578000 44 H 2.810311 5.155505 2.679643 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247583 7.421938 6.262556 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807134 10.090438 7.331106 5.431295 42 H 11.095783 12.250109 13.924515 11.573569 9.489885 43 H 9.732362 11.175767 13.144308 11.547108 9.237937 44 H 6.033365 7.108799 9.063423 8.307992 6.114543 45 H 4.831135 5.527618 7.345637 6.680163 4.606844 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556901 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190186716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000040 0.000000386 0.000000101 2 9 0.000000296 0.000000902 0.000000548 3 9 -0.000000145 0.000000595 0.000000034 4 8 -0.000000067 0.000000018 -0.000000022 5 7 0.000000472 -0.000000045 0.000000496 6 7 0.000000478 -0.000000420 0.000000270 7 7 0.000000730 -0.000000248 0.000000581 8 7 -0.000000140 -0.000000040 -0.000000116 9 7 -0.000000466 -0.000001780 -0.000000976 10 6 0.000000602 -0.000000555 0.000000509 11 6 0.000000598 -0.000000082 0.000000553 12 6 0.000000353 0.000000166 0.000000365 13 6 0.000000068 0.000000297 0.000000147 14 6 -0.000000072 0.000000504 0.000000046 15 6 -0.000000386 0.000000678 -0.000000169 16 6 -0.000000108 0.000000289 0.000000011 17 6 -0.000000065 0.000000004 -0.000000086 18 6 -0.000000142 -0.000000200 -0.000000214 19 6 -0.000000252 -0.000001610 -0.000000701 20 6 -0.000000220 -0.000000528 -0.000000382 21 6 -0.000000161 -0.000000741 -0.000000403 22 6 -0.000000318 -0.000001022 -0.000000474 23 6 -0.000000365 -0.000001166 -0.000000712 24 6 -0.000000372 -0.000000973 -0.000000772 25 6 -0.000000379 -0.000000624 -0.000000518 26 6 0.000000038 0.000000539 0.000000185 27 6 -0.000000045 0.000000460 0.000000082 28 6 -0.000000051 0.000000682 0.000000150 29 6 0.000000075 0.000000957 0.000000348 30 6 0.000000174 0.000001038 0.000000489 31 6 0.000000165 0.000000822 0.000000400 32 1 0.000000667 -0.000000787 0.000000400 33 1 0.000000655 0.000000264 0.000000689 34 1 -0.000000125 -0.000000065 -0.000000128 35 1 0.000000019 0.000000721 0.000000216 36 1 -0.000000087 -0.000000047 -0.000000103 37 1 -0.000000043 -0.000000667 -0.000000232 38 1 -0.000000154 -0.000001236 -0.000000493 39 1 -0.000000463 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000507 -0.000000499 41 1 -0.000000149 0.000000246 -0.000000064 42 1 0.000000071 0.000001126 0.000000397 43 1 0.000000268 0.000001264 0.000000627 44 1 0.000000436 0.000000349 0.000000532 45 1 0.000000334 -0.000000015 0.000000301 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000473 0.000000804 -0.000000216 48 1 -0.000000372 0.000000853 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000528 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 0.000000029 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= 1.32D-11 DEPred=-3.70D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.82456895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.347694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697039 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045696 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690777 12.639387 4.570847 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039184 11.819602 5.596142 11 6 0 1.470184 12.222793 4.280604 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365457 10.063854 22 6 0 0.820325 5.789940 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922809 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102702 33 1 0 0.819238 12.621140 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020155 6.779474 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971738 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832313 45 1 0 -0.255088 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191590 6.206965 3.088519 1.350426 7 N 7.631360 5.337293 5.675141 4.507055 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380977 9 N 9.349678 12.700827 13.150264 9.016920 10.175142 10 C 7.212570 5.853095 6.192076 4.070749 2.082825 11 C 6.597618 4.029097 5.271992 3.817852 1.345972 12 C 4.088578 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297211 9.317114 9.905926 5.611649 7.147282 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929466 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928166 6.837472 4.794720 3.124972 33 H 6.782700 3.424328 5.081034 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743943 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807390 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377583 7.958777 3.625993 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438593 0.000000 9 N 9.186713 11.276843 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672332 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028377 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549237 19 C 8.252521 10.400531 6.487083 1.163107 9.112899 20 C 5.632507 7.872632 2.462875 5.393383 6.856310 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339926 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376914 8.549016 4.252045 3.511258 7.359383 25 C 5.543349 7.742663 2.871078 4.833950 6.659266 26 C 4.030779 4.384340 4.428572 11.349543 4.665401 27 C 4.406748 4.500217 5.184423 11.515258 4.793940 28 C 5.494156 5.080836 6.533952 12.828818 5.644500 29 C 6.186652 5.536352 7.209795 13.920857 6.317579 30 C 5.925642 5.438111 6.691542 13.794184 6.220041 31 C 4.916587 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897802 8.927708 3.350617 7.717067 8.197397 37 H 6.908683 9.115470 4.073368 5.635860 8.110868 38 H 8.098142 10.329723 5.836086 3.492406 9.136836 39 H 6.639060 8.699316 4.891982 3.494773 7.502355 40 H 5.135287 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135028 6.263849 8.282896 14.922185 7.144171 43 H 6.722196 6.106772 7.453148 14.707889 6.988184 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470235 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818325 3.915602 4.672956 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386746 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381625 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596459 7.344970 7.885373 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872798 25 C 7.406756 5.641332 5.344383 5.237344 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376789 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951776 5.672064 37 H 8.621558 6.564244 6.821446 6.313058 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214669 40 H 6.860205 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701049 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943545 7.060145 8.909870 7.156916 33 H 5.732499 7.626450 7.224900 11.301362 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440597 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930568 8.381544 8.115107 7.353286 6.843820 33 H 9.104169 10.069971 10.132475 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255995 8.569513 7.792917 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090678 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449312 7.212630 7.220859 33 H 3.166475 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018675 12.853068 12.391365 39 H 8.148490 8.179859 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781308 3.478077 0.000000 36 H 7.859565 8.747113 8.548880 5.221555 5.207273 37 H 9.149683 8.385544 9.278818 5.635475 6.817840 38 H 11.045411 9.135789 10.909130 7.025676 8.942900 39 H 9.444194 7.408329 9.508963 5.021411 8.084450 40 H 7.128742 6.481375 7.589260 2.755638 5.630263 41 H 3.369568 5.286259 4.249537 3.171777 4.523268 42 H 3.390737 7.995284 4.866319 6.933455 6.065734 43 H 2.136404 8.009664 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557234 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573553 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114513 45 H 4.831144 5.527657 7.345663 6.680137 4.606810 46 H 5.808379 6.877565 8.454208 6.377365 4.041434 47 H 5.372533 6.965267 8.864646 7.544066 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190906050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2748 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000079 0.000000410 0.000000050 2 9 0.000000250 0.000000915 0.000000536 3 9 -0.000000159 0.000000602 0.000000033 4 8 -0.000000065 0.000000051 -0.000000108 5 7 0.000000482 -0.000000176 0.000000342 6 7 0.000000475 -0.000000364 0.000000373 7 7 0.000000736 -0.000000305 0.000000632 8 7 -0.000000236 0.000000006 -0.000000232 9 7 -0.000000480 -0.000001773 -0.000000990 10 6 0.000000636 -0.000000521 0.000000379 11 6 0.000000664 0.000000095 0.000000704 12 6 0.000000291 0.000000106 0.000000385 13 6 0.000000034 0.000000330 0.000000127 14 6 -0.000000127 0.000000540 0.000000083 15 6 -0.000000326 0.000000645 -0.000000138 16 6 0.000000058 0.000000207 -0.000000001 17 6 -0.000000144 -0.000000011 -0.000000041 18 6 -0.000000152 -0.000000140 -0.000000268 19 6 -0.000000389 -0.000001529 -0.000000820 20 6 -0.000000191 -0.000000561 -0.000000270 21 6 -0.000000145 -0.000000721 -0.000000345 22 6 -0.000000140 -0.000001087 -0.000000543 23 6 -0.000000373 -0.000001166 -0.000000679 24 6 -0.000000406 -0.000000997 -0.000000636 25 6 -0.000000294 -0.000000712 -0.000000519 26 6 0.000000053 0.000000541 0.000000269 27 6 -0.000000056 0.000000472 0.000000090 28 6 -0.000000011 0.000000646 0.000000195 29 6 0.000000044 0.000000986 0.000000350 30 6 0.000000193 0.000001041 0.000000437 31 6 0.000000206 0.000000808 0.000000443 32 1 0.000000644 -0.000000794 0.000000378 33 1 0.000000627 0.000000248 0.000000677 34 1 -0.000000088 -0.000000107 -0.000000116 35 1 -0.000000018 0.000000688 0.000000218 36 1 -0.000000052 -0.000000059 -0.000000077 37 1 -0.000000052 -0.000000618 -0.000000239 38 1 -0.000000153 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000401 -0.000000505 -0.000000538 41 1 -0.000000120 0.000000230 -0.000000071 42 1 0.000000071 0.000001118 0.000000403 43 1 0.000000265 0.000001256 0.000000636 44 1 0.000000438 0.000000358 0.000000493 45 1 0.000000339 -0.000000012 0.000000321 46 1 -0.000000496 0.000000477 -0.000000323 47 1 -0.000000482 0.000000813 -0.000000205 48 1 -0.000000372 0.000000875 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000025 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.46D-11 DEPred=-7.35D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.17089845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.540179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690763 12.639401 4.570852 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222803 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264259 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656571 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102694 33 1 0 0.819218 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142133 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631344 5.743163 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573380 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255089 10.114674 6.144217 46 1 0 -0.485813 6.497250 3.634456 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889966 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206954 3.088517 1.350426 7 N 7.631356 5.337288 5.675145 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349677 12.700827 13.150263 9.016920 10.175147 10 C 7.212568 5.853090 6.192068 4.070751 2.082826 11 C 6.597611 4.029093 5.272000 3.817861 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007225 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998005 6.928162 6.837459 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847543 37 H 4.424022 8.743927 11.363594 6.578004 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377597 7.958791 3.626015 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154667 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276856 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962261 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711595 6.433658 1.304840 8.894367 5.985056 17 C 6.028377 8.039320 2.306679 7.760710 7.344407 18 C 5.242643 7.370881 1.378628 6.862795 6.549240 19 C 8.252529 10.400543 6.487083 1.163107 9.112912 20 C 5.632511 7.872636 2.462875 5.393382 6.856316 21 C 6.543046 8.796585 3.732600 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339916 23 C 7.197315 9.410060 5.090055 2.592275 8.176537 24 C 6.376940 8.549047 4.252046 3.511258 7.359415 25 C 5.543376 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384341 4.428572 11.349542 4.665397 27 C 4.406739 4.500221 5.184423 11.515257 4.793934 28 C 5.494146 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317571 30 C 5.925635 5.438107 6.691542 13.794183 6.220033 31 C 4.916582 4.881695 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359919 9.665652 1.081882 33 H 3.232569 2.148952 6.167528 12.293740 3.146768 34 H 3.251702 5.040932 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908653 9.115435 4.073364 5.635861 8.110836 38 H 8.098121 10.329699 5.836084 3.492406 9.136814 39 H 6.639100 8.699365 4.891984 3.494772 7.502404 40 H 5.135333 7.229763 2.524957 5.648040 6.229130 41 H 4.196345 4.568177 4.926722 10.706383 4.597906 42 H 7.135019 6.263847 8.282895 14.922184 7.144162 43 H 6.722190 6.106766 7.453148 14.707888 6.988177 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930858 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885375 23 C 9.267947 7.684052 7.631081 7.543968 7.934403 24 C 8.384599 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744891 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714873 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636423 7.297509 6.941220 7.075226 7.214662 40 H 6.860248 5.154842 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084846 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060150 8.909886 7.156924 33 H 5.732498 7.626442 7.224898 11.301368 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395246 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722787 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930556 8.381535 8.115120 7.353322 6.843854 33 H 9.104151 10.069957 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922292 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255982 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635149 5.625556 6.449301 7.212618 7.220850 33 H 3.166485 3.691049 4.104797 4.099189 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341467 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896210 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733132 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026382 4.977353 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747115 8.548870 5.221555 5.207273 37 H 9.149668 8.385514 9.278783 5.635462 6.817834 38 H 11.045400 9.135767 10.909106 7.025667 8.942896 39 H 9.444206 7.408384 9.509001 5.021424 8.084454 40 H 7.128756 6.481429 7.589300 2.755659 5.630267 41 H 3.369568 5.286251 4.249555 3.171776 4.523268 42 H 3.390737 7.995272 4.866331 6.933455 6.065733 43 H 2.136404 8.009655 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021670 46 H 4.247582 7.421937 6.262554 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063428 8.307986 6.114535 45 H 4.831138 5.527626 7.345642 6.680156 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703194 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190455076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3148 761. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000392 0.000000101 2 9 0.000000308 0.000000897 0.000000536 3 9 -0.000000133 0.000000593 0.000000024 4 8 -0.000000086 0.000000016 -0.000000006 5 7 0.000000601 -0.000000055 0.000000583 6 7 0.000000360 -0.000000392 0.000000156 7 7 0.000000817 -0.000000170 0.000000558 8 7 -0.000000163 -0.000000037 -0.000000103 9 7 -0.000000413 -0.000001813 -0.000000928 10 6 0.000000599 -0.000000614 0.000000570 11 6 0.000000427 -0.000000181 0.000000550 12 6 0.000000402 0.000000233 0.000000377 13 6 0.000000065 0.000000295 0.000000134 14 6 -0.000000072 0.000000500 0.000000032 15 6 -0.000000391 0.000000681 -0.000000174 16 6 -0.000000071 0.000000283 0.000000023 17 6 -0.000000059 0.000000007 -0.000000081 18 6 -0.000000128 -0.000000197 -0.000000242 19 6 -0.000000493 -0.000001461 -0.000000917 20 6 -0.000000219 -0.000000530 -0.000000386 21 6 -0.000000152 -0.000000747 -0.000000361 22 6 -0.000000191 -0.000001076 -0.000000515 23 6 -0.000000268 -0.000001226 -0.000000631 24 6 -0.000000390 -0.000000986 -0.000000625 25 6 -0.000000347 -0.000000641 -0.000000520 26 6 0.000000049 0.000000537 0.000000165 27 6 -0.000000066 0.000000464 0.000000103 28 6 -0.000000055 0.000000678 0.000000166 29 6 0.000000076 0.000000961 0.000000335 30 6 0.000000161 0.000001041 0.000000505 31 6 0.000000169 0.000000811 0.000000416 32 1 0.000000689 -0.000000777 0.000000404 33 1 0.000000672 0.000000277 0.000000689 34 1 -0.000000120 -0.000000060 -0.000000142 35 1 0.000000021 0.000000720 0.000000217 36 1 -0.000000091 -0.000000050 -0.000000098 37 1 -0.000000051 -0.000000661 -0.000000234 38 1 -0.000000169 -0.000001223 -0.000000522 39 1 -0.000000494 -0.000001073 -0.000000793 40 1 -0.000000375 -0.000000508 -0.000000503 41 1 -0.000000152 0.000000249 -0.000000068 42 1 0.000000072 0.000001128 0.000000392 43 1 0.000000267 0.000001266 0.000000623 44 1 0.000000442 0.000000331 0.000000539 45 1 0.000000327 -0.000000014 0.000000287 46 1 -0.000000470 0.000000478 -0.000000311 47 1 -0.000000472 0.000000802 -0.000000217 48 1 -0.000000372 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 0.000000030 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= -4.73D-11 DEPred=-4.54D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.43183797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 -0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 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0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.239400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949386 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596144 11 6 0 1.470186 12.222791 4.280606 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771735 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820324 5.789940 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347905 9.013794 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819241 12.621139 3.514911 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959577 37 1 0 -1.020157 6.779471 10.485422 38 1 0 0.631322 5.743121 11.980528 39 1 0 3.191616 4.950932 8.610012 40 1 0 1.514965 5.971742 7.106329 41 1 0 1.959747 8.677231 2.417917 42 1 0 0.455424 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597619 4.029099 5.271992 3.817852 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963143 7.959524 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317114 9.905925 5.611649 7.147278 25 C 4.981844 7.997367 8.968440 4.473576 6.123575 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081034 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743943 11.363608 6.578019 7.298284 38 H 6.770949 10.821217 12.678330 7.984231 8.807389 39 H 7.122508 9.756649 9.743982 5.799720 7.475645 40 H 4.925974 7.377582 7.958776 3.625992 5.627365 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390144 6.573533 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420369 2.971711 10.014503 4.295687 14 C 4.610606 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543059 8.796600 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376909 8.549010 4.252045 3.511258 7.359376 25 C 5.543344 7.742658 2.871078 4.833950 6.659260 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515257 4.793941 28 C 5.494157 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536354 7.209795 13.920857 6.317581 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908683 9.115470 4.073368 5.635860 8.110867 38 H 8.098141 10.329722 5.836086 3.492406 9.136834 39 H 6.639054 8.699309 4.891982 3.494772 7.502347 40 H 5.135281 7.229707 2.524953 5.648040 6.229072 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144173 43 H 6.722198 6.106774 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750373 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386742 8.973215 8.930555 8.920800 9.263592 20 C 7.394469 5.368950 5.284209 4.933881 5.478599 21 C 8.381624 6.411731 6.529595 6.146631 6.769432 22 C 9.262780 7.492138 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384570 6.840131 6.599859 6.599407 6.872800 25 C 7.406752 5.641331 5.344382 5.237345 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621559 6.564246 6.821447 6.313058 7.047300 38 H 10.098447 8.352990 8.558079 8.275879 8.863997 39 H 8.636378 7.297486 6.941206 7.075224 7.214671 40 H 6.860200 5.154813 4.628382 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011114 9.887904 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084506 10.992486 10.722789 9.478697 8.418504 29 C 10.848538 11.856194 11.712666 10.522971 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134176 31 C 8.979209 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381540 8.115100 7.353278 6.843813 33 H 9.104169 10.069970 10.132473 9.232106 8.174407 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097207 8.255996 8.569513 7.792917 6.556447 45 H 5.425980 6.527319 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150831 4.920405 47 H 6.779213 7.935559 8.090679 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212632 7.220861 33 H 3.166475 3.691033 4.104781 4.099178 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146020 10.516534 11.167037 10.526936 38 H 10.057762 10.632979 12.018675 12.853068 12.391365 39 H 8.148489 8.179858 9.462070 10.598622 10.582409 40 H 5.896193 6.121849 7.460135 8.471790 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149684 8.385543 9.278819 5.635476 6.817840 38 H 11.045412 9.135786 10.909130 7.025677 8.942900 39 H 9.444193 7.408320 9.508959 5.021410 8.084450 40 H 7.128741 6.481366 7.589256 2.755637 5.630263 41 H 3.369568 5.286260 4.249536 3.171777 4.523268 42 H 3.390737 7.995287 4.866320 6.933455 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421936 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331088 5.431271 42 H 11.095784 12.250128 13.924530 11.573553 9.489867 43 H 9.732365 11.175787 13.144322 11.547092 9.237920 44 H 6.033380 7.108838 9.063451 8.307965 6.114512 45 H 4.831145 5.527658 7.345665 6.680135 4.606808 46 H 5.808378 6.877565 8.454209 6.377367 4.041436 47 H 5.372532 6.965267 8.864646 7.544069 5.156776 48 H 6.703190 8.112404 9.924595 8.087634 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191347853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2252 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2102 284. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000402 0.000000064 2 9 0.000000246 0.000000916 0.000000536 3 9 -0.000000163 0.000000604 0.000000041 4 8 -0.000000053 0.000000048 -0.000000108 5 7 0.000000421 -0.000000174 0.000000338 6 7 0.000000524 -0.000000423 0.000000439 7 7 0.000000693 -0.000000377 0.000000689 8 7 -0.000000205 -0.000000004 -0.000000235 9 7 -0.000000498 -0.000001762 -0.000001006 10 6 0.000000649 -0.000000419 0.000000290 11 6 0.000000755 0.000000168 0.000000662 12 6 0.000000264 0.000000084 0.000000371 13 6 0.000000026 0.000000299 0.000000136 14 6 -0.000000120 0.000000532 0.000000088 15 6 -0.000000340 0.000000655 -0.000000136 16 6 -0.000000001 0.000000230 -0.000000032 17 6 -0.000000145 -0.000000003 -0.000000052 18 6 -0.000000166 -0.000000158 -0.000000208 19 6 -0.000000217 -0.000001635 -0.000000664 20 6 -0.000000197 -0.000000556 -0.000000283 21 6 -0.000000167 -0.000000705 -0.000000367 22 6 -0.000000263 -0.000001026 -0.000000506 23 6 -0.000000408 -0.000001147 -0.000000714 24 6 -0.000000394 -0.000000990 -0.000000765 25 6 -0.000000326 -0.000000692 -0.000000540 26 6 0.000000058 0.000000540 0.000000274 27 6 -0.000000030 0.000000463 0.000000069 28 6 -0.000000025 0.000000662 0.000000175 29 6 0.000000051 0.000000976 0.000000363 30 6 0.000000204 0.000001036 0.000000435 31 6 0.000000177 0.000000834 0.000000416 32 1 0.000000620 -0.000000807 0.000000375 33 1 0.000000626 0.000000242 0.000000692 34 1 -0.000000092 -0.000000107 -0.000000114 35 1 -0.000000012 0.000000691 0.000000220 36 1 -0.000000049 -0.000000056 -0.000000086 37 1 -0.000000033 -0.000000614 -0.000000239 38 1 -0.000000142 -0.000001199 -0.000000483 39 1 -0.000000479 -0.000001124 -0.000000794 40 1 -0.000000401 -0.000000520 -0.000000534 41 1 -0.000000119 0.000000228 -0.000000063 42 1 0.000000070 0.000001117 0.000000409 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000436 0.000000362 0.000000497 45 1 0.000000337 -0.000000016 0.000000344 46 1 -0.000000488 0.000000475 -0.000000321 47 1 -0.000000476 0.000000815 -0.000000208 48 1 -0.000000371 0.000000874 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000529 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 0.000000039 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= 7.55D-11 DEPred=-5.24D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.21353321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.305474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978180 6.697037 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949378 7 7 0 2.690755 12.639408 4.570856 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819613 5.596139 11 6 0 1.470163 12.222809 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378001 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365496 10.063858 22 6 0 0.820343 5.789977 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266329 5.347856 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102692 33 1 0 0.819208 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020118 6.779548 10.485428 38 1 0 0.631357 5.743191 11.980537 39 1 0 3.191577 4.950848 8.610000 40 1 0 1.514929 5.971665 7.106317 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206949 3.088515 1.350426 7 N 7.631352 5.337287 5.675147 4.507066 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016920 10.175150 10 C 7.212566 5.853089 6.192065 4.070752 2.082825 11 C 6.597606 4.029092 5.272004 3.817866 1.345972 12 C 4.088570 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833264 6.075899 7.048695 22 C 6.074299 9.958999 11.629702 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928160 6.837453 4.794720 3.124972 33 H 6.782685 3.424323 5.081061 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424023 8.743917 11.363585 6.577994 7.298230 38 H 6.770951 10.821199 12.678311 7.984212 8.807352 39 H 7.122505 9.756669 9.744004 5.799746 7.475705 40 H 4.925969 7.377605 7.958801 3.626029 5.627433 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844205 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050673 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400548 6.487083 1.163107 9.112916 20 C 5.632511 7.872637 2.462875 5.393382 6.856317 21 C 6.543034 8.796572 3.732598 4.832375 7.721766 22 C 7.268849 9.520622 4.877818 3.510173 8.339906 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376955 8.549065 4.252047 3.511258 7.359433 25 C 5.543392 7.742710 2.871082 4.833950 6.659315 26 C 4.030770 4.384342 4.428572 11.349542 4.665395 27 C 4.406735 4.500223 5.184423 11.515257 4.793932 28 C 5.494142 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317568 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916580 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359921 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293743 3.146768 34 H 3.251702 5.040936 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908631 9.115411 4.073361 5.635862 8.110812 38 H 8.098104 10.329681 5.836082 3.492406 9.136795 39 H 6.639125 8.699394 4.891986 3.494772 7.502434 40 H 5.135362 7.229794 2.524960 5.648040 6.229162 41 H 4.196341 4.568181 4.926723 10.706383 4.597904 42 H 7.135015 6.263847 8.282895 14.922185 7.144158 43 H 6.722188 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088088 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088565 6.954195 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672960 18 C 6.677296 4.387639 4.271198 3.671004 4.347086 19 C 10.386757 8.973217 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381595 6.411704 6.529579 6.146626 6.769435 22 C 9.262758 7.492117 7.596446 7.344966 7.885375 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384614 6.840152 6.599872 6.599409 6.872790 25 C 7.406796 5.641354 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621501 6.564198 6.821420 6.313049 7.047307 38 H 10.098406 8.352956 8.558059 8.275874 8.864002 39 H 8.636448 7.297523 6.941229 7.075228 7.214657 40 H 6.860275 5.154860 4.628412 4.613570 4.790852 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769877 7.943545 7.060151 8.909891 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382594 5.142266 5.011105 9.887904 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485697 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079494 9.034266 7.925749 6.715110 27 C 8.701210 9.609094 9.364006 8.142001 7.057335 28 C 10.084493 10.992474 10.722787 9.478709 8.418517 29 C 10.848525 11.856182 11.712665 10.522982 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149175 7.886794 32 H 7.930543 8.381525 8.115125 7.353342 6.843873 33 H 9.104138 10.069947 10.132481 9.232146 8.174446 34 H 5.107205 6.002229 5.849498 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394876 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064787 12.224683 12.326939 11.277440 10.014078 44 H 7.097178 8.255973 8.569511 7.792934 6.556466 45 H 5.425950 6.527295 6.827121 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150818 4.920391 47 H 6.779225 7.935568 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212614 7.220846 33 H 3.166490 3.691057 4.104805 4.099195 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341457 9.145995 10.516509 11.167012 10.526910 38 H 10.057743 10.632960 12.018656 12.853049 12.391346 39 H 8.148512 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121878 7.460161 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747113 8.548864 5.221554 5.207273 37 H 9.149657 8.385489 9.278760 5.635454 6.817830 38 H 11.045393 9.135748 10.909089 7.025660 8.942894 39 H 9.444214 7.408417 9.509024 5.021432 8.084456 40 H 7.128766 6.481462 7.589325 2.755674 5.630270 41 H 3.369568 5.286248 4.249563 3.171776 4.523269 42 H 3.390737 7.995267 4.866337 6.933455 6.065733 43 H 2.136404 8.009652 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108170 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331112 5.431302 42 H 11.095783 12.250104 13.924511 11.573573 9.489890 43 H 9.732362 11.175761 13.144303 11.547112 9.237942 44 H 6.033365 7.108789 9.063415 8.307999 6.114551 45 H 4.831134 5.527606 7.345629 6.680170 4.606854 46 H 5.808383 6.877572 8.454213 6.377348 4.041412 47 H 5.372543 6.965288 8.864661 7.544045 5.156746 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190252103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2040 59. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000014 0.000000371 0.000000122 2 9 0.000000315 0.000000897 0.000000533 3 9 -0.000000132 0.000000591 0.000000032 4 8 -0.000000077 0.000000017 -0.000000003 5 7 0.000000482 0.000000035 0.000000559 6 7 0.000000470 -0.000000485 0.000000259 7 7 0.000000711 -0.000000258 0.000000595 8 7 -0.000000068 -0.000000063 -0.000000093 9 7 -0.000000397 -0.000001824 -0.000000912 10 6 0.000000610 -0.000000517 0.000000506 11 6 0.000000540 -0.000000127 0.000000450 12 6 0.000000390 0.000000212 0.000000349 13 6 0.000000067 0.000000256 0.000000154 14 6 -0.000000056 0.000000467 0.000000036 15 6 -0.000000424 0.000000702 -0.000000178 16 6 -0.000000258 0.000000354 -0.000000022 17 6 -0.000000039 0.000000036 -0.000000135 18 6 -0.000000146 -0.000000245 -0.000000123 19 6 -0.000000512 -0.000001448 -0.000000937 20 6 -0.000000220 -0.000000506 -0.000000460 21 6 -0.000000136 -0.000000763 -0.000000361 22 6 -0.000000197 -0.000001070 -0.000000500 23 6 -0.000000270 -0.000001222 -0.000000653 24 6 -0.000000384 -0.000000991 -0.000000608 25 6 -0.000000363 -0.000000622 -0.000000498 26 6 0.000000066 0.000000534 0.000000140 27 6 -0.000000054 0.000000455 0.000000099 28 6 -0.000000078 0.000000705 0.000000127 29 6 0.000000095 0.000000940 0.000000349 30 6 0.000000156 0.000001038 0.000000529 31 6 0.000000141 0.000000836 0.000000376 32 1 0.000000675 -0.000000795 0.000000419 33 1 0.000000682 0.000000265 0.000000727 34 1 -0.000000129 -0.000000053 -0.000000140 35 1 0.000000047 0.000000727 0.000000226 36 1 -0.000000111 -0.000000046 -0.000000101 37 1 -0.000000052 -0.000000669 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000529 39 1 -0.000000498 -0.000001072 -0.000000790 40 1 -0.000000362 -0.000000520 -0.000000501 41 1 -0.000000162 0.000000250 -0.000000054 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000449 0.000000332 0.000000566 45 1 0.000000328 -0.000000011 0.000000301 46 1 -0.000000454 0.000000476 -0.000000306 47 1 -0.000000462 0.000000797 -0.000000225 48 1 -0.000000371 0.000000840 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000529 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 0.000000030 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= -2.82D-11 DEPred=-1.31D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.85187003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.319268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639391 4.570850 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779491 10.485424 38 1 0 0.631331 5.743139 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931010 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192074 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833274 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959519 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308429 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743936 11.363603 6.578013 7.298271 38 H 6.770949 10.821212 12.678326 7.984226 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128866 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252522 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197309 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406745 4.500219 5.184423 11.515258 4.793939 28 C 5.494153 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925640 5.438111 6.691542 13.794184 6.220039 31 C 4.916586 4.881698 5.366661 12.575043 5.443486 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908669 9.115455 4.073366 5.635861 8.110853 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639073 8.699332 4.891983 3.494772 7.502371 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144169 43 H 6.722195 6.106772 7.453148 14.707888 6.988183 44 H 3.261296 3.957247 4.088089 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821440 6.313056 7.047301 38 H 10.098437 8.352981 8.558074 8.275878 8.863998 39 H 8.636397 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764966 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770745 32 H 6.769873 7.943543 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149167 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843830 33 H 9.104161 10.069965 10.132475 9.232117 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212627 7.220857 33 H 3.166478 3.691038 4.104786 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146014 10.516528 11.167031 10.526930 38 H 10.057757 10.632974 12.018671 12.853064 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471797 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385529 9.278804 5.635470 6.817837 38 H 11.045407 9.135777 10.909120 7.025672 8.942898 39 H 9.444199 7.408347 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286257 4.249542 3.171778 4.523268 42 H 3.390737 7.995282 4.866323 6.933455 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788108 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807147 10.090448 7.331095 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033375 7.108826 9.063442 8.307974 6.114522 45 H 4.831142 5.527645 7.345656 6.680145 4.606820 46 H 5.808379 6.877567 8.454210 6.377361 4.041429 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190928025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2954 2778. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000009 0.000000397 0.000000063 2 9 0.000000245 0.000000919 0.000000536 3 9 -0.000000167 0.000000604 0.000000046 4 8 -0.000000055 0.000000057 -0.000000117 5 7 0.000000372 -0.000000128 0.000000276 6 7 0.000000578 -0.000000436 0.000000511 7 7 0.000000624 -0.000000386 0.000000648 8 7 -0.000000159 -0.000000015 -0.000000235 9 7 -0.000000435 -0.000001802 -0.000000949 10 6 0.000000636 -0.000000437 0.000000288 11 6 0.000000822 0.000000198 0.000000666 12 6 0.000000261 0.000000048 0.000000358 13 6 0.000000036 0.000000310 0.000000142 14 6 -0.000000113 0.000000521 0.000000094 15 6 -0.000000344 0.000000658 -0.000000135 16 6 -0.000000099 0.000000246 -0.000000045 17 6 -0.000000137 0.000000004 -0.000000078 18 6 -0.000000184 -0.000000168 -0.000000166 19 6 -0.000000496 -0.000001460 -0.000000920 20 6 -0.000000198 -0.000000543 -0.000000318 21 6 -0.000000137 -0.000000729 -0.000000306 22 6 -0.000000110 -0.000001092 -0.000000551 23 6 -0.000000323 -0.000001198 -0.000000636 24 6 -0.000000413 -0.000001009 -0.000000593 25 6 -0.000000273 -0.000000720 -0.000000518 26 6 0.000000065 0.000000534 0.000000278 27 6 -0.000000028 0.000000460 0.000000071 28 6 -0.000000027 0.000000667 0.000000157 29 6 0.000000057 0.000000969 0.000000367 30 6 0.000000200 0.000001037 0.000000438 31 6 0.000000172 0.000000842 0.000000405 32 1 0.000000627 -0.000000810 0.000000383 33 1 0.000000633 0.000000233 0.000000710 34 1 -0.000000091 -0.000000110 -0.000000108 35 1 -0.000000005 0.000000692 0.000000221 36 1 -0.000000057 -0.000000056 -0.000000079 37 1 -0.000000051 -0.000000611 -0.000000243 38 1 -0.000000159 -0.000001191 -0.000000525 39 1 -0.000000515 -0.000001098 -0.000000801 40 1 -0.000000403 -0.000000512 -0.000000547 41 1 -0.000000121 0.000000227 -0.000000058 42 1 0.000000069 0.000001118 0.000000411 43 1 0.000000268 0.000001255 0.000000637 44 1 0.000000439 0.000000368 0.000000504 45 1 0.000000339 -0.000000013 0.000000345 46 1 -0.000000487 0.000000476 -0.000000321 47 1 -0.000000476 0.000000812 -0.000000210 48 1 -0.000000371 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000529 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 0.000000036 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= 1.36D-11 DEPred=-7.32D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.35996361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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-3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 -0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.978403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211065 5.092800 6 7 0 2.119617 10.938334 5.949376 7 7 0 2.690751 12.639412 4.570855 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596137 11 6 0 1.470160 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378000 15 6 0 -1.367098 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684187 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913497 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266326 5.347851 9.013785 25 6 0 1.326189 5.922761 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102690 33 1 0 0.819204 12.621161 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020115 6.779554 10.485429 38 1 0 0.631360 5.743196 11.980537 39 1 0 3.191574 4.950840 8.609999 40 1 0 1.514925 5.971659 7.106316 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987682 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255089 10.114671 6.144217 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369381 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610906 2.849374 0.000000 6 N 5.931009 5.191586 6.206947 3.088516 1.350426 7 N 7.631350 5.337285 5.675146 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150263 9.016920 10.175152 10 C 7.212565 5.853088 6.192063 4.070753 2.082826 11 C 6.597604 4.029090 5.272004 3.817867 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210974 6.768345 8.007229 24 C 6.297208 9.317126 9.905938 5.611664 7.147319 25 C 4.981842 7.997380 8.968453 4.473595 6.123618 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837451 4.794721 3.124972 33 H 6.782682 3.424321 5.081063 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678310 7.984211 8.807350 39 H 7.122505 9.756670 9.744006 5.799748 7.475711 40 H 4.925969 7.377607 7.958803 3.626032 5.627440 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128862 43 H 7.371085 2.555354 4.509793 5.768627 5.449571 44 H 4.153625 2.315877 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469285 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962271 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242644 7.370881 1.378628 6.862795 6.549242 19 C 8.252535 10.400553 6.487082 1.163107 9.112921 20 C 5.632514 7.872640 2.462875 5.393381 6.856320 21 C 6.543034 8.796572 3.732598 4.832374 7.721766 22 C 7.268849 9.520623 4.877818 3.510173 8.339907 23 C 7.197321 9.410068 5.090055 2.592275 8.176545 24 C 6.376961 8.549072 4.252047 3.511258 7.359441 25 C 5.543398 7.742717 2.871082 4.833950 6.659322 26 C 4.030769 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793931 28 C 5.494140 5.080838 6.533952 12.828817 5.644487 29 C 6.186637 5.536349 7.209795 13.920857 6.317565 30 C 5.925631 5.438104 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293746 3.146768 34 H 3.251703 5.040938 1.913832 8.166089 4.395270 35 H 5.086419 6.134392 3.322203 10.948505 6.145306 36 H 6.897800 8.927697 3.350617 7.717063 8.197393 37 H 6.908628 9.115408 4.073361 5.635861 8.110809 38 H 8.098103 10.329680 5.836082 3.492405 9.136795 39 H 6.639133 8.699404 4.891986 3.494772 7.502445 40 H 5.135370 7.229804 2.524960 5.648040 6.229172 41 H 4.196340 4.568181 4.926723 10.706383 4.597904 42 H 7.135013 6.263845 8.282895 14.922185 7.144156 43 H 6.722186 6.106762 7.453148 14.707888 6.988172 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492116 7.596445 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384620 6.840154 6.599873 6.599409 6.872788 25 C 7.406801 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714874 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400230 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672070 37 H 8.621497 6.564195 6.821418 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636456 7.297526 6.941231 7.075228 7.214655 40 H 6.860283 5.154864 4.628415 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943546 7.060153 8.909898 7.156929 33 H 5.732498 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887904 6.132713 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925751 6.715112 27 C 8.701209 9.609093 9.364006 8.142002 7.057336 28 C 10.084492 10.992473 10.722787 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149176 7.886795 32 H 7.930544 8.381527 8.115131 7.353351 6.843882 33 H 9.104137 10.069947 10.132484 9.232150 8.174450 34 H 5.107204 6.002228 5.849498 4.732825 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097176 8.255971 8.569511 7.792936 6.556468 45 H 5.425948 6.527293 6.827121 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813446 48 H 7.832420 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449294 7.212611 7.220844 33 H 3.166490 3.691059 4.104806 4.099196 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145993 10.516508 11.167010 10.526909 38 H 10.057741 10.632958 12.018654 12.853048 12.391345 39 H 8.148513 8.179883 9.462094 10.598645 10.582431 40 H 5.896223 6.121880 7.460163 8.471816 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747114 8.548861 5.221554 5.207273 37 H 9.149656 8.385488 9.278756 5.635452 6.817829 38 H 11.045391 9.135749 10.909087 7.025659 8.942893 39 H 9.444216 7.408429 9.509031 5.021434 8.084457 40 H 7.128768 6.481473 7.589332 2.755677 5.630271 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995264 4.866337 6.933455 6.065733 43 H 2.136404 8.009649 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421938 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090433 7.331114 5.431304 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732362 11.175759 13.144302 11.547113 9.237944 44 H 6.033362 7.108785 9.063413 8.308001 6.114554 45 H 4.831132 5.527603 7.345626 6.680173 4.606858 46 H 5.808383 6.877573 8.454213 6.377345 4.041409 47 H 5.372544 6.965290 8.864662 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190143672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000015 0.000000378 0.000000126 2 9 0.000000324 0.000000895 0.000000527 3 9 -0.000000125 0.000000589 0.000000024 4 8 -0.000000089 0.000000015 0.000000009 5 7 0.000000532 -0.000000025 0.000000611 6 7 0.000000384 -0.000000413 0.000000160 7 7 0.000000815 -0.000000180 0.000000570 8 7 -0.000000097 -0.000000056 -0.000000090 9 7 -0.000000416 -0.000001811 -0.000000930 10 6 0.000000596 -0.000000592 0.000000560 11 6 0.000000443 -0.000000214 0.000000510 12 6 0.000000440 0.000000247 0.000000358 13 6 0.000000078 0.000000289 0.000000152 14 6 -0.000000063 0.000000471 0.000000029 15 6 -0.000000418 0.000000697 -0.000000182 16 6 -0.000000196 0.000000320 0.000000020 17 6 -0.000000039 0.000000025 -0.000000117 18 6 -0.000000140 -0.000000224 -0.000000187 19 6 -0.000000422 -0.000001503 -0.000000856 20 6 -0.000000224 -0.000000510 -0.000000442 21 6 -0.000000161 -0.000000749 -0.000000373 22 6 -0.000000252 -0.000001046 -0.000000486 23 6 -0.000000269 -0.000001224 -0.000000646 24 6 -0.000000383 -0.000000983 -0.000000677 25 6 -0.000000372 -0.000000615 -0.000000527 26 6 0.000000066 0.000000528 0.000000129 27 6 -0.000000069 0.000000458 0.000000111 28 6 -0.000000071 0.000000693 0.000000146 29 6 0.000000090 0.000000947 0.000000337 30 6 0.000000145 0.000001040 0.000000536 31 6 0.000000148 0.000000826 0.000000394 32 1 0.000000688 -0.000000783 0.000000413 33 1 0.000000670 0.000000287 0.000000696 34 1 -0.000000126 -0.000000052 -0.000000148 35 1 0.000000043 0.000000726 0.000000222 36 1 -0.000000106 -0.000000046 -0.000000103 37 1 -0.000000046 -0.000000672 -0.000000233 38 1 -0.000000168 -0.000001227 -0.000000512 39 1 -0.000000483 -0.000001075 -0.000000793 40 1 -0.000000366 -0.000000515 -0.000000489 41 1 -0.000000163 0.000000253 -0.000000059 42 1 0.000000072 0.000001132 0.000000387 43 1 0.000000267 0.000001269 0.000000617 44 1 0.000000451 0.000000326 0.000000564 45 1 0.000000327 -0.000000008 0.000000282 46 1 -0.000000458 0.000000477 -0.000000307 47 1 -0.000000466 0.000000796 -0.000000224 48 1 -0.000000372 0.000000840 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 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 0.000000034 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= -1.96D-11 DEPred=-8.98D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.18495138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-8.583694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347890 9.013792 25 6 0 1.326205 5.922798 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020146 6.779493 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958784 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877820 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536354 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897799 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110850 38 H 8.098129 10.329709 5.836085 3.492406 9.136822 39 H 6.639074 8.699332 4.891983 3.494772 7.502372 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411723 6.529590 6.146630 6.769433 22 C 9.262774 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821440 6.313055 7.047302 38 H 10.098435 8.352980 8.558073 8.275878 8.863998 39 H 8.636397 7.297497 6.941212 7.075225 7.214667 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930558 8.381534 8.115106 7.353295 6.843829 33 H 9.104160 10.069964 10.132475 9.232117 8.174418 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827122 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278803 5.635470 6.817837 38 H 11.045406 9.135773 10.909118 7.025672 8.942898 39 H 9.444199 7.408347 9.508977 5.021417 8.084452 40 H 7.128748 6.481394 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933455 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090448 7.331095 5.431280 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237926 44 H 6.033375 7.108824 9.063441 8.307975 6.114523 45 H 4.831141 5.527644 7.345654 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191259924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3170 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2452 95. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000048 0.000000407 0.000000058 2 9 0.000000243 0.000000919 0.000000535 3 9 -0.000000165 0.000000604 0.000000042 4 8 -0.000000060 0.000000055 -0.000000114 5 7 0.000000424 -0.000000149 0.000000300 6 7 0.000000535 -0.000000414 0.000000470 7 7 0.000000664 -0.000000364 0.000000648 8 7 -0.000000198 -0.000000018 -0.000000201 9 7 -0.000000504 -0.000001759 -0.000001012 10 6 0.000000642 -0.000000458 0.000000308 11 6 0.000000761 0.000000174 0.000000674 12 6 0.000000271 0.000000067 0.000000367 13 6 0.000000038 0.000000311 0.000000137 14 6 -0.000000125 0.000000525 0.000000083 15 6 -0.000000336 0.000000657 -0.000000135 16 6 -0.000000028 0.000000236 -0.000000040 17 6 -0.000000117 -0.000000009 -0.000000055 18 6 -0.000000153 -0.000000162 -0.000000204 19 6 -0.000000155 -0.000001672 -0.000000609 20 6 -0.000000202 -0.000000552 -0.000000289 21 6 -0.000000157 -0.000000703 -0.000000402 22 6 -0.000000310 -0.000001005 -0.000000488 23 6 -0.000000441 -0.000001127 -0.000000740 24 6 -0.000000391 -0.000000985 -0.000000823 25 6 -0.000000357 -0.000000683 -0.000000523 26 6 0.000000063 0.000000535 0.000000280 27 6 -0.000000035 0.000000464 0.000000074 28 6 -0.000000025 0.000000662 0.000000169 29 6 0.000000053 0.000000975 0.000000363 30 6 0.000000201 0.000001037 0.000000436 31 6 0.000000180 0.000000834 0.000000415 32 1 0.000000627 -0.000000806 0.000000377 33 1 0.000000634 0.000000238 0.000000703 34 1 -0.000000089 -0.000000109 -0.000000115 35 1 -0.000000012 0.000000691 0.000000220 36 1 -0.000000052 -0.000000056 -0.000000085 37 1 -0.000000030 -0.000000618 -0.000000236 38 1 -0.000000136 -0.000001206 -0.000000476 39 1 -0.000000469 -0.000001126 -0.000000787 40 1 -0.000000395 -0.000000519 -0.000000529 41 1 -0.000000118 0.000000226 -0.000000061 42 1 0.000000070 0.000001117 0.000000410 43 1 0.000000268 0.000001255 0.000000637 44 1 0.000000438 0.000000363 0.000000499 45 1 0.000000335 -0.000000014 0.000000345 46 1 -0.000000489 0.000000475 -0.000000321 47 1 -0.000000478 0.000000814 -0.000000207 48 1 -0.000000372 0.000000874 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000530 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 0.000000040 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= 4.77D-11 DEPred=-8.58D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.91364352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.129601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815030 2.790369 3 9 0 2.386546 9.352733 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111873 11.211066 5.092801 6 7 0 2.119616 10.938334 5.949377 7 7 0 2.690749 12.639413 4.570857 8 7 0 -0.488453 7.380319 6.491848 9 7 0 3.765258 4.201913 11.975029 10 6 0 3.039171 11.819617 5.596138 11 6 0 1.470158 12.222812 4.280618 12 6 0 -0.110309 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367096 7.117274 3.454775 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277743 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684186 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110068 6.365504 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266324 5.347845 9.013784 25 6 0 1.326187 5.922756 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993485 11.875808 6.102691 33 1 0 0.819202 12.621162 3.514933 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069893 8.959580 37 1 0 -1.020110 6.779564 10.485430 38 1 0 0.631365 5.743205 11.980538 39 1 0 3.191569 4.950830 8.609997 40 1 0 1.514921 5.971649 7.106314 41 1 0 1.959756 8.677240 2.417924 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485807 6.497247 3.634457 47 1 0 -2.261061 6.515246 3.636673 48 1 0 -1.369379 7.424934 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610905 2.849374 0.000000 6 N 5.931007 5.191586 6.206946 3.088515 1.350426 7 N 7.631348 5.337285 5.675147 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016921 10.175153 10 C 7.212563 5.853088 6.192062 4.070753 2.082825 11 C 6.597603 4.029091 5.272005 3.817868 1.345972 12 C 4.088566 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357607 8.778618 4.076001 5.343194 19 C 8.189468 11.583980 12.250046 7.982084 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055172 21 C 4.699787 8.733139 10.833262 6.075896 7.048689 22 C 6.074300 9.958997 11.629700 6.963128 7.959499 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317127 9.905939 5.611666 7.147323 25 C 4.981841 7.997381 8.968455 4.473597 6.123622 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928159 6.837450 4.794721 3.124972 33 H 6.782680 3.424322 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847536 37 H 4.424023 8.743912 11.363580 6.577989 7.298219 38 H 6.770951 10.821195 12.678307 7.984209 8.807344 39 H 7.122505 9.756673 9.744009 5.799751 7.475718 40 H 4.925968 7.377610 7.958807 3.626037 5.627448 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992849 6.128862 43 H 7.371084 2.555354 4.509793 5.768627 5.449571 44 H 4.153623 2.315878 6.154668 3.361514 2.072641 45 H 3.494980 3.844206 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472447 2.627841 5.186467 47 H 3.464364 4.390144 6.573536 3.944378 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186729 11.276868 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962272 0.000000 11 C 2.203732 1.321983 5.672340 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050674 3.472778 13 C 3.299757 4.420374 2.971711 10.014504 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742882 6.943038 3.172541 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028374 8.039315 2.306679 7.760709 7.344403 18 C 5.242643 7.370880 1.378628 6.862795 6.549241 19 C 8.252536 10.400554 6.487083 1.163107 9.112922 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543029 8.796567 3.732597 4.832375 7.721761 22 C 7.268845 9.520619 4.877818 3.510173 8.339903 23 C 7.197321 9.410068 5.090055 2.592275 8.176545 24 C 6.376966 8.549077 4.252048 3.511258 7.359446 25 C 5.543402 7.742722 2.871082 4.833950 6.659327 26 C 4.030768 4.384342 4.428572 11.349543 4.665394 27 C 4.406733 4.500223 5.184423 11.515257 4.793931 28 C 5.494139 5.080838 6.533952 12.828817 5.644487 29 C 6.186637 5.536349 7.209795 13.920857 6.317565 30 C 5.925630 5.438105 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665666 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927695 3.350617 7.717063 8.197391 37 H 6.908620 9.115398 4.073360 5.635862 8.110800 38 H 8.098097 10.329672 5.836082 3.492406 9.136787 39 H 6.639141 8.699413 4.891987 3.494772 7.502454 40 H 5.135380 7.229813 2.524961 5.648041 6.229182 41 H 4.196339 4.568182 4.926723 10.706384 4.597903 42 H 7.135012 6.263845 8.282895 14.922185 7.144155 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766222 9.226173 3.749586 46 H 5.645382 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930861 3.470233 10.544961 7.750375 48 H 6.088564 6.954196 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789383 4.818320 3.915602 4.672961 18 C 6.677295 4.387637 4.271198 3.671004 4.347086 19 C 10.386761 8.973218 8.930556 8.920799 9.263585 20 C 7.394474 5.368946 5.284206 4.933880 5.478597 21 C 8.381589 6.411699 6.529576 6.146625 6.769436 22 C 9.262755 7.492113 7.596444 7.344965 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384624 6.840157 6.599875 6.599409 6.872787 25 C 7.406805 5.641360 5.344400 5.237348 5.562437 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672071 37 H 8.621489 6.564189 6.821414 6.313047 7.047308 38 H 10.098398 8.352950 8.558056 8.275872 8.864003 39 H 8.636463 7.297531 6.941234 7.075229 7.214653 40 H 6.860292 5.154870 4.628419 4.613571 4.790847 41 H 4.034899 3.827191 2.725648 3.862786 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734350 9.098613 31 C 4.533757 6.861606 6.616150 11.494364 7.770743 32 H 6.769878 7.943545 7.060152 8.909898 7.156929 33 H 5.732497 7.626434 7.224895 11.301374 8.089864 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011102 9.887904 6.132712 45 H 2.554875 3.925589 3.539287 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574376 5.084864 47 H 2.690678 4.482430 4.395247 9.434628 5.581537 48 H 3.436327 5.707079 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079491 9.034266 7.925752 6.715113 27 C 8.701207 9.609092 9.364006 8.142004 7.057338 28 C 10.084490 10.992472 10.722787 9.478711 8.418519 29 C 10.848522 11.856179 11.712665 10.522984 9.381390 30 C 10.332883 11.440582 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149177 7.886797 32 H 7.930539 8.381522 8.115131 7.353356 6.843887 33 H 9.104133 10.069943 10.132484 9.232154 8.174454 34 H 5.107202 6.002226 5.849498 4.732827 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044848 8.668637 7.394879 6.411518 42 H 11.925686 12.922286 12.749783 11.539439 10.419773 43 H 11.064784 12.224681 12.326939 11.277443 10.014080 44 H 7.097172 8.255969 8.569511 7.792938 6.556471 45 H 5.425944 6.527290 6.827121 6.108565 4.918116 46 H 6.441719 7.429044 7.308091 6.150814 4.920387 47 H 6.779226 7.935569 8.090674 7.125543 5.813443 48 H 7.832420 8.935365 8.935485 7.822517 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166492 3.691060 4.104808 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219309 37 H 8.341452 9.145990 10.516505 11.167007 10.526905 38 H 10.057739 10.632956 12.018652 12.853045 12.391342 39 H 8.148516 8.179886 9.462097 10.598648 10.582434 40 H 5.896226 6.121884 7.460166 8.471819 8.316560 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717421 6.141687 5.436735 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026386 4.977361 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747111 8.548859 5.221553 5.207273 37 H 9.149652 8.385478 9.278748 5.635449 6.817828 38 H 11.045389 9.135741 10.909081 7.025657 8.942893 39 H 9.444218 7.408439 9.509038 5.021437 8.084458 40 H 7.128771 6.481484 7.589340 2.755682 5.630272 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995263 4.866339 6.933455 6.065733 43 H 2.136404 8.009649 4.124307 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247584 7.421937 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807124 10.090430 7.331117 5.431308 42 H 11.095783 12.250099 13.924507 11.573578 9.489895 43 H 9.732361 11.175756 13.144300 11.547116 9.237947 44 H 6.033360 7.108778 9.063408 8.308006 6.114560 45 H 4.831130 5.527596 7.345621 6.680178 4.606864 46 H 5.808384 6.877574 8.454214 6.377343 4.041406 47 H 5.372546 6.965292 8.864664 7.544039 5.156738 48 H 6.703197 8.112409 9.924598 8.087618 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129991 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190045858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3109 757. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000008 0.000000376 0.000000122 2 9 0.000000319 0.000000896 0.000000533 3 9 -0.000000130 0.000000589 0.000000028 4 8 -0.000000088 0.000000018 0.000000004 5 7 0.000000535 0.000000013 0.000000595 6 7 0.000000409 -0.000000437 0.000000185 7 7 0.000000765 -0.000000192 0.000000554 8 7 -0.000000090 -0.000000060 -0.000000086 9 7 -0.000000397 -0.000001823 -0.000000912 10 6 0.000000601 -0.000000589 0.000000569 11 6 0.000000467 -0.000000196 0.000000485 12 6 0.000000422 0.000000235 0.000000352 13 6 0.000000079 0.000000276 0.000000152 14 6 -0.000000061 0.000000471 0.000000027 15 6 -0.000000418 0.000000698 -0.000000179 16 6 -0.000000215 0.000000334 0.000000000 17 6 -0.000000041 0.000000027 -0.000000118 18 6 -0.000000141 -0.000000225 -0.000000179 19 6 -0.000000549 -0.000001425 -0.000000971 20 6 -0.000000221 -0.000000510 -0.000000448 21 6 -0.000000129 -0.000000770 -0.000000351 22 6 -0.000000162 -0.000001089 -0.000000511 23 6 -0.000000269 -0.000001222 -0.000000647 24 6 -0.000000387 -0.000000993 -0.000000572 25 6 -0.000000351 -0.000000629 -0.000000494 26 6 0.000000064 0.000000530 0.000000139 27 6 -0.000000065 0.000000458 0.000000107 28 6 -0.000000071 0.000000697 0.000000135 29 6 0.000000094 0.000000944 0.000000341 30 6 0.000000149 0.000001040 0.000000531 31 6 0.000000149 0.000000826 0.000000389 32 1 0.000000691 -0.000000784 0.000000416 33 1 0.000000682 0.000000277 0.000000712 34 1 -0.000000126 -0.000000053 -0.000000144 35 1 0.000000043 0.000000727 0.000000224 36 1 -0.000000112 -0.000000046 -0.000000099 37 1 -0.000000058 -0.000000670 -0.000000228 38 1 -0.000000168 -0.000001226 -0.000000536 39 1 -0.000000502 -0.000001064 -0.000000788 40 1 -0.000000362 -0.000000513 -0.000000502 41 1 -0.000000163 0.000000251 -0.000000058 42 1 0.000000071 0.000001131 0.000000390 43 1 0.000000268 0.000001268 0.000000618 44 1 0.000000447 0.000000329 0.000000564 45 1 0.000000327 -0.000000010 0.000000287 46 1 -0.000000458 0.000000477 -0.000000307 47 1 -0.000000466 0.000000797 -0.000000223 48 1 -0.000000372 0.000000841 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 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 0.000000037 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= -6.37D-12 DEPred=-1.13D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.69894055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.072073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211062 5.092800 6 7 0 2.119616 10.938331 5.949385 7 7 0 2.690772 12.639391 4.570852 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039180 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117279 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820330 5.789951 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347889 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875792 6.102704 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020145 6.779495 10.485424 38 1 0 0.631334 5.743143 11.980531 39 1 0 3.191604 4.950905 8.610008 40 1 0 1.514954 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088948 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485816 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849371 0.000000 6 N 5.931008 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212566 5.853094 6.192075 4.070749 2.082825 11 C 6.597614 4.029097 5.271994 3.817855 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.174997 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147290 25 C 4.981843 7.997371 8.968444 4.473582 6.123587 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743935 11.363602 6.578011 7.298267 38 H 6.770949 10.821212 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743990 5.799728 7.475664 40 H 4.925973 7.377590 7.958784 3.626004 5.627387 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315877 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469284 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276844 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376924 8.549027 4.252046 3.511258 7.359394 25 C 5.543359 7.742673 2.871079 4.833950 6.659277 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197392 37 H 6.908665 9.115451 4.073366 5.635861 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136821 39 H 6.639076 8.699335 4.891983 3.494772 7.502375 40 H 5.135307 7.229734 2.524955 5.648040 6.229100 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146629 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267942 7.684052 7.631081 7.543969 7.934404 24 C 8.384583 6.840138 6.599864 6.599407 6.872796 25 C 7.406765 5.641339 5.344387 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863998 39 H 8.636399 7.297498 6.941213 7.075225 7.214666 40 H 6.860223 5.154828 4.628392 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548910 30 C 5.875055 8.223347 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616152 11.494363 7.770744 32 H 6.769873 7.943541 7.060144 8.909871 7.156915 33 H 5.732499 7.626447 7.224899 11.301363 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382597 5.142274 5.011111 9.887905 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925742 6.715102 27 C 8.701220 9.609103 9.364007 8.141993 7.057326 28 C 10.084502 10.992483 10.722789 9.478701 8.418509 29 C 10.848534 11.856190 11.712666 10.522975 9.381379 30 C 10.332896 11.440593 11.459997 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115107 7.353298 6.843831 33 H 9.104160 10.069963 10.132475 9.232118 8.174419 34 H 5.107213 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539430 10.419764 43 H 11.064797 12.224692 12.326940 11.277433 10.014071 44 H 7.097198 8.255989 8.569513 7.792923 6.556453 45 H 5.425971 6.527312 6.827123 6.108548 4.918095 46 H 6.441717 7.429044 7.308097 6.150826 4.920400 47 H 6.779216 7.935561 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146012 10.516527 11.167029 10.526928 38 H 10.057756 10.632973 12.018669 12.853063 12.391359 39 H 8.148497 8.179866 9.462078 10.598629 10.582415 40 H 5.896202 6.121859 7.460144 8.471798 8.316539 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548875 5.221555 5.207273 37 H 9.149676 8.385525 9.278801 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444200 7.408350 9.508979 5.021417 8.084452 40 H 7.128749 6.481397 7.589277 2.755649 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331096 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732363 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063440 8.307976 6.114524 45 H 4.831140 5.527643 7.345654 6.680147 4.606823 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544060 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191211254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000015 0.000000402 0.000000050 2 9 0.000000236 0.000000920 0.000000540 3 9 -0.000000172 0.000000606 0.000000047 4 8 -0.000000052 0.000000057 -0.000000125 5 7 0.000000357 -0.000000145 0.000000239 6 7 0.000000606 -0.000000438 0.000000552 7 7 0.000000605 -0.000000421 0.000000668 8 7 -0.000000181 -0.000000004 -0.000000253 9 7 -0.000000444 -0.000001797 -0.000000958 10 6 0.000000642 -0.000000413 0.000000255 11 6 0.000000867 0.000000254 0.000000677 12 6 0.000000232 0.000000022 0.000000364 13 6 0.000000033 0.000000308 0.000000139 14 6 -0.000000124 0.000000529 0.000000104 15 6 -0.000000331 0.000000653 -0.000000131 16 6 -0.000000059 0.000000242 -0.000000054 17 6 -0.000000154 -0.000000001 -0.000000062 18 6 -0.000000184 -0.000000162 -0.000000171 19 6 -0.000000473 -0.000001476 -0.000000898 20 6 -0.000000193 -0.000000553 -0.000000288 21 6 -0.000000144 -0.000000721 -0.000000311 22 6 -0.000000115 -0.000001091 -0.000000554 23 6 -0.000000331 -0.000001194 -0.000000636 24 6 -0.000000412 -0.000001007 -0.000000606 25 6 -0.000000270 -0.000000727 -0.000000524 26 6 0.000000057 0.000000540 0.000000293 27 6 -0.000000023 0.000000461 0.000000063 28 6 -0.000000021 0.000000662 0.000000163 29 6 0.000000049 0.000000975 0.000000369 30 6 0.000000210 0.000001035 0.000000425 31 6 0.000000180 0.000000840 0.000000409 32 1 0.000000613 -0.000000813 0.000000375 33 1 0.000000627 0.000000226 0.000000707 34 1 -0.000000089 -0.000000113 -0.000000105 35 1 -0.000000012 0.000000688 0.000000219 36 1 -0.000000047 -0.000000058 -0.000000077 37 1 -0.000000050 -0.000000605 -0.000000245 38 1 -0.000000157 -0.000001190 -0.000000520 39 1 -0.000000512 -0.000001102 -0.000000802 40 1 -0.000000408 -0.000000510 -0.000000552 41 1 -0.000000115 0.000000225 -0.000000060 42 1 0.000000069 0.000001116 0.000000413 43 1 0.000000268 0.000001253 0.000000640 44 1 0.000000437 0.000000373 0.000000493 45 1 0.000000340 -0.000000014 0.000000356 46 1 -0.000000492 0.000000475 -0.000000323 47 1 -0.000000477 0.000000816 -0.000000207 48 1 -0.000000372 0.000000876 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000530 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 0.000000042 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= -2.96D-11 DEPred=-1.07D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.15964556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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=-1.213373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815029 2.790369 3 9 0 2.386547 9.352734 -0.045688 4 8 0 1.084108 8.429513 4.475449 5 7 0 1.111872 11.211067 5.092800 6 7 0 2.119616 10.938336 5.949376 7 7 0 2.690747 12.639416 4.570856 8 7 0 -0.488453 7.380318 6.491849 9 7 0 3.765257 4.201911 11.975028 10 6 0 3.039170 11.819620 5.596137 11 6 0 1.470156 12.222813 4.280617 12 6 0 -0.110309 10.438746 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351945 8.342811 4.378000 15 6 0 -1.367095 7.117273 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684184 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110066 6.365506 10.063859 22 6 0 0.820348 5.789985 10.913498 23 6 0 2.016637 5.276166 10.391300 24 6 0 2.266322 5.347841 9.013784 25 6 0 1.326185 5.922753 8.172831 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971348 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993484 11.875811 6.102689 33 1 0 0.819199 12.621164 3.514934 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976479 4.142130 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020108 6.779568 10.485431 38 1 0 0.631367 5.743208 11.980539 39 1 0 3.191566 4.950824 8.609997 40 1 0 1.514919 5.971644 7.106314 41 1 0 1.959757 8.677241 2.417924 42 1 0 0.455436 10.811361 -0.987682 43 1 0 -1.573378 11.472710 0.357952 44 1 0 -0.940705 11.088940 4.832316 45 1 0 -0.255090 10.114671 6.144218 46 1 0 -0.485806 6.497246 3.634457 47 1 0 -2.261060 6.515245 3.636673 48 1 0 -1.369378 7.424933 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889963 5.610905 2.849375 0.000000 6 N 5.931007 5.191586 6.206945 3.088516 1.350426 7 N 7.631347 5.337284 5.675146 4.507069 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380983 9 N 9.349677 12.700827 13.150263 9.016921 10.175155 10 C 7.212563 5.853087 6.192061 4.070754 2.082826 11 C 6.597601 4.029090 5.272006 3.817869 1.345972 12 C 4.088565 3.016212 5.832485 2.422633 1.445885 13 C 4.036731 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848146 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357606 8.778618 4.076001 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175008 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733139 10.833261 6.075895 7.048689 22 C 6.074300 9.958997 11.629699 6.963127 7.959499 23 C 6.765144 10.226127 11.210974 6.768345 8.007231 24 C 6.297208 9.317128 9.905940 5.611667 7.147326 25 C 4.981841 7.997382 8.968455 4.473598 6.123625 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609121 1.354765 4.068523 3.687353 3.687192 32 H 7.998001 6.928158 6.837448 4.794721 3.124972 33 H 6.782678 3.424320 5.081066 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239593 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044062 6.847536 37 H 4.424023 8.743911 11.363579 6.577987 7.298218 38 H 6.770951 10.821194 12.678306 7.984208 8.807343 39 H 7.122504 9.756674 9.744010 5.799753 7.475723 40 H 4.925968 7.377612 7.958808 3.626039 5.627453 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992848 6.128861 43 H 7.371084 2.555354 4.509793 5.768627 5.449570 44 H 4.153621 2.315878 6.154668 3.361514 2.072641 45 H 3.494979 3.844207 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464365 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438605 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962276 0.000000 11 C 2.203732 1.321983 5.672341 11.349287 2.086854 12 C 2.433713 3.603048 3.376434 10.050674 3.472779 13 C 3.299757 4.420375 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731836 15 C 5.742883 6.943038 3.172541 10.365089 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028375 8.039314 2.306679 7.760709 7.344404 18 C 5.242645 7.370881 1.378628 6.862795 6.549242 19 C 8.252538 10.400557 6.487082 1.163107 9.112926 20 C 5.632515 7.872641 2.462875 5.393381 6.856322 21 C 6.543029 8.796567 3.732597 4.832374 7.721761 22 C 7.268846 9.520620 4.877818 3.510173 8.339904 23 C 7.197324 9.410071 5.090055 2.592275 8.176549 24 C 6.376970 8.549082 4.252048 3.511258 7.359451 25 C 5.543407 7.742727 2.871082 4.833949 6.659333 26 C 4.030768 4.384341 4.428572 11.349543 4.665394 27 C 4.406732 4.500223 5.184423 11.515257 4.793930 28 C 5.494138 5.080838 6.533952 12.828817 5.644486 29 C 6.186636 5.536348 7.209795 13.920857 6.317563 30 C 5.925629 5.438103 6.691542 13.794184 6.220027 31 C 4.916577 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665671 1.081882 33 H 3.232569 2.148952 6.167531 12.293749 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395272 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897798 8.927694 3.350617 7.717062 8.197391 37 H 6.908618 9.115397 4.073359 5.635861 8.110799 38 H 8.098096 10.329672 5.836081 3.492405 9.136788 39 H 6.639147 8.699420 4.891987 3.494772 7.502461 40 H 5.135386 7.229820 2.524961 5.648040 6.229189 41 H 4.196338 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263844 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707889 6.988170 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766223 9.226173 3.749586 46 H 5.645382 6.978078 2.990737 9.638735 6.678420 47 H 6.640982 7.930861 3.470232 10.544960 7.750376 48 H 6.088564 6.954196 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386763 8.973218 8.930555 8.920798 9.263584 20 C 7.394475 5.368946 5.284206 4.933880 5.478596 21 C 8.381589 6.411698 6.529575 6.146625 6.769436 22 C 9.262755 7.492112 7.596443 7.344965 7.885375 23 C 9.267955 7.684052 7.631081 7.543967 7.934399 24 C 8.384628 6.840159 6.599876 6.599409 6.872786 25 C 7.406809 5.641362 5.344401 5.237348 5.562435 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400232 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131212 5.747412 5.877621 4.951777 5.672071 37 H 8.621487 6.564187 6.821413 6.313047 7.047308 38 H 10.098398 8.352949 8.558055 8.275872 8.864002 39 H 8.636469 7.297534 6.941235 7.075229 7.214652 40 H 6.860297 5.154873 4.628421 4.613571 4.790846 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028860 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237428 6.552719 10.525252 7.368942 28 C 6.127442 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769879 7.943545 7.060154 8.909903 7.156932 33 H 5.732497 7.626432 7.224895 11.301376 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829151 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674964 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382591 5.142260 5.011102 9.887904 6.132712 45 H 2.554875 3.925588 3.539286 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574374 5.084863 47 H 2.690678 4.482430 4.395247 9.434626 5.581537 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079491 9.034266 7.925753 6.715114 27 C 8.701206 9.609091 9.364006 8.142004 7.057338 28 C 10.084489 10.992471 10.722787 9.478712 8.418520 29 C 10.848521 11.856179 11.712665 10.522985 9.381390 30 C 10.332883 11.440582 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149178 7.886798 32 H 7.930540 8.381524 8.115135 7.353363 6.843893 33 H 9.104132 10.069943 10.132486 9.232158 8.174457 34 H 5.107201 6.002226 5.849498 4.732828 3.539565 35 H 6.804348 8.074400 8.403554 7.546452 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397467 3.874284 3.395077 2.142937 1.084191 41 H 8.251582 9.044848 8.668637 7.394880 6.411519 42 H 11.925686 12.922285 12.749783 11.539440 10.419774 43 H 11.064784 12.224681 12.326939 11.277443 10.014081 44 H 7.097171 8.255968 8.569511 7.792940 6.556472 45 H 5.425943 6.527289 6.827121 6.108567 4.918117 46 H 6.441719 7.429044 7.308090 6.150813 4.920385 47 H 6.779227 7.935569 8.090673 7.125541 5.813442 48 H 7.832420 8.935365 8.935484 7.822516 6.540316 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166492 3.691061 4.104809 4.099197 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341451 9.145989 10.516503 11.167006 10.526904 38 H 10.057738 10.632955 12.018651 12.853045 12.391341 39 H 8.148518 8.179887 9.462098 10.598649 10.582435 40 H 5.896228 6.121885 7.460168 8.471820 8.316561 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026387 4.977362 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747112 8.548858 5.221553 5.207273 37 H 9.149651 8.385477 9.278746 5.635448 6.817828 38 H 11.045388 9.135741 10.909080 7.025656 8.942893 39 H 9.444220 7.408448 9.509043 5.021438 8.084458 40 H 7.128772 6.481491 7.589344 2.755684 5.630272 41 H 3.369568 5.286245 4.249568 3.171776 4.523269 42 H 3.390737 7.995261 4.866339 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879413 2.513093 48 H 3.063719 7.888856 5.746286 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712654 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763448 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807123 10.090429 7.331118 5.431310 42 H 11.095783 12.250098 13.924506 11.573579 9.489896 43 H 9.732361 11.175755 13.144299 11.547117 9.237948 44 H 6.033359 7.108776 9.063407 8.308008 6.114562 45 H 4.831129 5.527594 7.345620 6.680181 4.606867 46 H 5.808385 6.877574 8.454213 6.377341 4.041404 47 H 5.372546 6.965293 8.864664 7.544037 5.156736 48 H 6.703198 8.112410 9.924598 8.087617 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190026977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3349 639. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000376 0.000000130 2 9 0.000000325 0.000000895 0.000000528 3 9 -0.000000125 0.000000588 0.000000024 4 8 -0.000000091 0.000000015 0.000000013 5 7 0.000000548 -0.000000010 0.000000631 6 7 0.000000373 -0.000000413 0.000000134 7 7 0.000000819 -0.000000162 0.000000555 8 7 -0.000000090 -0.000000060 -0.000000080 9 7 -0.000000409 -0.000001816 -0.000000923 10 6 0.000000593 -0.000000612 0.000000589 11 6 0.000000415 -0.000000244 0.000000497 12 6 0.000000449 0.000000262 0.000000357 13 6 0.000000081 0.000000289 0.000000153 14 6 -0.000000057 0.000000472 0.000000024 15 6 -0.000000423 0.000000697 -0.000000184 16 6 -0.000000205 0.000000320 0.000000028 17 6 -0.000000034 0.000000027 -0.000000125 18 6 -0.000000140 -0.000000224 -0.000000193 19 6 -0.000000458 -0.000001482 -0.000000888 20 6 -0.000000228 -0.000000505 -0.000000455 21 6 -0.000000158 -0.000000757 -0.000000360 22 6 -0.000000232 -0.000001056 -0.000000492 23 6 -0.000000259 -0.000001229 -0.000000638 24 6 -0.000000385 -0.000000983 -0.000000652 25 6 -0.000000361 -0.000000617 -0.000000525 26 6 0.000000066 0.000000526 0.000000124 27 6 -0.000000072 0.000000458 0.000000113 28 6 -0.000000072 0.000000695 0.000000143 29 6 0.000000093 0.000000945 0.000000336 30 6 0.000000143 0.000001041 0.000000538 31 6 0.000000149 0.000000823 0.000000393 32 1 0.000000698 -0.000000780 0.000000417 33 1 0.000000675 0.000000288 0.000000698 34 1 -0.000000127 -0.000000050 -0.000000149 35 1 0.000000045 0.000000728 0.000000222 36 1 -0.000000110 -0.000000045 -0.000000102 37 1 -0.000000051 -0.000000675 -0.000000233 38 1 -0.000000172 -0.000001229 -0.000000520 39 1 -0.000000488 -0.000001068 -0.000000793 40 1 -0.000000365 -0.000000512 -0.000000489 41 1 -0.000000166 0.000000254 -0.000000059 42 1 0.000000071 0.000001132 0.000000386 43 1 0.000000267 0.000001270 0.000000617 44 1 0.000000451 0.000000324 0.000000568 45 1 0.000000328 -0.000000007 0.000000275 46 1 -0.000000457 0.000000478 -0.000000306 47 1 -0.000000466 0.000000794 -0.000000225 48 1 -0.000000373 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000530 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 0.000000040 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= 2.41D-11 DEPred=-1.21D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.16725372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 -0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.268550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596145 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922798 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993491 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069888 8.959579 37 1 0 -1.020145 6.779493 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950907 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931007 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212566 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271993 3.817854 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981844 7.997371 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928167 6.837470 4.794719 3.124972 33 H 6.782696 3.424329 5.081038 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678325 7.984225 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475663 40 H 4.925973 7.377589 7.958784 3.626003 5.627385 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315877 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186464 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543050 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828817 5.644500 29 C 6.186651 5.536353 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073366 5.635860 8.110850 38 H 8.098128 10.329709 5.836085 3.492406 9.136821 39 H 6.639074 8.699332 4.891983 3.494772 7.502372 40 H 5.135305 7.229731 2.524955 5.648040 6.229098 41 H 4.196352 4.568172 4.926723 10.706383 4.597910 42 H 7.135027 6.263850 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934404 24 C 8.384582 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821440 6.313055 7.047302 38 H 10.098435 8.352980 8.558073 8.275878 8.863998 39 H 8.636397 7.297497 6.941212 7.075225 7.214666 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701049 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353296 6.843829 33 H 9.104160 10.069964 10.132475 9.232117 8.174417 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308097 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104784 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632973 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638080 5.958385 5.404079 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149677 8.385525 9.278803 5.635470 6.817837 38 H 11.045406 9.135773 10.909118 7.025672 8.942898 39 H 9.444199 7.408347 9.508977 5.021417 8.084452 40 H 7.128748 6.481394 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237927 44 H 6.033374 7.108824 9.063441 8.307975 6.114524 45 H 4.831140 5.527644 7.345654 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544061 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392311 6.055864 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191438217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000073 0.000000419 0.000000027 2 9 0.000000235 0.000000923 0.000000539 3 9 -0.000000169 0.000000604 0.000000041 4 8 -0.000000076 0.000000063 -0.000000123 5 7 0.000000511 -0.000000082 0.000000239 6 7 0.000000523 -0.000000394 0.000000477 7 7 0.000000594 -0.000000299 0.000000528 8 7 -0.000000235 -0.000000016 -0.000000172 9 7 -0.000000473 -0.000001781 -0.000000983 10 6 0.000000629 -0.000000581 0.000000416 11 6 0.000000723 0.000000152 0.000000711 12 6 0.000000259 0.000000047 0.000000375 13 6 0.000000049 0.000000335 0.000000119 14 6 -0.000000127 0.000000534 0.000000082 15 6 -0.000000320 0.000000648 -0.000000135 16 6 0.000000003 0.000000228 -0.000000039 17 6 -0.000000091 -0.000000022 -0.000000050 18 6 -0.000000126 -0.000000159 -0.000000230 19 6 -0.000000309 -0.000001576 -0.000000749 20 6 -0.000000213 -0.000000547 -0.000000293 21 6 -0.000000128 -0.000000720 -0.000000370 22 6 -0.000000210 -0.000001051 -0.000000528 23 6 -0.000000410 -0.000001144 -0.000000704 24 6 -0.000000415 -0.000000984 -0.000000725 25 6 -0.000000314 -0.000000712 -0.000000496 26 6 0.000000058 0.000000534 0.000000298 27 6 -0.000000055 0.000000471 0.000000088 28 6 -0.000000009 0.000000649 0.000000176 29 6 0.000000047 0.000000982 0.000000354 30 6 0.000000195 0.000001043 0.000000427 31 6 0.000000213 0.000000811 0.000000432 32 1 0.000000655 -0.000000790 0.000000380 33 1 0.000000665 0.000000223 0.000000721 34 1 -0.000000082 -0.000000112 -0.000000112 35 1 -0.000000020 0.000000685 0.000000221 36 1 -0.000000057 -0.000000062 -0.000000068 37 1 -0.000000054 -0.000000620 -0.000000238 38 1 -0.000000152 -0.000001212 -0.000000502 39 1 -0.000000485 -0.000001100 -0.000000789 40 1 -0.000000396 -0.000000501 -0.000000537 41 1 -0.000000115 0.000000226 -0.000000068 42 1 0.000000070 0.000001116 0.000000410 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000438 0.000000365 0.000000494 45 1 0.000000336 -0.000000012 0.000000340 46 1 -0.000000499 0.000000478 -0.000000324 47 1 -0.000000484 0.000000814 -0.000000204 48 1 -0.000000372 0.000000876 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 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= -2.86D-11 DEPred=-1.27D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.10818367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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-3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.874596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386542 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111876 11.211065 5.092799 6 7 0 2.119617 10.938335 5.949377 7 7 0 2.690757 12.639407 4.570851 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765259 4.201916 11.975029 10 6 0 3.039175 11.819614 5.596136 11 6 0 1.470165 12.222807 4.280612 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342814 4.378002 15 6 0 -1.367100 7.117276 3.454777 16 6 0 -1.474114 7.894577 5.808751 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110076 6.365487 10.063857 22 6 0 0.820339 5.789967 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266332 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436318 2.099191 32 1 0 3.993489 11.875804 6.102691 33 1 0 0.819211 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020126 6.779532 10.485428 38 1 0 0.631350 5.743174 11.980535 39 1 0 3.191584 4.950863 8.610002 40 1 0 1.514936 5.971680 7.106320 41 1 0 1.959753 8.677237 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515249 3.636676 48 1 0 -1.369384 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150263 9.016921 10.175151 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597607 4.029091 5.272002 3.817864 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075902 7.048703 22 C 6.074299 9.959003 11.629705 6.963133 7.959510 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297209 9.317123 9.905934 5.611661 7.147311 25 C 4.981842 7.997377 8.968449 4.473590 6.123608 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837455 4.794721 3.124972 33 H 6.782685 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357059 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743923 11.363590 6.577999 7.298244 38 H 6.770950 10.821203 12.678315 7.984217 8.807362 39 H 7.122506 9.756665 9.743999 5.799741 7.475696 40 H 4.925970 7.377601 7.958796 3.626022 5.627422 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153628 2.315878 6.154668 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472445 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438602 0.000000 9 N 9.186727 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962269 0.000000 11 C 2.203732 1.321983 5.672338 11.349282 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172542 10.365092 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039319 2.306679 7.760709 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252534 10.400550 6.487083 1.163107 9.112919 20 C 5.632514 7.872639 2.462875 5.393382 6.856319 21 C 6.543043 8.796582 3.732599 4.832374 7.721776 22 C 7.268857 9.520632 4.877819 3.510173 8.339915 23 C 7.197320 9.410066 5.090055 2.592275 8.176543 24 C 6.376951 8.549059 4.252047 3.511258 7.359428 25 C 5.543386 7.742704 2.871081 4.833950 6.659309 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665662 1.081882 33 H 3.232569 2.148952 6.167529 12.293745 3.146768 34 H 3.251703 5.040936 1.913832 8.166089 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717064 8.197395 37 H 6.908645 9.115426 4.073363 5.635861 8.110828 38 H 8.098116 10.329694 5.836083 3.492406 9.136809 39 H 6.639115 8.699383 4.891985 3.494772 7.502423 40 H 5.135349 7.229781 2.524958 5.648040 6.229148 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981602 4.117854 45 H 2.521033 4.186617 2.766222 9.226173 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386759 8.973218 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381604 6.411710 6.529583 6.146627 6.769434 22 C 9.262767 7.492122 7.596449 7.344967 7.885374 23 C 9.267952 7.684052 7.631081 7.543968 7.934401 24 C 8.384609 6.840148 6.599870 6.599408 6.872790 25 C 7.406790 5.641350 5.344394 5.237346 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747417 5.877623 4.951777 5.672068 37 H 8.621515 6.564209 6.821426 6.313051 7.047305 38 H 10.098418 8.352964 8.558064 8.275875 8.864000 39 H 8.636438 7.297516 6.941224 7.075227 7.214658 40 H 6.860263 5.154851 4.628406 4.613568 4.790854 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909895 7.156928 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539289 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395246 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715108 27 C 8.701212 9.609097 9.364006 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856184 11.712666 10.522979 9.381385 30 C 10.332889 11.440588 11.459996 10.364852 9.134186 31 C 8.979198 10.110786 10.191784 9.149173 7.886792 32 H 7.930554 8.381536 8.115128 7.353337 6.843868 33 H 9.104146 10.069955 10.132483 9.232141 8.174440 34 H 5.107208 6.002231 5.849499 4.732822 3.539557 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668637 7.394873 6.411512 42 H 11.925692 12.922291 12.749783 11.539434 10.419769 43 H 11.064790 12.224687 12.326940 11.277438 10.014076 44 H 7.097183 8.255978 8.569512 7.792931 6.556462 45 H 5.425957 6.527300 6.827122 6.108557 4.918106 46 H 6.441717 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935565 8.090675 7.125548 5.813449 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341463 9.146000 10.516515 11.167017 10.526916 38 H 10.057747 10.632964 12.018660 12.853053 12.391350 39 H 8.148507 8.179877 9.462088 10.598639 10.582425 40 H 5.896215 6.121872 7.460155 8.471809 8.316550 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859562 8.747115 8.548865 5.221554 5.207273 37 H 9.149664 8.385506 9.278773 5.635459 6.817832 38 H 11.045397 9.135764 10.909100 7.025664 8.942895 39 H 9.444210 7.408405 9.509014 5.021428 8.084455 40 H 7.128761 6.481449 7.589313 2.755667 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247583 7.421938 6.262556 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807134 10.090438 7.331106 5.431295 42 H 11.095783 12.250109 13.924515 11.573569 9.489885 43 H 9.732362 11.175767 13.144308 11.547108 9.237937 44 H 6.033365 7.108798 9.063423 8.307992 6.114543 45 H 4.831135 5.527618 7.345637 6.680163 4.606845 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190154768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000011 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3173 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2255 200. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000041 0.000000386 0.000000103 2 9 0.000000300 0.000000900 0.000000550 3 9 -0.000000143 0.000000595 0.000000032 4 8 -0.000000069 0.000000015 -0.000000013 5 7 0.000000483 -0.000000051 0.000000511 6 7 0.000000461 -0.000000410 0.000000249 7 7 0.000000748 -0.000000233 0.000000576 8 7 -0.000000145 -0.000000042 -0.000000117 9 7 -0.000000468 -0.000001779 -0.000000977 10 6 0.000000601 -0.000000567 0.000000521 11 6 0.000000577 -0.000000102 0.000000558 12 6 0.000000362 0.000000173 0.000000365 13 6 0.000000070 0.000000298 0.000000145 14 6 -0.000000070 0.000000505 0.000000044 15 6 -0.000000386 0.000000678 -0.000000171 16 6 -0.000000100 0.000000288 0.000000015 17 6 -0.000000067 0.000000001 -0.000000083 18 6 -0.000000141 -0.000000194 -0.000000221 19 6 -0.000000254 -0.000001608 -0.000000703 20 6 -0.000000220 -0.000000528 -0.000000382 21 6 -0.000000160 -0.000000742 -0.000000401 22 6 -0.000000314 -0.000001024 -0.000000475 23 6 -0.000000365 -0.000001167 -0.000000712 24 6 -0.000000372 -0.000000974 -0.000000767 25 6 -0.000000379 -0.000000623 -0.000000518 26 6 0.000000035 0.000000540 0.000000180 27 6 -0.000000046 0.000000461 0.000000083 28 6 -0.000000052 0.000000681 0.000000153 29 6 0.000000076 0.000000958 0.000000345 30 6 0.000000172 0.000001039 0.000000491 31 6 0.000000165 0.000000819 0.000000403 32 1 0.000000669 -0.000000785 0.000000400 33 1 0.000000655 0.000000268 0.000000686 34 1 -0.000000125 -0.000000063 -0.000000130 35 1 0.000000020 0.000000723 0.000000215 36 1 -0.000000087 -0.000000047 -0.000000103 37 1 -0.000000043 -0.000000667 -0.000000232 38 1 -0.000000154 -0.000001236 -0.000000494 39 1 -0.000000464 -0.000001083 -0.000000781 40 1 -0.000000368 -0.000000507 -0.000000499 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001126 0.000000396 43 1 0.000000267 0.000001264 0.000000627 44 1 0.000000435 0.000000349 0.000000531 45 1 0.000000333 -0.000000016 0.000000297 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000473 0.000000803 -0.000000216 48 1 -0.000000372 0.000000853 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000528 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 0.000000030 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.18D-11 DEPred=-3.87D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.91451755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-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 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.670663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697039 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039184 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280604 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365457 10.063854 22 6 0 0.820325 5.789940 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266350 5.347902 9.013793 25 6 0 1.326210 5.922809 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819238 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020155 6.779474 10.485422 38 1 0 0.631323 5.743122 11.980528 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971738 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255088 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444974 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631360 5.337293 5.675141 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175142 10 C 7.212569 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029097 5.271991 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317114 9.905926 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837472 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291908 6.230519 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743943 11.363608 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807390 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377583 7.958777 3.625993 5.627369 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433655 1.304840 8.894367 5.985053 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632506 7.872632 2.462875 5.393383 6.856309 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339926 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376914 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500217 5.184423 11.515258 4.793941 28 C 5.494156 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536352 7.209795 13.920857 6.317580 30 C 5.925642 5.438111 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908682 9.115470 4.073368 5.635860 8.110867 38 H 8.098142 10.329723 5.836086 3.492406 9.136836 39 H 6.639059 8.699315 4.891982 3.494773 7.502354 40 H 5.135287 7.229712 2.524953 5.648040 6.229078 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263849 8.282896 14.922185 7.144171 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470235 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973217 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381625 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596459 7.344970 7.885373 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344383 5.237344 5.562448 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587160 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714869 5.089184 4.354289 5.125957 5.094785 30 C 4.376789 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951776 5.672064 37 H 8.621558 6.564244 6.821446 6.313058 7.047300 38 H 10.098447 8.352989 8.558079 8.275879 8.863997 39 H 8.636382 7.297488 6.941207 7.075224 7.214670 40 H 6.860204 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701049 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905710 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060145 8.909869 7.156915 33 H 5.732499 7.626451 7.224900 11.301362 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856194 11.712666 10.522971 9.381376 30 C 10.332900 11.440597 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930568 8.381543 8.115106 7.353285 6.843819 33 H 9.104169 10.069971 10.132475 9.232109 8.174409 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097206 8.255996 8.569514 7.792917 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779212 7.935559 8.090678 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212630 7.220860 33 H 3.166474 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018675 12.853068 12.391365 39 H 8.148490 8.179859 9.462071 10.598623 10.582409 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548880 5.221555 5.207273 37 H 9.149683 8.385544 9.278818 5.635475 6.817840 38 H 11.045411 9.135789 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755638 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995285 4.866319 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557234 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573553 9.489867 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114513 45 H 4.831144 5.527657 7.345664 6.680137 4.606810 46 H 5.808379 6.877565 8.454208 6.377365 4.041434 47 H 5.372533 6.965267 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190935360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3478 127. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 1504. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000080 0.000000410 0.000000048 2 9 0.000000247 0.000000917 0.000000534 3 9 -0.000000160 0.000000602 0.000000034 4 8 -0.000000065 0.000000055 -0.000000115 5 7 0.000000477 -0.000000172 0.000000331 6 7 0.000000487 -0.000000370 0.000000388 7 7 0.000000721 -0.000000315 0.000000633 8 7 -0.000000234 0.000000008 -0.000000230 9 7 -0.000000480 -0.000001773 -0.000000990 10 6 0.000000637 -0.000000515 0.000000372 11 6 0.000000677 0.000000110 0.000000700 12 6 0.000000285 0.000000101 0.000000384 13 6 0.000000033 0.000000328 0.000000129 14 6 -0.000000129 0.000000538 0.000000084 15 6 -0.000000326 0.000000645 -0.000000137 16 6 0.000000055 0.000000208 -0.000000005 17 6 -0.000000142 -0.000000010 -0.000000041 18 6 -0.000000151 -0.000000145 -0.000000265 19 6 -0.000000385 -0.000001532 -0.000000817 20 6 -0.000000192 -0.000000562 -0.000000269 21 6 -0.000000144 -0.000000720 -0.000000347 22 6 -0.000000143 -0.000001085 -0.000000542 23 6 -0.000000375 -0.000001164 -0.000000680 24 6 -0.000000406 -0.000000997 -0.000000640 25 6 -0.000000295 -0.000000713 -0.000000518 26 6 0.000000056 0.000000540 0.000000274 27 6 -0.000000055 0.000000471 0.000000090 28 6 -0.000000010 0.000000646 0.000000194 29 6 0.000000043 0.000000986 0.000000351 30 6 0.000000193 0.000001041 0.000000436 31 6 0.000000205 0.000000811 0.000000440 32 1 0.000000642 -0.000000796 0.000000377 33 1 0.000000628 0.000000245 0.000000680 34 1 -0.000000088 -0.000000108 -0.000000115 35 1 -0.000000018 0.000000686 0.000000219 36 1 -0.000000051 -0.000000059 -0.000000076 37 1 -0.000000052 -0.000000617 -0.000000239 38 1 -0.000000153 -0.000001205 -0.000000507 39 1 -0.000000495 -0.000001100 -0.000000792 40 1 -0.000000401 -0.000000505 -0.000000539 41 1 -0.000000118 0.000000229 -0.000000070 42 1 0.000000071 0.000001117 0.000000404 43 1 0.000000266 0.000001256 0.000000637 44 1 0.000000438 0.000000358 0.000000493 45 1 0.000000339 -0.000000012 0.000000324 46 1 -0.000000496 0.000000477 -0.000000324 47 1 -0.000000482 0.000000814 -0.000000205 48 1 -0.000000372 0.000000875 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000528 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 0.000000026 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= 5.46D-12 DEPred=-7.67D-12 R=-7.11D-01 Trust test=-7.11D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.25091358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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0.00000 3.14030 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.832559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938333 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264259 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142133 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631344 5.743164 11.980533 39 1 0 3.191591 4.950879 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634456 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206954 3.088517 1.350426 7 N 7.631355 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409144 2.763986 4.380979 9 N 9.349677 12.700827 13.150263 9.016920 10.175148 10 C 7.212568 5.853090 6.192068 4.070751 2.082826 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998005 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847543 37 H 4.424022 8.743927 11.363593 6.578003 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807367 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627409 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672337 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242643 7.370881 1.378628 6.862795 6.549240 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543046 8.796585 3.732600 4.832374 7.721778 22 C 7.268859 9.520633 4.877819 3.510173 8.339916 23 C 7.197315 9.410061 5.090055 2.592275 8.176538 24 C 6.376941 8.549048 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665397 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494146 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438107 6.691542 13.794184 6.220033 31 C 4.916582 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665653 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908653 9.115435 4.073364 5.635861 8.110836 38 H 8.098121 10.329699 5.836084 3.492406 9.136814 39 H 6.639101 8.699366 4.891984 3.494772 7.502406 40 H 5.135334 7.229764 2.524957 5.648040 6.229131 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922184 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990740 9.638741 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179703 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213437 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368947 5.284207 4.933881 5.478598 21 C 8.381607 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641346 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098423 8.352969 8.558067 8.275876 8.864000 39 H 8.636424 7.297509 6.941220 7.075226 7.214662 40 H 6.860249 5.154842 4.628401 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060151 8.909887 7.156924 33 H 5.732498 7.626442 7.224898 11.301369 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142269 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539290 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395246 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079498 9.034266 7.925745 6.715105 27 C 8.701214 9.609099 9.364006 8.141996 7.057329 28 C 10.084497 10.992478 10.722787 9.478704 8.418512 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110788 10.191783 9.149170 7.886790 32 H 7.930556 8.381536 8.115121 7.353323 6.843855 33 H 9.104150 10.069957 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922292 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556459 45 H 5.425961 6.527303 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935487 7.822522 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341467 9.146004 10.516518 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853056 12.391353 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896210 6.121867 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747115 8.548869 5.221555 5.207273 37 H 9.149668 8.385514 9.278782 5.635462 6.817833 38 H 11.045400 9.135768 10.909105 7.025666 8.942896 39 H 9.444206 7.408385 9.509002 5.021424 8.084454 40 H 7.128756 6.481430 7.589301 2.755660 5.630267 41 H 3.369568 5.286251 4.249555 3.171776 4.523268 42 H 3.390737 7.995271 4.866331 6.933455 6.065734 43 H 2.136404 8.009655 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489881 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108806 9.063428 8.307986 6.114536 45 H 4.831138 5.527626 7.345642 6.680157 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156756 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190403356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3261 486. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000391 0.000000101 2 9 0.000000310 0.000000896 0.000000539 3 9 -0.000000133 0.000000593 0.000000024 4 8 -0.000000085 0.000000014 -0.000000001 5 7 0.000000595 -0.000000051 0.000000581 6 7 0.000000364 -0.000000393 0.000000159 7 7 0.000000813 -0.000000171 0.000000557 8 7 -0.000000161 -0.000000038 -0.000000109 9 7 -0.000000412 -0.000001814 -0.000000926 10 6 0.000000598 -0.000000614 0.000000571 11 6 0.000000432 -0.000000182 0.000000548 12 6 0.000000401 0.000000230 0.000000376 13 6 0.000000066 0.000000296 0.000000133 14 6 -0.000000069 0.000000501 0.000000034 15 6 -0.000000392 0.000000681 -0.000000175 16 6 -0.000000080 0.000000286 0.000000022 17 6 -0.000000062 0.000000006 -0.000000083 18 6 -0.000000132 -0.000000196 -0.000000236 19 6 -0.000000508 -0.000001451 -0.000000931 20 6 -0.000000219 -0.000000529 -0.000000390 21 6 -0.000000149 -0.000000751 -0.000000352 22 6 -0.000000176 -0.000001083 -0.000000520 23 6 -0.000000266 -0.000001227 -0.000000629 24 6 -0.000000392 -0.000000988 -0.000000608 25 6 -0.000000339 -0.000000644 -0.000000519 26 6 0.000000047 0.000000537 0.000000163 27 6 -0.000000065 0.000000465 0.000000101 28 6 -0.000000056 0.000000678 0.000000165 29 6 0.000000078 0.000000961 0.000000334 30 6 0.000000161 0.000001041 0.000000504 31 6 0.000000168 0.000000809 0.000000418 32 1 0.000000689 -0.000000776 0.000000405 33 1 0.000000672 0.000000277 0.000000689 34 1 -0.000000120 -0.000000058 -0.000000141 35 1 0.000000022 0.000000721 0.000000216 36 1 -0.000000092 -0.000000050 -0.000000097 37 1 -0.000000054 -0.000000661 -0.000000235 38 1 -0.000000170 -0.000001223 -0.000000525 39 1 -0.000000497 -0.000001070 -0.000000794 40 1 -0.000000375 -0.000000507 -0.000000505 41 1 -0.000000154 0.000000251 -0.000000069 42 1 0.000000072 0.000001128 0.000000392 43 1 0.000000266 0.000001266 0.000000623 44 1 0.000000442 0.000000333 0.000000538 45 1 0.000000328 -0.000000014 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000801 -0.000000217 48 1 -0.000000372 0.000000849 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000031 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= 1.55D-11 DEPred=-4.83D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.60058183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 -0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.907792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596144 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365455 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347906 9.013794 25 6 0 1.326212 5.922812 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020158 6.779469 10.485422 38 1 0 0.631321 5.743119 11.980528 39 1 0 3.191617 4.950934 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317113 9.905925 5.611648 7.147277 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837474 4.794719 3.124972 33 H 6.782703 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298286 38 H 6.770949 10.821218 12.678331 7.984232 8.807391 39 H 7.122508 9.756648 9.743982 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625991 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390144 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543060 8.796601 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359375 25 C 5.543343 7.742656 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494158 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110869 38 H 8.098142 10.329724 5.836087 3.492405 9.136836 39 H 6.639052 8.699307 4.891982 3.494772 7.502345 40 H 5.135279 7.229704 2.524953 5.648040 6.229069 41 H 4.196356 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750373 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631082 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599407 6.872800 25 C 7.406751 5.641330 5.344381 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098448 8.352991 8.558080 8.275880 8.863997 39 H 8.636376 7.297485 6.941205 7.075223 7.214671 40 H 6.860198 5.154812 4.628381 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115100 7.353277 6.843811 33 H 9.104170 10.069971 10.132473 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014067 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527320 6.827123 6.108540 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166475 3.691032 4.104780 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341485 9.146020 10.516535 11.167037 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391366 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896192 6.121849 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385545 9.278821 5.635477 6.817840 38 H 11.045412 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408317 9.508957 5.021410 8.084450 40 H 7.128740 6.481364 7.589254 2.755636 5.630263 41 H 3.369568 5.286260 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866320 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090453 7.331087 5.431270 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114510 45 H 4.831146 5.527660 7.345666 6.680134 4.606806 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191322846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000058 0.000000405 0.000000063 2 9 0.000000245 0.000000917 0.000000533 3 9 -0.000000163 0.000000604 0.000000040 4 8 -0.000000054 0.000000051 -0.000000112 5 7 0.000000432 -0.000000184 0.000000344 6 7 0.000000510 -0.000000414 0.000000425 7 7 0.000000707 -0.000000366 0.000000688 8 7 -0.000000210 -0.000000003 -0.000000227 9 7 -0.000000501 -0.000001759 -0.000001010 10 6 0.000000649 -0.000000428 0.000000295 11 6 0.000000739 0.000000160 0.000000671 12 6 0.000000268 0.000000091 0.000000372 13 6 0.000000026 0.000000304 0.000000136 14 6 -0.000000123 0.000000533 0.000000085 15 6 -0.000000339 0.000000653 -0.000000136 16 6 0.000000014 0.000000221 -0.000000025 17 6 -0.000000141 -0.000000005 -0.000000048 18 6 -0.000000160 -0.000000157 -0.000000223 19 6 -0.000000192 -0.000001651 -0.000000642 20 6 -0.000000199 -0.000000557 -0.000000278 21 6 -0.000000171 -0.000000700 -0.000000378 22 6 -0.000000279 -0.000001018 -0.000000501 23 6 -0.000000413 -0.000001144 -0.000000718 24 6 -0.000000393 -0.000000988 -0.000000786 25 6 -0.000000335 -0.000000689 -0.000000543 26 6 0.000000061 0.000000539 0.000000276 27 6 -0.000000033 0.000000464 0.000000072 28 6 -0.000000023 0.000000660 0.000000178 29 6 0.000000049 0.000000978 0.000000362 30 6 0.000000203 0.000001036 0.000000435 31 6 0.000000179 0.000000833 0.000000419 32 1 0.000000622 -0.000000806 0.000000374 33 1 0.000000624 0.000000245 0.000000689 34 1 -0.000000091 -0.000000108 -0.000000115 35 1 -0.000000014 0.000000690 0.000000220 36 1 -0.000000047 -0.000000055 -0.000000087 37 1 -0.000000029 -0.000000613 -0.000000239 38 1 -0.000000140 -0.000001198 -0.000000477 39 1 -0.000000475 -0.000001128 -0.000000794 40 1 -0.000000402 -0.000000521 -0.000000531 41 1 -0.000000118 0.000000228 -0.000000063 42 1 0.000000071 0.000001117 0.000000409 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000437 0.000000360 0.000000497 45 1 0.000000337 -0.000000015 0.000000342 46 1 -0.000000488 0.000000475 -0.000000321 47 1 -0.000000477 0.000000815 -0.000000208 48 1 -0.000000371 0.000000874 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000529 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 0.000000042 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= 2.14D-11 DEPred=-5.91D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.63804384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.480641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978180 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819614 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684189 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110071 6.365497 10.063858 22 6 0 0.820344 5.789978 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266328 5.347854 9.013786 25 6 0 1.326190 5.922764 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971347 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102692 33 1 0 0.819207 12.621160 3.514932 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733575 7.069890 8.959579 37 1 0 -1.020117 6.779551 10.485429 38 1 0 0.631359 5.743194 11.980537 39 1 0 3.191576 4.950846 8.610000 40 1 0 1.514927 5.971663 7.106317 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940703 11.088942 4.832315 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485809 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424935 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337287 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088569 3.016211 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733141 10.833264 6.075898 7.048694 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611664 7.147316 25 C 4.981842 7.997379 8.968452 4.473594 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081063 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298228 38 H 6.770951 10.821198 12.678310 7.984212 8.807350 39 H 7.122505 9.756669 9.744005 5.799747 7.475706 40 H 4.925969 7.377606 7.958802 3.626030 5.627435 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632511 7.872638 2.462875 5.393382 6.856317 21 C 6.543033 8.796571 3.732598 4.832375 7.721765 22 C 7.268848 9.520621 4.877818 3.510173 8.339905 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376956 8.549066 4.252047 3.511258 7.359434 25 C 5.543393 7.742712 2.871082 4.833950 6.659317 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494141 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908629 9.115408 4.073361 5.635862 8.110809 38 H 8.098102 10.329679 5.836082 3.492406 9.136794 39 H 6.639127 8.699397 4.891986 3.494772 7.502437 40 H 5.135364 7.229797 2.524960 5.648040 6.229165 41 H 4.196340 4.568181 4.926723 10.706383 4.597904 42 H 7.135014 6.263847 8.282895 14.922185 7.144158 43 H 6.722187 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638739 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088565 6.954195 4.179702 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973217 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411703 6.529578 6.146626 6.769436 22 C 9.262757 7.492116 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384615 6.840152 6.599872 6.599409 6.872789 25 C 7.406797 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747416 5.877623 4.951777 5.672069 37 H 8.621498 6.564196 6.821418 6.313048 7.047307 38 H 10.098404 8.352955 8.558059 8.275873 8.864002 39 H 8.636450 7.297524 6.941229 7.075229 7.214657 40 H 6.860278 5.154861 4.628413 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887904 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142001 7.057335 28 C 10.084492 10.992473 10.722787 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381387 30 C 10.332886 11.440584 11.459996 10.364855 9.134188 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930542 8.381524 8.115125 7.353344 6.843875 33 H 9.104137 10.069946 10.132482 9.232147 8.174447 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411515 42 H 11.925688 12.922288 12.749783 11.539437 10.419771 43 H 11.064786 12.224683 12.326939 11.277441 10.014078 44 H 7.097177 8.255972 8.569511 7.792935 6.556467 45 H 5.425949 6.527294 6.827120 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150817 4.920390 47 H 6.779225 7.935569 8.090676 7.125547 5.813447 48 H 7.832420 8.935365 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212613 7.220846 33 H 3.166491 3.691058 4.104806 4.099196 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516508 11.167011 10.526909 38 H 10.057742 10.632959 12.018655 12.853049 12.391345 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896221 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747113 8.548863 5.221554 5.207273 37 H 9.149656 8.385487 9.278757 5.635453 6.817829 38 H 11.045392 9.135747 10.909087 7.025660 8.942893 39 H 9.444215 7.408420 9.509026 5.021433 8.084457 40 H 7.128766 6.481466 7.589327 2.755675 5.630270 41 H 3.369568 5.286247 4.249564 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108170 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331112 5.431303 42 H 11.095783 12.250103 13.924510 11.573574 9.489891 43 H 9.732362 11.175760 13.144303 11.547112 9.237943 44 H 6.033364 7.108787 9.063414 8.308000 6.114552 45 H 4.831134 5.527604 7.345627 6.680171 4.606856 46 H 5.808383 6.877573 8.454214 6.377347 4.041411 47 H 5.372543 6.965289 8.864662 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190259185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2377 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000024 0.000000368 0.000000124 2 9 0.000000318 0.000000896 0.000000534 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000076 0.000000013 0.000000003 5 7 0.000000481 0.000000040 0.000000568 6 7 0.000000471 -0.000000489 0.000000256 7 7 0.000000713 -0.000000261 0.000000599 8 7 -0.000000066 -0.000000062 -0.000000099 9 7 -0.000000394 -0.000001826 -0.000000909 10 6 0.000000610 -0.000000511 0.000000505 11 6 0.000000539 -0.000000131 0.000000439 12 6 0.000000392 0.000000215 0.000000348 13 6 0.000000066 0.000000250 0.000000154 14 6 -0.000000054 0.000000465 0.000000036 15 6 -0.000000426 0.000000705 -0.000000179 16 6 -0.000000266 0.000000362 -0.000000027 17 6 -0.000000044 0.000000038 -0.000000134 18 6 -0.000000149 -0.000000246 -0.000000115 19 6 -0.000000532 -0.000001435 -0.000000955 20 6 -0.000000218 -0.000000506 -0.000000463 21 6 -0.000000134 -0.000000767 -0.000000355 22 6 -0.000000187 -0.000001076 -0.000000504 23 6 -0.000000262 -0.000001227 -0.000000648 24 6 -0.000000384 -0.000000993 -0.000000591 25 6 -0.000000360 -0.000000622 -0.000000497 26 6 0.000000065 0.000000536 0.000000135 27 6 -0.000000052 0.000000454 0.000000098 28 6 -0.000000081 0.000000707 0.000000125 29 6 0.000000097 0.000000939 0.000000349 30 6 0.000000156 0.000001037 0.000000532 31 6 0.000000137 0.000000837 0.000000374 32 1 0.000000674 -0.000000795 0.000000419 33 1 0.000000683 0.000000266 0.000000728 34 1 -0.000000129 -0.000000051 -0.000000141 35 1 0.000000050 0.000000729 0.000000226 36 1 -0.000000113 -0.000000047 -0.000000102 37 1 -0.000000054 -0.000000671 -0.000000226 38 1 -0.000000167 -0.000001223 -0.000000532 39 1 -0.000000501 -0.000001070 -0.000000790 40 1 -0.000000361 -0.000000520 -0.000000503 41 1 -0.000000163 0.000000250 -0.000000053 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001268 0.000000618 44 1 0.000000449 0.000000332 0.000000567 45 1 0.000000327 -0.000000011 0.000000301 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000461 0.000000797 -0.000000226 48 1 -0.000000371 0.000000839 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000529 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 0.000000032 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= -7.91D-11 DEPred=-1.48D-11 R= 5.34D+00 Trust test= 5.34D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.12022966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.365270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639390 4.570850 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922800 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950910 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409146 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607633 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807380 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252046 3.511258 7.359392 25 C 5.543357 7.742671 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184424 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821441 6.313056 7.047301 38 H 10.098438 8.352982 8.558074 8.275878 8.863998 39 H 8.636396 7.297495 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909871 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115108 7.353295 6.843829 33 H 9.104162 10.069965 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909121 7.025673 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128747 6.481392 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033376 7.108826 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112405 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190936906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3527 3449. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000010 0.000000398 0.000000061 2 9 0.000000239 0.000000921 0.000000537 3 9 -0.000000172 0.000000605 0.000000049 4 8 -0.000000051 0.000000061 -0.000000126 5 7 0.000000351 -0.000000124 0.000000250 6 7 0.000000605 -0.000000449 0.000000547 7 7 0.000000596 -0.000000409 0.000000654 8 7 -0.000000152 -0.000000019 -0.000000228 9 7 -0.000000434 -0.000001803 -0.000000948 10 6 0.000000637 -0.000000419 0.000000266 11 6 0.000000859 0.000000232 0.000000664 12 6 0.000000247 0.000000031 0.000000355 13 6 0.000000036 0.000000309 0.000000146 14 6 -0.000000113 0.000000522 0.000000096 15 6 -0.000000342 0.000000657 -0.000000133 16 6 -0.000000109 0.000000246 -0.000000049 17 6 -0.000000131 0.000000003 -0.000000084 18 6 -0.000000186 -0.000000171 -0.000000158 19 6 -0.000000484 -0.000001469 -0.000000908 20 6 -0.000000199 -0.000000541 -0.000000318 21 6 -0.000000136 -0.000000727 -0.000000313 22 6 -0.000000122 -0.000001085 -0.000000548 23 6 -0.000000328 -0.000001194 -0.000000639 24 6 -0.000000413 -0.000001008 -0.000000609 25 6 -0.000000276 -0.000000721 -0.000000515 26 6 0.000000066 0.000000533 0.000000287 27 6 -0.000000021 0.000000458 0.000000066 28 6 -0.000000026 0.000000669 0.000000152 29 6 0.000000057 0.000000968 0.000000371 30 6 0.000000205 0.000001036 0.000000432 31 6 0.000000170 0.000000846 0.000000400 32 1 0.000000623 -0.000000813 0.000000383 33 1 0.000000632 0.000000227 0.000000715 34 1 -0.000000091 -0.000000113 -0.000000104 35 1 -0.000000006 0.000000691 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000079 37 1 -0.000000051 -0.000000610 -0.000000243 38 1 -0.000000157 -0.000001192 -0.000000524 39 1 -0.000000513 -0.000001099 -0.000000800 40 1 -0.000000403 -0.000000512 -0.000000547 41 1 -0.000000120 0.000000226 -0.000000056 42 1 0.000000069 0.000001117 0.000000413 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000439 0.000000371 0.000000503 45 1 0.000000340 -0.000000013 0.000000351 46 1 -0.000000487 0.000000476 -0.000000321 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000371 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000530 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 0.000000039 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= 4.59D-11 DEPred=-8.37D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.64922468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 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3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.002000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201913 11.975029 10 6 0 3.039172 11.819618 5.596136 11 6 0 1.470159 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277743 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110070 6.365500 10.063859 22 6 0 0.820345 5.789980 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347849 9.013785 25 6 0 1.326189 5.922760 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875808 6.102689 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020114 6.779556 10.485430 38 1 0 0.631361 5.743197 11.980537 39 1 0 3.191572 4.950838 8.609999 40 1 0 1.514924 5.971656 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369380 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507069 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150263 9.016920 10.175153 10 C 7.212565 5.853087 6.192062 4.070753 2.082826 11 C 6.597604 4.029090 5.272005 3.817868 1.345972 12 C 4.088567 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075897 7.048694 22 C 6.074300 9.958999 11.629701 6.963129 7.959503 23 C 6.765144 10.226127 11.210974 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147321 25 C 4.981841 7.997380 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998003 6.928159 6.837450 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847538 37 H 4.424023 8.743914 11.363583 6.577991 7.298226 38 H 6.770951 10.821197 12.678309 7.984211 8.807349 39 H 7.122505 9.756671 9.744007 5.799749 7.475713 40 H 4.925969 7.377608 7.958804 3.626033 5.627442 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186730 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962274 0.000000 11 C 2.203732 1.321983 5.672340 11.349285 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252536 10.400555 6.487082 1.163107 9.112923 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543034 8.796572 3.732598 4.832374 7.721766 22 C 7.268850 9.520624 4.877818 3.510173 8.339908 23 C 7.197322 9.410069 5.090055 2.592275 8.176547 24 C 6.376963 8.549074 4.252047 3.511258 7.359443 25 C 5.543400 7.742719 2.871082 4.833950 6.659325 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793930 28 C 5.494139 5.080837 6.533952 12.828817 5.644487 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665668 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251704 5.040939 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897800 8.927697 3.350617 7.717063 8.197393 37 H 6.908628 9.115407 4.073360 5.635861 8.110809 38 H 8.098103 10.329679 5.836082 3.492405 9.136795 39 H 6.639136 8.699408 4.891986 3.494772 7.502448 40 H 5.135373 7.229807 2.524960 5.648040 6.229175 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135012 6.263844 8.282895 14.922185 7.144154 43 H 6.722185 6.106761 7.453148 14.707888 6.988171 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386761 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411701 6.529578 6.146626 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384622 6.840155 6.599874 6.599409 6.872788 25 C 7.406803 5.641357 5.344398 5.237347 5.562437 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621496 6.564194 6.821417 6.313048 7.047307 38 H 10.098404 8.352953 8.558058 8.275873 8.864002 39 H 8.636459 7.297528 6.941231 7.075229 7.214654 40 H 6.860286 5.154865 4.628416 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098613 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943547 7.060155 8.909900 7.156931 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887904 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701208 9.609093 9.364006 8.142003 7.057336 28 C 10.084491 10.992473 10.722787 9.478710 8.418518 29 C 10.848523 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364856 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930545 8.381528 8.115133 7.353354 6.843885 33 H 9.104136 10.069947 10.132484 9.232152 8.174452 34 H 5.107203 6.002228 5.849498 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277442 10.014079 44 H 7.097175 8.255970 8.569511 7.792936 6.556468 45 H 5.425947 6.527292 6.827121 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125544 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625550 6.449293 7.212610 7.220843 33 H 3.166491 3.691060 4.104807 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145992 10.516507 11.167010 10.526908 38 H 10.057741 10.632958 12.018654 12.853047 12.391344 39 H 8.148514 8.179884 9.462095 10.598645 10.582432 40 H 5.896224 6.121881 7.460164 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149655 8.385487 9.278754 5.635452 6.817829 38 H 11.045391 9.135749 10.909086 7.025659 8.942893 39 H 9.444216 7.408433 9.509033 5.021435 8.084457 40 H 7.128768 6.481477 7.589334 2.755678 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995262 4.866338 6.933454 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331114 5.431305 42 H 11.095783 12.250101 13.924509 11.573576 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108783 9.063411 8.308002 6.114555 45 H 4.831132 5.527601 7.345625 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041408 47 H 5.372544 6.965290 8.864662 7.544041 5.156741 48 H 6.703197 8.112409 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189994212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3104 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2781 383. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000008 0.000000375 0.000000130 2 9 0.000000329 0.000000892 0.000000526 3 9 -0.000000122 0.000000588 0.000000022 4 8 -0.000000089 0.000000012 0.000000015 5 7 0.000000532 -0.000000032 0.000000629 6 7 0.000000372 -0.000000406 0.000000139 7 7 0.000000836 -0.000000171 0.000000573 8 7 -0.000000096 -0.000000053 -0.000000103 9 7 -0.000000417 -0.000001811 -0.000000930 10 6 0.000000594 -0.000000595 0.000000566 11 6 0.000000427 -0.000000235 0.000000510 12 6 0.000000449 0.000000256 0.000000358 13 6 0.000000077 0.000000291 0.000000151 14 6 -0.000000062 0.000000471 0.000000029 15 6 -0.000000420 0.000000697 -0.000000183 16 6 -0.000000196 0.000000320 0.000000025 17 6 -0.000000049 0.000000026 -0.000000116 18 6 -0.000000145 -0.000000221 -0.000000190 19 6 -0.000000444 -0.000001490 -0.000000876 20 6 -0.000000222 -0.000000510 -0.000000445 21 6 -0.000000161 -0.000000753 -0.000000361 22 6 -0.000000232 -0.000001055 -0.000000492 23 6 -0.000000261 -0.000001229 -0.000000640 24 6 -0.000000384 -0.000000985 -0.000000652 25 6 -0.000000364 -0.000000617 -0.000000530 26 6 0.000000065 0.000000528 0.000000121 27 6 -0.000000073 0.000000459 0.000000115 28 6 -0.000000071 0.000000692 0.000000148 29 6 0.000000091 0.000000947 0.000000334 30 6 0.000000142 0.000001040 0.000000541 31 6 0.000000147 0.000000824 0.000000397 32 1 0.000000689 -0.000000782 0.000000414 33 1 0.000000667 0.000000291 0.000000691 34 1 -0.000000126 -0.000000050 -0.000000149 35 1 0.000000046 0.000000727 0.000000221 36 1 -0.000000108 -0.000000045 -0.000000102 37 1 -0.000000048 -0.000000672 -0.000000234 38 1 -0.000000170 -0.000001226 -0.000000515 39 1 -0.000000486 -0.000001072 -0.000000794 40 1 -0.000000367 -0.000000514 -0.000000490 41 1 -0.000000165 0.000000254 -0.000000060 42 1 0.000000072 0.000001133 0.000000385 43 1 0.000000267 0.000001269 0.000000616 44 1 0.000000452 0.000000325 0.000000566 45 1 0.000000328 -0.000000007 0.000000277 46 1 -0.000000458 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000036 Search for a local minimum. Step number 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= -4.37D-11 DEPred=-1.00D-11 R= 4.36D+00 Trust test= 4.36D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.45288000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -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 0.000022 0.000004 NO Predicted change in Energy=-9.664808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596144 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875790 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807379 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329710 5.836085 3.492405 9.136822 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144170 43 H 6.722196 6.106773 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596456 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149167 7.886786 32 H 7.930558 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132474 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385527 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191307056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3510 3363. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000068 0.000000415 0.000000036 2 9 0.000000237 0.000000924 0.000000537 3 9 -0.000000168 0.000000604 0.000000042 4 8 -0.000000077 0.000000064 -0.000000119 5 7 0.000000512 -0.000000068 0.000000259 6 7 0.000000520 -0.000000406 0.000000469 7 7 0.000000594 -0.000000299 0.000000531 8 7 -0.000000212 -0.000000025 -0.000000157 9 7 -0.000000462 -0.000001786 -0.000000974 10 6 0.000000630 -0.000000576 0.000000420 11 6 0.000000707 0.000000137 0.000000687 12 6 0.000000272 0.000000061 0.000000371 13 6 0.000000051 0.000000327 0.000000127 14 6 -0.000000124 0.000000525 0.000000076 15 6 -0.000000329 0.000000654 -0.000000137 16 6 -0.000000032 0.000000239 -0.000000041 17 6 -0.000000082 -0.000000015 -0.000000063 18 6 -0.000000129 -0.000000167 -0.000000218 19 6 -0.000000329 -0.000001565 -0.000000767 20 6 -0.000000215 -0.000000542 -0.000000311 21 6 -0.000000128 -0.000000723 -0.000000370 22 6 -0.000000212 -0.000001051 -0.000000524 23 6 -0.000000398 -0.000001150 -0.000000700 24 6 -0.000000412 -0.000000985 -0.000000719 25 6 -0.000000319 -0.000000706 -0.000000496 26 6 0.000000065 0.000000530 0.000000291 27 6 -0.000000053 0.000000468 0.000000087 28 6 -0.000000016 0.000000657 0.000000167 29 6 0.000000053 0.000000976 0.000000358 30 6 0.000000193 0.000001042 0.000000434 31 6 0.000000204 0.000000817 0.000000421 32 1 0.000000658 -0.000000792 0.000000384 33 1 0.000000668 0.000000225 0.000000727 34 1 -0.000000085 -0.000000110 -0.000000115 35 1 -0.000000015 0.000000687 0.000000223 36 1 -0.000000061 -0.000000061 -0.000000072 37 1 -0.000000053 -0.000000622 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000505 39 1 -0.000000487 -0.000001099 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000535 41 1 -0.000000117 0.000000226 -0.000000065 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000361 0.000000502 45 1 0.000000335 -0.000000010 0.000000339 46 1 -0.000000494 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000874 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000025 Search for a local minimum. Step number 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= 6.55D-11 DEPred=-9.66D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.72022649D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 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0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.478092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222806 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347866 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102691 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779528 10.485427 38 1 0 0.631348 5.743171 11.980534 39 1 0 3.191586 4.950867 8.610003 40 1 0 1.514937 5.971684 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272001 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075903 7.048704 22 C 6.074299 9.959003 11.629705 6.963134 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905933 5.611660 7.147309 25 C 4.981842 7.997376 8.968449 4.473589 6.123606 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298246 38 H 6.770950 10.821204 12.678316 7.984218 8.807364 39 H 7.122506 9.756664 9.743998 5.799740 7.475693 40 H 4.925970 7.377600 7.958794 3.626020 5.627418 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573534 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186726 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400549 6.487083 1.163107 9.112918 20 C 5.632514 7.872639 2.462875 5.393382 6.856319 21 C 6.543045 8.796583 3.732599 4.832374 7.721777 22 C 7.268858 9.520633 4.877819 3.510173 8.339916 23 C 7.197319 9.410065 5.090055 2.592275 8.176542 24 C 6.376948 8.549057 4.252047 3.511258 7.359425 25 C 5.543384 7.742702 2.871081 4.833950 6.659307 26 C 4.030771 4.384340 4.428572 11.349543 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494143 5.080837 6.533952 12.828817 5.644490 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665660 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908648 9.115429 4.073363 5.635861 8.110831 38 H 8.098118 10.329696 5.836083 3.492406 9.136811 39 H 6.639111 8.699379 4.891985 3.494772 7.502419 40 H 5.135345 7.229777 2.524958 5.648040 6.229144 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930555 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262767 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384607 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877623 4.951777 5.672068 37 H 8.621518 6.564211 6.821427 6.313051 7.047305 38 H 10.098420 8.352965 8.558065 8.275875 8.864000 39 H 8.636435 7.297514 6.941223 7.075227 7.214659 40 H 6.860260 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021262 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909893 7.156928 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142267 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886791 32 H 7.930555 8.381537 8.115127 7.353334 6.843865 33 H 9.104148 10.069956 10.132482 9.232139 8.174439 34 H 5.107208 6.002232 5.849499 4.732821 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097185 8.255979 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108556 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813450 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220847 33 H 3.166486 3.691053 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179875 9.462087 10.598638 10.582424 40 H 5.896213 6.121870 7.460154 8.471808 8.316548 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638079 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026384 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548866 5.221554 5.207273 37 H 9.149665 8.385509 9.278776 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942895 39 H 9.444209 7.408401 9.509011 5.021427 8.084454 40 H 7.128759 6.481444 7.589310 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331105 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114541 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372541 6.965282 8.864656 7.544049 5.156752 48 H 6.703194 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190132596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1108 585. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000030 0.000000385 0.000000105 2 9 0.000000302 0.000000899 0.000000549 3 9 -0.000000142 0.000000595 0.000000032 4 8 -0.000000070 0.000000014 -0.000000011 5 7 0.000000471 -0.000000055 0.000000511 6 7 0.000000463 -0.000000411 0.000000256 7 7 0.000000749 -0.000000237 0.000000581 8 7 -0.000000141 -0.000000043 -0.000000123 9 7 -0.000000465 -0.000001782 -0.000000974 10 6 0.000000601 -0.000000558 0.000000508 11 6 0.000000587 -0.000000097 0.000000558 12 6 0.000000364 0.000000169 0.000000362 13 6 0.000000070 0.000000297 0.000000145 14 6 -0.000000070 0.000000502 0.000000046 15 6 -0.000000387 0.000000680 -0.000000170 16 6 -0.000000114 0.000000292 0.000000009 17 6 -0.000000069 0.000000002 -0.000000084 18 6 -0.000000144 -0.000000195 -0.000000211 19 6 -0.000000264 -0.000001600 -0.000000712 20 6 -0.000000219 -0.000000527 -0.000000385 21 6 -0.000000158 -0.000000743 -0.000000397 22 6 -0.000000308 -0.000001025 -0.000000476 23 6 -0.000000361 -0.000001170 -0.000000708 24 6 -0.000000373 -0.000000976 -0.000000760 25 6 -0.000000378 -0.000000624 -0.000000518 26 6 0.000000037 0.000000540 0.000000177 27 6 -0.000000046 0.000000460 0.000000084 28 6 -0.000000053 0.000000682 0.000000151 29 6 0.000000077 0.000000957 0.000000345 30 6 0.000000170 0.000001039 0.000000494 31 6 0.000000162 0.000000821 0.000000402 32 1 0.000000666 -0.000000786 0.000000399 33 1 0.000000655 0.000000268 0.000000688 34 1 -0.000000123 -0.000000063 -0.000000131 35 1 0.000000022 0.000000723 0.000000215 36 1 -0.000000088 -0.000000047 -0.000000102 37 1 -0.000000043 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000495 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000508 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000299 46 1 -0.000000470 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000528 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 0.000000028 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= -6.55D-11 DEPred=-3.48D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.64597408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.603818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039184 11.819601 5.596143 11 6 0 1.470184 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365457 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819238 12.621140 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832312 45 1 0 -0.255088 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191591 6.206965 3.088519 1.350426 7 N 7.631361 5.337293 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175142 10 C 7.212570 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029097 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317114 9.905926 5.611650 7.147282 25 C 4.981844 7.997368 8.968441 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928167 6.837472 4.794720 3.124972 33 H 6.782700 3.424329 5.081034 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028377 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632506 7.872632 2.462875 5.393383 6.856309 21 C 6.543060 8.796600 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339926 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376914 8.549016 4.252045 3.511258 7.359383 25 C 5.543349 7.742662 2.871078 4.833950 6.659266 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793940 28 C 5.494156 5.080836 6.533952 12.828818 5.644501 29 C 6.186652 5.536353 7.209795 13.920857 6.317580 30 C 5.925642 5.438111 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717067 8.197396 37 H 6.908682 9.115469 4.073368 5.635860 8.110867 38 H 8.098141 10.329722 5.836086 3.492406 9.136835 39 H 6.639060 8.699316 4.891982 3.494773 7.502355 40 H 5.135288 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135028 6.263850 8.282896 14.922185 7.144171 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406756 5.641332 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621558 6.564244 6.821446 6.313057 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214670 40 H 6.860205 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905710 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060145 8.909869 7.156915 33 H 5.732499 7.626451 7.224900 11.301362 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381543 8.115106 7.353285 6.843819 33 H 9.104168 10.069971 10.132475 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411502 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212630 7.220860 33 H 3.166475 3.691033 4.104781 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385543 9.278817 5.635475 6.817839 38 H 11.045411 9.135788 10.909130 7.025676 8.942900 39 H 9.444194 7.408329 9.508963 5.021411 8.084450 40 H 7.128742 6.481375 7.589260 2.755639 5.630263 41 H 3.369568 5.286260 4.249537 3.171778 4.523268 42 H 3.390737 7.995285 4.866319 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114514 45 H 4.831144 5.527656 7.345663 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190873006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3510 3363. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000075 0.000000408 0.000000052 2 9 0.000000248 0.000000917 0.000000531 3 9 -0.000000159 0.000000602 0.000000035 4 8 -0.000000066 0.000000057 -0.000000114 5 7 0.000000474 -0.000000160 0.000000336 6 7 0.000000491 -0.000000378 0.000000391 7 7 0.000000715 -0.000000316 0.000000632 8 7 -0.000000220 0.000000003 -0.000000220 9 7 -0.000000474 -0.000001776 -0.000000984 10 6 0.000000637 -0.000000514 0.000000375 11 6 0.000000674 0.000000106 0.000000687 12 6 0.000000291 0.000000105 0.000000380 13 6 0.000000038 0.000000325 0.000000133 14 6 -0.000000128 0.000000531 0.000000081 15 6 -0.000000331 0.000000649 -0.000000139 16 6 0.000000030 0.000000217 -0.000000007 17 6 -0.000000136 -0.000000006 -0.000000049 18 6 -0.000000152 -0.000000151 -0.000000255 19 6 -0.000000394 -0.000001527 -0.000000825 20 6 -0.000000194 -0.000000558 -0.000000279 21 6 -0.000000144 -0.000000721 -0.000000349 22 6 -0.000000146 -0.000001084 -0.000000539 23 6 -0.000000369 -0.000001167 -0.000000677 24 6 -0.000000405 -0.000000997 -0.000000640 25 6 -0.000000299 -0.000000709 -0.000000517 26 6 0.000000060 0.000000538 0.000000270 27 6 -0.000000054 0.000000470 0.000000090 28 6 -0.000000014 0.000000650 0.000000188 29 6 0.000000046 0.000000982 0.000000353 30 6 0.000000192 0.000001040 0.000000441 31 6 0.000000200 0.000000815 0.000000434 32 1 0.000000643 -0.000000797 0.000000379 33 1 0.000000630 0.000000245 0.000000684 34 1 -0.000000089 -0.000000107 -0.000000116 35 1 -0.000000015 0.000000687 0.000000220 36 1 -0.000000054 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000154 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000399 -0.000000506 -0.000000537 41 1 -0.000000120 0.000000229 -0.000000068 42 1 0.000000071 0.000001118 0.000000404 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000498 45 1 0.000000339 -0.000000011 0.000000325 46 1 -0.000000493 0.000000477 -0.000000323 47 1 -0.000000481 0.000000813 -0.000000207 48 1 -0.000000372 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 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= 1.00D-11 DEPred=-6.60D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.12918149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.390233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690762 12.639401 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069887 8.959579 37 1 0 -1.020133 6.779518 10.485426 38 1 0 0.631343 5.743163 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497250 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206954 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175147 10 C 7.212569 5.853090 6.192067 4.070751 2.082826 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905931 5.611658 7.147302 25 C 4.981843 7.997375 8.968446 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377597 7.958791 3.626014 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962261 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242643 7.370881 1.378628 6.862795 6.549241 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520633 4.877819 3.510173 8.339917 23 C 7.197315 9.410061 5.090055 2.592275 8.176537 24 C 6.376940 8.549047 4.252046 3.511258 7.359415 25 C 5.543376 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384340 4.428572 11.349542 4.665397 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438107 6.691542 13.794184 6.220033 31 C 4.916582 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359919 9.665653 1.081882 33 H 3.232569 2.148952 6.167528 12.293740 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639100 8.699365 4.891984 3.494772 7.502404 40 H 5.135332 7.229763 2.524957 5.648040 6.229130 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922184 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930858 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885375 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384599 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636423 7.297508 6.941220 7.075226 7.214662 40 H 6.860248 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060151 8.909886 7.156924 33 H 5.732498 7.626442 7.224898 11.301369 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722787 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381536 8.115121 7.353322 6.843854 33 H 9.104151 10.069958 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167022 10.526921 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733132 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408384 9.509001 5.021423 8.084454 40 H 7.128756 6.481429 7.589300 2.755659 5.630267 41 H 3.369568 5.286251 4.249555 3.171776 4.523268 42 H 3.390737 7.995271 4.866331 6.933455 6.065734 43 H 2.136404 8.009655 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063429 8.307985 6.114535 45 H 4.831138 5.527627 7.345642 6.680156 4.606835 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703194 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190373535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000046 0.000000390 0.000000101 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000132 0.000000594 0.000000024 4 8 -0.000000086 0.000000013 -0.000000000 5 7 0.000000583 -0.000000054 0.000000578 6 7 0.000000369 -0.000000393 0.000000166 7 7 0.000000813 -0.000000176 0.000000560 8 7 -0.000000159 -0.000000038 -0.000000114 9 7 -0.000000413 -0.000001814 -0.000000928 10 6 0.000000598 -0.000000607 0.000000561 11 6 0.000000444 -0.000000176 0.000000550 12 6 0.000000400 0.000000225 0.000000374 13 6 0.000000066 0.000000296 0.000000132 14 6 -0.000000070 0.000000500 0.000000036 15 6 -0.000000392 0.000000682 -0.000000174 16 6 -0.000000088 0.000000288 0.000000018 17 6 -0.000000065 0.000000006 -0.000000084 18 6 -0.000000134 -0.000000196 -0.000000229 19 6 -0.000000502 -0.000001453 -0.000000927 20 6 -0.000000218 -0.000000528 -0.000000391 21 6 -0.000000149 -0.000000751 -0.000000350 22 6 -0.000000178 -0.000001081 -0.000000519 23 6 -0.000000269 -0.000001226 -0.000000631 24 6 -0.000000392 -0.000000988 -0.000000610 25 6 -0.000000339 -0.000000645 -0.000000519 26 6 0.000000048 0.000000537 0.000000162 27 6 -0.000000065 0.000000465 0.000000102 28 6 -0.000000056 0.000000678 0.000000165 29 6 0.000000078 0.000000960 0.000000334 30 6 0.000000160 0.000001041 0.000000505 31 6 0.000000167 0.000000810 0.000000419 32 1 0.000000687 -0.000000777 0.000000405 33 1 0.000000671 0.000000277 0.000000690 34 1 -0.000000119 -0.000000059 -0.000000141 35 1 0.000000023 0.000000721 0.000000216 36 1 -0.000000092 -0.000000050 -0.000000096 37 1 -0.000000054 -0.000000660 -0.000000235 38 1 -0.000000169 -0.000001222 -0.000000525 39 1 -0.000000497 -0.000001071 -0.000000794 40 1 -0.000000375 -0.000000508 -0.000000506 41 1 -0.000000154 0.000000251 -0.000000068 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000334 0.000000539 45 1 0.000000327 -0.000000014 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000029 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= 2.55D-11 DEPred=-4.39D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.44249408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.322376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039185 11.819599 5.596144 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365455 10.063854 22 6 0 0.820324 5.789939 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347905 9.013794 25 6 0 1.326211 5.922812 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819241 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959577 37 1 0 -1.020157 6.779471 10.485422 38 1 0 0.631322 5.743120 11.980528 39 1 0 3.191617 4.950933 8.610012 40 1 0 1.514965 5.971742 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597619 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317114 9.905925 5.611649 7.147278 25 C 4.981844 7.997367 8.968440 4.473576 6.123575 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298285 38 H 6.770949 10.821217 12.678330 7.984231 8.807390 39 H 7.122508 9.756649 9.743982 5.799720 7.475645 40 H 4.925974 7.377582 7.958776 3.625991 5.627364 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376909 8.549010 4.252045 3.511258 7.359376 25 C 5.543344 7.742657 2.871078 4.833950 6.659260 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925643 5.438114 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908683 9.115471 4.073368 5.635860 8.110868 38 H 8.098141 10.329723 5.836086 3.492405 9.136835 39 H 6.639053 8.699308 4.891982 3.494772 7.502347 40 H 5.135281 7.229706 2.524953 5.648040 6.229071 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144173 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384570 6.840131 6.599859 6.599407 6.872800 25 C 7.406752 5.641331 5.344382 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621560 6.564246 6.821448 6.313058 7.047299 38 H 10.098447 8.352990 8.558079 8.275879 8.863997 39 H 8.636377 7.297485 6.941206 7.075224 7.214671 40 H 6.860199 5.154812 4.628381 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060143 8.909863 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084506 10.992486 10.722789 9.478697 8.418504 29 C 10.848538 11.856194 11.712666 10.522971 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115101 7.353278 6.843813 33 H 9.104169 10.069971 10.132473 9.232106 8.174407 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394864 6.411501 42 H 11.925703 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097207 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527319 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150831 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212632 7.220862 33 H 3.166475 3.691032 4.104780 4.099178 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146020 10.516534 11.167037 10.526936 38 H 10.057762 10.632979 12.018675 12.853069 12.391365 39 H 8.148489 8.179858 9.462070 10.598622 10.582408 40 H 5.896192 6.121849 7.460135 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149684 8.385544 9.278820 5.635476 6.817840 38 H 11.045412 9.135787 10.909131 7.025677 8.942900 39 H 9.444193 7.408319 9.508958 5.021410 8.084450 40 H 7.128741 6.481366 7.589255 2.755636 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995288 4.866320 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331087 5.431271 42 H 11.095784 12.250128 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547092 9.237920 44 H 6.033380 7.108839 9.063451 8.307965 6.114511 45 H 4.831146 5.527659 7.345665 6.680135 4.606807 46 H 5.808378 6.877565 8.454209 6.377367 4.041436 47 H 5.372532 6.965267 8.864646 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191280703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1316. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000404 0.000000066 2 9 0.000000246 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000041 4 8 -0.000000055 0.000000052 -0.000000112 5 7 0.000000431 -0.000000178 0.000000348 6 7 0.000000511 -0.000000417 0.000000425 7 7 0.000000705 -0.000000366 0.000000686 8 7 -0.000000201 -0.000000006 -0.000000220 9 7 -0.000000496 -0.000001762 -0.000001005 10 6 0.000000648 -0.000000429 0.000000298 11 6 0.000000736 0.000000155 0.000000664 12 6 0.000000273 0.000000094 0.000000370 13 6 0.000000030 0.000000303 0.000000139 14 6 -0.000000122 0.000000529 0.000000083 15 6 -0.000000341 0.000000655 -0.000000137 16 6 0.000000001 0.000000226 -0.000000025 17 6 -0.000000136 -0.000000003 -0.000000053 18 6 -0.000000161 -0.000000160 -0.000000220 19 6 -0.000000207 -0.000001642 -0.000000655 20 6 -0.000000200 -0.000000555 -0.000000285 21 6 -0.000000170 -0.000000702 -0.000000378 22 6 -0.000000276 -0.000001021 -0.000000501 23 6 -0.000000407 -0.000001147 -0.000000714 24 6 -0.000000393 -0.000000989 -0.000000780 25 6 -0.000000335 -0.000000688 -0.000000541 26 6 0.000000063 0.000000538 0.000000273 27 6 -0.000000033 0.000000463 0.000000073 28 6 -0.000000025 0.000000662 0.000000175 29 6 0.000000051 0.000000976 0.000000363 30 6 0.000000202 0.000001036 0.000000438 31 6 0.000000176 0.000000836 0.000000415 32 1 0.000000623 -0.000000807 0.000000375 33 1 0.000000625 0.000000245 0.000000691 34 1 -0.000000092 -0.000000107 -0.000000116 35 1 -0.000000012 0.000000691 0.000000221 36 1 -0.000000049 -0.000000055 -0.000000088 37 1 -0.000000030 -0.000000615 -0.000000239 38 1 -0.000000141 -0.000001199 -0.000000479 39 1 -0.000000476 -0.000001126 -0.000000794 40 1 -0.000000401 -0.000000521 -0.000000530 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000359 0.000000500 45 1 0.000000336 -0.000000015 0.000000342 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000476 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000529 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 0.000000040 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= 6.37D-12 DEPred=-5.32D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.29628774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.342319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690755 12.639408 4.570856 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765259 4.201918 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470163 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365496 10.063858 22 6 0 0.820343 5.789977 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266329 5.347856 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875802 6.102692 33 1 0 0.819208 12.621160 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020118 6.779549 10.485428 38 1 0 0.631357 5.743191 11.980537 39 1 0 3.191577 4.950848 8.610000 40 1 0 1.514929 5.971665 7.106317 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832315 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206949 3.088515 1.350426 7 N 7.631352 5.337287 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175149 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272004 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833264 6.075899 7.048695 22 C 6.074299 9.958999 11.629702 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837453 4.794720 3.124972 33 H 6.782684 3.424323 5.081062 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424022 8.743917 11.363585 6.577994 7.298230 38 H 6.770951 10.821199 12.678311 7.984212 8.807351 39 H 7.122505 9.756669 9.744004 5.799746 7.475705 40 H 4.925969 7.377605 7.958801 3.626029 5.627433 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252531 10.400548 6.487083 1.163107 9.112916 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543034 8.796572 3.732598 4.832375 7.721766 22 C 7.268849 9.520622 4.877818 3.510173 8.339906 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376955 8.549065 4.252047 3.511258 7.359433 25 C 5.543392 7.742711 2.871082 4.833950 6.659315 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793932 28 C 5.494141 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293743 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908631 9.115410 4.073361 5.635862 8.110812 38 H 8.098104 10.329680 5.836082 3.492406 9.136795 39 H 6.639125 8.699395 4.891986 3.494772 7.502434 40 H 5.135362 7.229795 2.524960 5.648040 6.229162 41 H 4.196341 4.568181 4.926723 10.706383 4.597904 42 H 7.135014 6.263847 8.282895 14.922185 7.144158 43 H 6.722187 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088565 6.954195 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381595 6.411703 6.529579 6.146626 6.769435 22 C 9.262758 7.492117 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384614 6.840152 6.599872 6.599409 6.872790 25 C 7.406796 5.641354 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621500 6.564198 6.821419 6.313049 7.047307 38 H 10.098406 8.352956 8.558059 8.275874 8.864002 39 H 8.636448 7.297523 6.941229 7.075228 7.214657 40 H 6.860276 5.154860 4.628412 4.613570 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079494 9.034266 7.925749 6.715110 27 C 8.701209 9.609094 9.364006 8.142001 7.057335 28 C 10.084493 10.992474 10.722787 9.478709 8.418517 29 C 10.848525 11.856182 11.712665 10.522982 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149175 7.886794 32 H 7.930543 8.381525 8.115125 7.353342 6.843874 33 H 9.104138 10.069947 10.132481 9.232146 8.174446 34 H 5.107205 6.002229 5.849498 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394876 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064787 12.224683 12.326939 11.277440 10.014078 44 H 7.097178 8.255973 8.569511 7.792934 6.556466 45 H 5.425950 6.527294 6.827120 6.108560 4.918110 46 H 6.441719 7.429045 7.308094 6.150818 4.920391 47 H 6.779225 7.935568 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212613 7.220846 33 H 3.166490 3.691058 4.104806 4.099196 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341457 9.145995 10.516509 11.167012 10.526910 38 H 10.057743 10.632960 12.018656 12.853049 12.391346 39 H 8.148512 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121878 7.460161 8.471814 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149657 8.385490 9.278759 5.635454 6.817829 38 H 11.045393 9.135749 10.909088 7.025660 8.942894 39 H 9.444214 7.408417 9.509024 5.021432 8.084456 40 H 7.128766 6.481463 7.589325 2.755674 5.630270 41 H 3.369568 5.286247 4.249564 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331112 5.431302 42 H 11.095783 12.250104 13.924511 11.573573 9.489890 43 H 9.732362 11.175761 13.144303 11.547112 9.237942 44 H 6.033365 7.108788 9.063415 8.307998 6.114551 45 H 4.831134 5.527606 7.345628 6.680170 4.606854 46 H 5.808383 6.877572 8.454213 6.377348 4.041412 47 H 5.372543 6.965288 8.864661 7.544045 5.156746 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190251702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000369 0.000000122 2 9 0.000000318 0.000000896 0.000000535 3 9 -0.000000131 0.000000591 0.000000031 4 8 -0.000000076 0.000000013 0.000000002 5 7 0.000000480 0.000000036 0.000000562 6 7 0.000000470 -0.000000485 0.000000259 7 7 0.000000713 -0.000000261 0.000000599 8 7 -0.000000070 -0.000000062 -0.000000103 9 7 -0.000000397 -0.000001824 -0.000000912 10 6 0.000000610 -0.000000513 0.000000503 11 6 0.000000542 -0.000000127 0.000000446 12 6 0.000000389 0.000000211 0.000000349 13 6 0.000000065 0.000000253 0.000000153 14 6 -0.000000055 0.000000467 0.000000037 15 6 -0.000000424 0.000000704 -0.000000178 16 6 -0.000000260 0.000000358 -0.000000027 17 6 -0.000000046 0.000000036 -0.000000131 18 6 -0.000000149 -0.000000243 -0.000000118 19 6 -0.000000524 -0.000001440 -0.000000947 20 6 -0.000000218 -0.000000507 -0.000000458 21 6 -0.000000135 -0.000000765 -0.000000355 22 6 -0.000000189 -0.000001074 -0.000000504 23 6 -0.000000266 -0.000001225 -0.000000650 24 6 -0.000000384 -0.000000993 -0.000000596 25 6 -0.000000359 -0.000000623 -0.000000498 26 6 0.000000063 0.000000536 0.000000137 27 6 -0.000000052 0.000000455 0.000000098 28 6 -0.000000080 0.000000706 0.000000127 29 6 0.000000096 0.000000940 0.000000349 30 6 0.000000157 0.000001037 0.000000530 31 6 0.000000139 0.000000836 0.000000376 32 1 0.000000673 -0.000000794 0.000000418 33 1 0.000000682 0.000000266 0.000000727 34 1 -0.000000128 -0.000000052 -0.000000140 35 1 0.000000048 0.000000728 0.000000225 36 1 -0.000000111 -0.000000047 -0.000000101 37 1 -0.000000053 -0.000000669 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000531 39 1 -0.000000500 -0.000001071 -0.000000790 40 1 -0.000000362 -0.000000520 -0.000000503 41 1 -0.000000162 0.000000250 -0.000000054 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000449 0.000000334 0.000000565 45 1 0.000000327 -0.000000012 0.000000302 46 1 -0.000000454 0.000000476 -0.000000307 47 1 -0.000000462 0.000000798 -0.000000225 48 1 -0.000000371 0.000000840 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000529 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 0.000000031 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= -3.59D-11 DEPred=-1.34D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.91950966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-7.562544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779491 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950910 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931010 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984226 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184424 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438111 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115455 4.073366 5.635861 8.110853 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639073 8.699332 4.891983 3.494772 7.502371 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821441 6.313056 7.047301 38 H 10.098437 8.352982 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843829 33 H 9.104162 10.069965 10.132475 9.232117 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391360 39 H 8.148495 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909120 7.025673 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286257 4.249542 3.171778 4.523268 42 H 3.390737 7.995282 4.866323 6.933456 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807147 10.090449 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033376 7.108826 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680145 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190908279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000013 0.000000398 0.000000063 2 9 0.000000240 0.000000921 0.000000536 3 9 -0.000000170 0.000000605 0.000000048 4 8 -0.000000053 0.000000061 -0.000000124 5 7 0.000000358 -0.000000123 0.000000262 6 7 0.000000596 -0.000000447 0.000000534 7 7 0.000000604 -0.000000401 0.000000652 8 7 -0.000000151 -0.000000020 -0.000000222 9 7 -0.000000433 -0.000001803 -0.000000947 10 6 0.000000636 -0.000000426 0.000000276 11 6 0.000000845 0.000000218 0.000000660 12 6 0.000000254 0.000000039 0.000000356 13 6 0.000000038 0.000000308 0.000000147 14 6 -0.000000113 0.000000520 0.000000093 15 6 -0.000000344 0.000000658 -0.000000135 16 6 -0.000000109 0.000000248 -0.000000046 17 6 -0.000000128 0.000000004 -0.000000084 18 6 -0.000000184 -0.000000172 -0.000000163 19 6 -0.000000484 -0.000001469 -0.000000909 20 6 -0.000000200 -0.000000541 -0.000000321 21 6 -0.000000137 -0.000000728 -0.000000315 22 6 -0.000000124 -0.000001085 -0.000000546 23 6 -0.000000326 -0.000001195 -0.000000639 24 6 -0.000000412 -0.000001007 -0.000000609 25 6 -0.000000279 -0.000000718 -0.000000516 26 6 0.000000067 0.000000532 0.000000283 27 6 -0.000000023 0.000000458 0.000000067 28 6 -0.000000027 0.000000670 0.000000152 29 6 0.000000057 0.000000967 0.000000371 30 6 0.000000203 0.000001036 0.000000435 31 6 0.000000169 0.000000847 0.000000399 32 1 0.000000625 -0.000000812 0.000000383 33 1 0.000000633 0.000000229 0.000000714 34 1 -0.000000092 -0.000000111 -0.000000106 35 1 -0.000000005 0.000000692 0.000000222 36 1 -0.000000057 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000611 -0.000000243 38 1 -0.000000158 -0.000001192 -0.000000523 39 1 -0.000000512 -0.000001099 -0.000000800 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000121 0.000000226 -0.000000056 42 1 0.000000069 0.000001118 0.000000412 43 1 0.000000268 0.000001255 0.000000638 44 1 0.000000439 0.000000369 0.000000505 45 1 0.000000340 -0.000000013 0.000000349 46 1 -0.000000487 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000210 48 1 -0.000000371 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000530 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 0.000000037 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= 3.59D-11 DEPred=-7.56D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.41802725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-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 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.159142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938334 5.949376 7 7 0 2.690751 12.639412 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596136 11 6 0 1.470159 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264258 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110070 6.365498 10.063859 22 6 0 0.820344 5.789979 10.913497 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266326 5.347851 9.013786 25 6 0 1.326189 5.922761 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102689 33 1 0 0.819203 12.621161 3.514932 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020115 6.779554 10.485429 38 1 0 0.631360 5.743195 11.980537 39 1 0 3.191574 4.950840 8.609999 40 1 0 1.514926 5.971659 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 -0.940703 11.088941 4.832316 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369381 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507068 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150263 9.016920 10.175152 10 C 7.212566 5.853087 6.192062 4.070753 2.082826 11 C 6.597604 4.029090 5.272005 3.817868 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317126 9.905938 5.611664 7.147320 25 C 4.981842 7.997380 8.968453 4.473595 6.123618 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837450 4.794721 3.124972 33 H 6.782681 3.424321 5.081064 4.308444 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298228 38 H 6.770951 10.821198 12.678310 7.984211 8.807351 39 H 7.122505 9.756670 9.744006 5.799748 7.475711 40 H 4.925969 7.377607 7.958803 3.626032 5.627440 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153625 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186729 11.276868 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962273 0.000000 11 C 2.203732 1.321983 5.672340 11.349284 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252536 10.400554 6.487082 1.163107 9.112922 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543035 8.796573 3.732598 4.832374 7.721767 22 C 7.268850 9.520624 4.877818 3.510173 8.339908 23 C 7.197321 9.410069 5.090055 2.592275 8.176546 24 C 6.376962 8.549073 4.252047 3.511258 7.359441 25 C 5.543398 7.742718 2.871082 4.833950 6.659323 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793930 28 C 5.494139 5.080837 6.533952 12.828817 5.644487 29 C 6.186637 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438104 6.691542 13.794184 6.220028 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665666 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251704 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115408 4.073361 5.635861 8.110811 38 H 8.098104 10.329681 5.836082 3.492405 9.136796 39 H 6.639133 8.699405 4.891986 3.494772 7.502445 40 H 5.135371 7.229804 2.524960 5.648040 6.229173 41 H 4.196339 4.568182 4.926723 10.706383 4.597904 42 H 7.135012 6.263844 8.282895 14.922185 7.144155 43 H 6.722186 6.106761 7.453148 14.707888 6.988171 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386761 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492116 7.596445 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384620 6.840154 6.599873 6.599409 6.872788 25 C 7.406801 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672070 37 H 8.621498 6.564195 6.821418 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636456 7.297526 6.941230 7.075228 7.214655 40 H 6.860283 5.154864 4.628415 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943547 7.060154 8.909899 7.156931 33 H 5.732497 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674964 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925751 6.715112 27 C 8.701209 9.609094 9.364006 8.142002 7.057336 28 C 10.084492 10.992473 10.722787 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149176 7.886795 32 H 7.930546 8.381529 8.115132 7.353352 6.843883 33 H 9.104137 10.069947 10.132484 9.232151 8.174450 34 H 5.107204 6.002228 5.849498 4.732825 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097175 8.255971 8.569511 7.792936 6.556468 45 H 5.425948 6.527293 6.827120 6.108562 4.918112 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813446 48 H 7.832419 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166491 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145993 10.516508 11.167010 10.526909 38 H 10.057742 10.632958 12.018655 12.853048 12.391345 39 H 8.148513 8.179883 9.462094 10.598645 10.582431 40 H 5.896223 6.121880 7.460163 8.471816 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149656 8.385489 9.278756 5.635452 6.817829 38 H 11.045391 9.135750 10.909087 7.025659 8.942893 39 H 9.444216 7.408430 9.509031 5.021434 8.084457 40 H 7.128768 6.481474 7.589332 2.755677 5.630271 41 H 3.369568 5.286246 4.249566 3.171776 4.523269 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247583 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090433 7.331114 5.431304 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732362 11.175759 13.144302 11.547113 9.237944 44 H 6.033362 7.108784 9.063412 8.308001 6.114554 45 H 4.831133 5.527603 7.345626 6.680173 4.606858 46 H 5.808383 6.877573 8.454213 6.377345 4.041409 47 H 5.372544 6.965289 8.864661 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190032563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1362 733. 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 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000376 0.000000127 2 9 0.000000328 0.000000893 0.000000527 3 9 -0.000000122 0.000000589 0.000000022 4 8 -0.000000089 0.000000012 0.000000014 5 7 0.000000529 -0.000000031 0.000000619 6 7 0.000000378 -0.000000407 0.000000149 7 7 0.000000829 -0.000000176 0.000000574 8 7 -0.000000100 -0.000000052 -0.000000106 9 7 -0.000000418 -0.000001811 -0.000000931 10 6 0.000000595 -0.000000592 0.000000560 11 6 0.000000437 -0.000000224 0.000000513 12 6 0.000000443 0.000000250 0.000000358 13 6 0.000000076 0.000000292 0.000000149 14 6 -0.000000062 0.000000473 0.000000031 15 6 -0.000000418 0.000000697 -0.000000182 16 6 -0.000000195 0.000000319 0.000000021 17 6 -0.000000051 0.000000025 -0.000000114 18 6 -0.000000144 -0.000000221 -0.000000187 19 6 -0.000000438 -0.000001493 -0.000000871 20 6 -0.000000222 -0.000000511 -0.000000441 21 6 -0.000000160 -0.000000752 -0.000000361 22 6 -0.000000234 -0.000001054 -0.000000492 23 6 -0.000000265 -0.000001226 -0.000000642 24 6 -0.000000384 -0.000000985 -0.000000656 25 6 -0.000000363 -0.000000618 -0.000000528 26 6 0.000000064 0.000000529 0.000000124 27 6 -0.000000072 0.000000459 0.000000114 28 6 -0.000000070 0.000000691 0.000000149 29 6 0.000000090 0.000000948 0.000000334 30 6 0.000000143 0.000001040 0.000000539 31 6 0.000000148 0.000000823 0.000000399 32 1 0.000000688 -0.000000782 0.000000413 33 1 0.000000668 0.000000289 0.000000692 34 1 -0.000000125 -0.000000051 -0.000000148 35 1 0.000000044 0.000000726 0.000000221 36 1 -0.000000107 -0.000000046 -0.000000101 37 1 -0.000000048 -0.000000671 -0.000000234 38 1 -0.000000169 -0.000001226 -0.000000515 39 1 -0.000000486 -0.000001073 -0.000000794 40 1 -0.000000367 -0.000000514 -0.000000492 41 1 -0.000000164 0.000000254 -0.000000060 42 1 0.000000072 0.000001133 0.000000385 43 1 0.000000267 0.000001269 0.000000617 44 1 0.000000452 0.000000327 0.000000564 45 1 0.000000328 -0.000000008 0.000000279 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000466 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 Search for a local minimum. Step number 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= -3.18D-11 DEPred=-9.16D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.23566416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.808952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922798 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779493 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514955 5.971720 7.106325 41 1 0 1.959749 8.677234 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733152 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543357 7.742671 2.871079 4.833950 6.659275 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329709 5.836085 3.492405 9.136822 39 H 6.639073 8.699332 4.891983 3.494772 7.502371 40 H 5.135304 7.229730 2.524955 5.648040 6.229097 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144170 43 H 6.722196 6.106773 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411723 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313055 7.047302 38 H 10.098435 8.352980 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875055 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332896 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149167 7.886786 32 H 7.930558 8.381534 8.115106 7.353295 6.843829 33 H 9.104160 10.069964 10.132475 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582414 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278803 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331095 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527644 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544062 5.156767 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191263807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3129 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2984 2761. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000067 0.000000414 0.000000039 2 9 0.000000237 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000043 4 8 -0.000000077 0.000000064 -0.000000118 5 7 0.000000508 -0.000000070 0.000000267 6 7 0.000000519 -0.000000407 0.000000464 7 7 0.000000599 -0.000000299 0.000000535 8 7 -0.000000207 -0.000000025 -0.000000157 9 7 -0.000000461 -0.000001787 -0.000000973 10 6 0.000000629 -0.000000572 0.000000420 11 6 0.000000705 0.000000132 0.000000683 12 6 0.000000276 0.000000065 0.000000370 13 6 0.000000052 0.000000325 0.000000129 14 6 -0.000000123 0.000000523 0.000000075 15 6 -0.000000332 0.000000655 -0.000000138 16 6 -0.000000037 0.000000241 -0.000000039 17 6 -0.000000082 -0.000000013 -0.000000065 18 6 -0.000000131 -0.000000168 -0.000000218 19 6 -0.000000334 -0.000001562 -0.000000772 20 6 -0.000000215 -0.000000541 -0.000000314 21 6 -0.000000129 -0.000000723 -0.000000369 22 6 -0.000000210 -0.000001052 -0.000000523 23 6 -0.000000394 -0.000001152 -0.000000697 24 6 -0.000000411 -0.000000986 -0.000000715 25 6 -0.000000319 -0.000000704 -0.000000497 26 6 0.000000066 0.000000529 0.000000289 27 6 -0.000000052 0.000000468 0.000000087 28 6 -0.000000017 0.000000658 0.000000165 29 6 0.000000053 0.000000975 0.000000358 30 6 0.000000193 0.000001042 0.000000436 31 6 0.000000203 0.000000819 0.000000418 32 1 0.000000658 -0.000000792 0.000000385 33 1 0.000000667 0.000000226 0.000000726 34 1 -0.000000086 -0.000000109 -0.000000116 35 1 -0.000000013 0.000000688 0.000000223 36 1 -0.000000062 -0.000000060 -0.000000073 37 1 -0.000000053 -0.000000623 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000506 39 1 -0.000000488 -0.000001099 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000534 41 1 -0.000000118 0.000000226 -0.000000064 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000360 0.000000504 45 1 0.000000334 -0.000000010 0.000000338 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000528 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 0.000000023 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 3.00D-11 DEPred=-8.81D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.91229640D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.172960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815034 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690759 12.639405 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765260 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222806 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110078 6.365484 10.063857 22 6 0 0.820338 5.789965 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266334 5.347867 9.013788 25 6 0 1.326196 5.922777 8.172836 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102691 33 1 0 0.819213 12.621155 3.514925 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733577 7.069890 8.959580 37 1 0 -1.020129 6.779527 10.485427 38 1 0 0.631347 5.743170 11.980534 39 1 0 3.191587 4.950869 8.610003 40 1 0 1.514938 5.971685 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485812 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444969 3.889965 5.610907 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212568 5.853089 6.192066 4.070752 2.082825 11 C 6.597608 4.029091 5.272001 3.817863 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733147 10.833268 6.075903 7.048705 22 C 6.074299 9.959003 11.629705 6.963134 7.959512 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317122 9.905933 5.611660 7.147308 25 C 4.981842 7.997376 8.968448 4.473589 6.123605 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928161 6.837455 4.794721 3.124972 33 H 6.782687 3.424322 5.081056 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743925 11.363591 6.578001 7.298247 38 H 6.770950 10.821204 12.678316 7.984218 8.807365 39 H 7.122506 9.756664 9.743998 5.799739 7.475692 40 H 4.925970 7.377599 7.958794 3.626019 5.627417 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494986 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573534 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186726 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400549 6.487083 1.163107 9.112917 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543045 8.796584 3.732599 4.832374 7.721777 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410065 5.090055 2.592275 8.176542 24 C 6.376947 8.549056 4.252046 3.511258 7.359424 25 C 5.543383 7.742701 2.871081 4.833950 6.659306 26 C 4.030771 4.384340 4.428572 11.349543 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494143 5.080837 6.533952 12.828817 5.644490 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220031 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167528 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908649 9.115430 4.073363 5.635861 8.110831 38 H 8.098119 10.329697 5.836083 3.492406 9.136812 39 H 6.639110 8.699378 4.891985 3.494772 7.502417 40 H 5.135344 7.229775 2.524958 5.648040 6.229143 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144159 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327551 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386757 8.973217 8.930555 8.920799 9.263587 20 C 7.394474 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529584 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384606 6.840147 6.599869 6.599408 6.872791 25 C 7.406787 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877624 4.951777 5.672068 37 H 8.621519 6.564211 6.821427 6.313051 7.047304 38 H 10.098420 8.352966 8.558065 8.275875 8.864000 39 H 8.636434 7.297514 6.941223 7.075227 7.214659 40 H 6.860258 5.154847 4.628404 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021262 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943548 7.060153 8.909893 7.156928 33 H 5.732498 7.626440 7.224897 11.301371 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382594 5.142267 5.011106 9.887904 6.132714 45 H 2.554876 3.925595 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707076 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038002 9.079497 9.034266 7.925746 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478705 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364851 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886791 32 H 7.930556 8.381537 8.115126 7.353332 6.843864 33 H 9.104148 10.069956 10.132482 9.232138 8.174438 34 H 5.107208 6.002232 5.849499 4.732821 3.539556 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932296 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925693 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097185 8.255979 8.569511 7.792929 6.556461 45 H 5.425958 6.527301 6.827121 6.108555 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813451 48 H 7.832419 8.935365 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449298 7.212615 7.220847 33 H 3.166486 3.691052 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341465 9.146001 10.516516 11.167019 10.526918 38 H 10.057748 10.632965 12.018661 12.853055 12.391351 39 H 8.148506 8.179875 9.462086 10.598637 10.582424 40 H 5.896213 6.121870 7.460154 8.471807 8.316548 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437920 5.221188 47 H 4.007773 4.726863 5.638079 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026384 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548867 5.221554 5.207273 37 H 9.149665 8.385510 9.278777 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942896 39 H 9.444209 7.408399 9.509010 5.021426 8.084454 40 H 7.128759 6.481443 7.589309 2.755664 5.630268 41 H 3.369568 5.286250 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679643 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331105 5.431293 42 H 11.095783 12.250110 13.924516 11.573568 9.489883 43 H 9.732363 11.175768 13.144309 11.547106 9.237936 44 H 6.033366 7.108801 9.063424 8.307990 6.114540 45 H 4.831136 5.527621 7.345638 6.680161 4.606841 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372540 6.965282 8.864656 7.544050 5.156753 48 H 6.703194 8.112407 9.924596 8.087624 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190163854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2663 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 1504. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000385 0.000000104 2 9 0.000000301 0.000000899 0.000000549 3 9 -0.000000142 0.000000595 0.000000032 4 8 -0.000000070 0.000000014 -0.000000012 5 7 0.000000469 -0.000000054 0.000000505 6 7 0.000000467 -0.000000413 0.000000263 7 7 0.000000745 -0.000000242 0.000000583 8 7 -0.000000142 -0.000000042 -0.000000124 9 7 -0.000000464 -0.000001782 -0.000000973 10 6 0.000000602 -0.000000555 0.000000504 11 6 0.000000592 -0.000000090 0.000000559 12 6 0.000000361 0.000000166 0.000000362 13 6 0.000000069 0.000000296 0.000000144 14 6 -0.000000070 0.000000502 0.000000047 15 6 -0.000000387 0.000000680 -0.000000170 16 6 -0.000000115 0.000000292 0.000000006 17 6 -0.000000070 0.000000002 -0.000000085 18 6 -0.000000144 -0.000000196 -0.000000208 19 6 -0.000000269 -0.000001597 -0.000000717 20 6 -0.000000219 -0.000000527 -0.000000384 21 6 -0.000000158 -0.000000743 -0.000000396 22 6 -0.000000304 -0.000001026 -0.000000477 23 6 -0.000000360 -0.000001171 -0.000000706 24 6 -0.000000374 -0.000000977 -0.000000756 25 6 -0.000000376 -0.000000626 -0.000000518 26 6 0.000000037 0.000000540 0.000000178 27 6 -0.000000046 0.000000461 0.000000084 28 6 -0.000000053 0.000000682 0.000000151 29 6 0.000000077 0.000000957 0.000000345 30 6 0.000000171 0.000001039 0.000000493 31 6 0.000000163 0.000000821 0.000000403 32 1 0.000000665 -0.000000786 0.000000399 33 1 0.000000655 0.000000267 0.000000689 34 1 -0.000000123 -0.000000064 -0.000000131 35 1 0.000000022 0.000000722 0.000000215 36 1 -0.000000088 -0.000000048 -0.000000101 37 1 -0.000000043 -0.000000665 -0.000000232 38 1 -0.000000154 -0.000001234 -0.000000496 39 1 -0.000000467 -0.000001085 -0.000000782 40 1 -0.000000369 -0.000000509 -0.000000501 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000436 0.000000350 0.000000532 45 1 0.000000332 -0.000000016 0.000000300 46 1 -0.000000471 0.000000478 -0.000000312 47 1 -0.000000472 0.000000803 -0.000000216 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000527 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 0.000000027 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= -1.36D-12 DEPred=-3.17D-12 R= 4.30D-01 Trust test= 4.30D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.50426607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.015459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045696 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765264 4.201928 11.975032 10 6 0 3.039183 11.819602 5.596143 11 6 0 1.470184 12.222793 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347900 9.013793 25 6 0 1.326210 5.922807 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819238 12.621140 3.514911 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020154 6.779476 10.485422 38 1 0 0.631325 5.743125 11.980529 39 1 0 3.191613 4.950925 8.610011 40 1 0 1.514962 5.971736 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832312 45 1 0 -0.255088 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191590 6.206965 3.088519 1.350426 7 N 7.631360 5.337293 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175142 10 C 7.212570 5.853095 6.192076 4.070749 2.082825 11 C 6.597618 4.029097 5.271992 3.817853 1.345972 12 C 4.088578 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250047 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075912 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317115 9.905926 5.611650 7.147282 25 C 4.981844 7.997368 8.968441 4.473577 6.123579 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928166 6.837472 4.794720 3.124972 33 H 6.782700 3.424329 5.081034 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821216 12.678329 7.984230 8.807388 39 H 7.122508 9.756650 9.743984 5.799722 7.475651 40 H 4.925974 7.377584 7.958778 3.625994 5.627371 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186465 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276843 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349268 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028377 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549237 19 C 8.252521 10.400531 6.487083 1.163107 9.112899 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376915 8.549017 4.252045 3.511258 7.359384 25 C 5.543350 7.742663 2.871078 4.833950 6.659267 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793940 28 C 5.494156 5.080836 6.533952 12.828818 5.644501 29 C 6.186652 5.536353 7.209795 13.920857 6.317579 30 C 5.925642 5.438111 6.691542 13.794184 6.220041 31 C 4.916587 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115468 4.073368 5.635860 8.110866 38 H 8.098140 10.329722 5.836086 3.492406 9.136834 39 H 6.639061 8.699318 4.891982 3.494773 7.502357 40 H 5.135289 7.229715 2.524953 5.648040 6.229081 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135028 6.263850 8.282896 14.922185 7.144171 43 H 6.722196 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818325 3.915602 4.672956 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386746 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411729 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384575 6.840133 6.599860 6.599407 6.872798 25 C 7.406756 5.641333 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621557 6.564243 6.821446 6.313057 7.047300 38 H 10.098446 8.352988 8.558078 8.275879 8.863997 39 H 8.636384 7.297489 6.941207 7.075224 7.214669 40 H 6.860206 5.154816 4.628384 4.613564 4.790868 41 H 4.034883 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084840 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060145 8.909870 7.156915 33 H 5.732499 7.626450 7.224900 11.301362 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539294 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079506 9.034267 7.925739 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522972 9.381376 30 C 10.332899 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381543 8.115106 7.353286 6.843820 33 H 9.104168 10.069970 10.132475 9.232110 8.174411 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394865 6.411502 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277431 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090678 7.125560 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212630 7.220859 33 H 3.166475 3.691034 4.104781 4.099178 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341482 9.146018 10.516532 11.167035 10.526934 38 H 10.057761 10.632978 12.018674 12.853067 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896195 6.121851 7.460137 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548880 5.221555 5.207273 37 H 9.149682 8.385542 9.278816 5.635475 6.817839 38 H 11.045411 9.135787 10.909129 7.025676 8.942900 39 H 9.444195 7.408331 9.508965 5.021412 8.084450 40 H 7.128743 6.481376 7.589261 2.755639 5.630263 41 H 3.369568 5.286260 4.249537 3.171778 4.523268 42 H 3.390737 7.995285 4.866320 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262545 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302388 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431274 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732364 11.175785 13.144321 11.547093 9.237921 44 H 6.033378 7.108835 9.063448 8.307968 6.114514 45 H 4.831144 5.527655 7.345663 6.680138 4.606811 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544066 5.156773 48 H 6.703191 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392310 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190840807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000073 0.000000407 0.000000054 2 9 0.000000249 0.000000917 0.000000531 3 9 -0.000000159 0.000000601 0.000000035 4 8 -0.000000066 0.000000057 -0.000000113 5 7 0.000000474 -0.000000158 0.000000342 6 7 0.000000489 -0.000000378 0.000000386 7 7 0.000000717 -0.000000313 0.000000630 8 7 -0.000000216 0.000000001 -0.000000217 9 7 -0.000000472 -0.000001777 -0.000000983 10 6 0.000000636 -0.000000515 0.000000378 11 6 0.000000670 0.000000099 0.000000684 12 6 0.000000295 0.000000108 0.000000380 13 6 0.000000039 0.000000324 0.000000134 14 6 -0.000000127 0.000000530 0.000000080 15 6 -0.000000333 0.000000650 -0.000000139 16 6 0.000000023 0.000000219 -0.000000007 17 6 -0.000000133 -0.000000005 -0.000000051 18 6 -0.000000152 -0.000000153 -0.000000254 19 6 -0.000000396 -0.000001527 -0.000000827 20 6 -0.000000195 -0.000000557 -0.000000284 21 6 -0.000000144 -0.000000722 -0.000000349 22 6 -0.000000149 -0.000001083 -0.000000538 23 6 -0.000000367 -0.000001169 -0.000000676 24 6 -0.000000405 -0.000000997 -0.000000641 25 6 -0.000000300 -0.000000707 -0.000000517 26 6 0.000000061 0.000000537 0.000000267 27 6 -0.000000054 0.000000469 0.000000090 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000047 0.000000981 0.000000353 30 6 0.000000191 0.000001040 0.000000443 31 6 0.000000199 0.000000816 0.000000432 32 1 0.000000644 -0.000000797 0.000000380 33 1 0.000000631 0.000000246 0.000000685 34 1 -0.000000090 -0.000000106 -0.000000117 35 1 -0.000000014 0.000000688 0.000000221 36 1 -0.000000055 -0.000000058 -0.000000078 37 1 -0.000000051 -0.000000620 -0.000000238 38 1 -0.000000154 -0.000001205 -0.000000509 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000398 -0.000000506 -0.000000536 41 1 -0.000000121 0.000000229 -0.000000067 42 1 0.000000071 0.000001118 0.000000404 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000355 0.000000500 45 1 0.000000338 -0.000000011 0.000000324 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000480 0.000000812 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000023 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= 5.00D-12 DEPred=-6.02D-12 R=-8.32D-01 Trust test=-8.32D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.03542209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82965 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53707 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.004285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690763 12.639401 4.570851 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765261 4.201921 11.975030 10 6 0 3.039178 11.819609 5.596138 11 6 0 1.470170 12.222803 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365479 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185574 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656571 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875798 6.102693 33 1 0 0.819218 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069887 8.959579 37 1 0 -1.020134 6.779517 10.485426 38 1 0 0.631343 5.743162 11.980533 39 1 0 3.191592 4.950881 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573380 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497250 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889966 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206954 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175147 10 C 7.212569 5.853090 6.192068 4.070751 2.082826 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048707 22 C 6.074299 9.959005 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007225 24 C 6.297209 9.317121 9.905931 5.611657 7.147302 25 C 4.981843 7.997374 8.968446 4.473586 6.123599 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821207 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377596 7.958790 3.626014 5.627407 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276856 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962261 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344407 18 C 5.242643 7.370881 1.378628 6.862795 6.549240 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877820 3.510173 8.339917 23 C 7.197315 9.410060 5.090055 2.592275 8.176537 24 C 6.376939 8.549047 4.252046 3.511258 7.359414 25 C 5.543375 7.742692 2.871080 4.833950 6.659297 26 C 4.030772 4.384340 4.428572 11.349542 4.665397 27 C 4.406739 4.500220 5.184423 11.515257 4.793934 28 C 5.494146 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438107 6.691542 13.794183 6.220033 31 C 4.916582 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359919 9.665652 1.081882 33 H 3.232569 2.148952 6.167527 12.293740 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908654 9.115437 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639099 8.699364 4.891984 3.494772 7.502403 40 H 5.135332 7.229762 2.524957 5.648040 6.229129 41 H 4.196345 4.568177 4.926722 10.706383 4.597906 42 H 7.135019 6.263846 8.282895 14.922184 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930858 3.470235 10.544965 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492126 7.596451 7.344968 7.885375 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384599 6.840143 6.599867 6.599408 6.872793 25 C 7.406780 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744891 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564217 6.821431 6.313052 7.047304 38 H 10.098424 8.352970 8.558067 8.275876 8.864000 39 H 8.636423 7.297508 6.941219 7.075226 7.214662 40 H 6.860247 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084846 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060151 8.909886 7.156924 33 H 5.732498 7.626442 7.224898 11.301368 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722787 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440590 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886789 32 H 7.930557 8.381536 8.115120 7.353321 6.843854 33 H 9.104151 10.069958 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064793 12.224688 12.326939 11.277436 10.014073 44 H 7.097189 8.255982 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150823 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212618 7.220849 33 H 3.166485 3.691050 4.104797 4.099189 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167022 10.526921 38 H 10.057751 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733132 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026382 4.977354 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278784 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408383 9.509000 5.021423 8.084454 40 H 7.128756 6.481428 7.589299 2.755659 5.630267 41 H 3.369568 5.286251 4.249555 3.171776 4.523268 42 H 3.390737 7.995271 4.866331 6.933455 6.065734 43 H 2.136404 8.009655 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262554 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331101 5.431289 42 H 11.095784 12.250113 13.924518 11.573564 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063429 8.307985 6.114535 45 H 4.831139 5.527627 7.345643 6.680156 4.606835 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965279 8.864655 7.544054 5.156757 48 H 6.703193 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190398679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000013 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000390 0.000000100 2 9 0.000000311 0.000000896 0.000000539 3 9 -0.000000133 0.000000594 0.000000024 4 8 -0.000000086 0.000000013 -0.000000001 5 7 0.000000580 -0.000000055 0.000000573 6 7 0.000000372 -0.000000394 0.000000172 7 7 0.000000810 -0.000000180 0.000000562 8 7 -0.000000160 -0.000000038 -0.000000117 9 7 -0.000000415 -0.000001813 -0.000000929 10 6 0.000000599 -0.000000604 0.000000556 11 6 0.000000450 -0.000000169 0.000000552 12 6 0.000000398 0.000000222 0.000000373 13 6 0.000000066 0.000000296 0.000000132 14 6 -0.000000070 0.000000501 0.000000038 15 6 -0.000000391 0.000000682 -0.000000174 16 6 -0.000000088 0.000000288 0.000000016 17 6 -0.000000066 0.000000006 -0.000000083 18 6 -0.000000135 -0.000000196 -0.000000227 19 6 -0.000000495 -0.000001458 -0.000000920 20 6 -0.000000217 -0.000000529 -0.000000389 21 6 -0.000000149 -0.000000750 -0.000000352 22 6 -0.000000181 -0.000001079 -0.000000518 23 6 -0.000000272 -0.000001224 -0.000000633 24 6 -0.000000391 -0.000000988 -0.000000615 25 6 -0.000000340 -0.000000645 -0.000000519 26 6 0.000000047 0.000000538 0.000000163 27 6 -0.000000065 0.000000465 0.000000102 28 6 -0.000000055 0.000000677 0.000000165 29 6 0.000000078 0.000000961 0.000000334 30 6 0.000000160 0.000001041 0.000000505 31 6 0.000000167 0.000000810 0.000000420 32 1 0.000000685 -0.000000778 0.000000404 33 1 0.000000670 0.000000276 0.000000690 34 1 -0.000000118 -0.000000059 -0.000000141 35 1 0.000000023 0.000000720 0.000000216 36 1 -0.000000091 -0.000000051 -0.000000096 37 1 -0.000000053 -0.000000659 -0.000000235 38 1 -0.000000169 -0.000001222 -0.000000524 39 1 -0.000000496 -0.000001072 -0.000000794 40 1 -0.000000376 -0.000000508 -0.000000506 41 1 -0.000000153 0.000000251 -0.000000069 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000334 0.000000538 45 1 0.000000328 -0.000000014 0.000000288 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000528 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 0.000000028 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= -2.18D-11 DEPred=-4.00D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.31318267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-4.817055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949386 7 7 0 2.690779 12.639385 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039184 11.819599 5.596144 11 6 0 1.470186 12.222792 4.280606 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820325 5.789940 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347904 9.013794 25 6 0 1.326211 5.922810 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819240 12.621139 3.514911 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020156 6.779472 10.485422 38 1 0 0.631323 5.743122 11.980528 39 1 0 3.191616 4.950931 8.610012 40 1 0 1.514964 5.971740 7.106329 41 1 0 1.959747 8.677231 2.417917 42 1 0 0.455424 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631361 5.337295 5.675143 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597619 4.029099 5.271992 3.817852 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075913 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959524 23 C 6.765145 10.226127 11.210976 6.768345 8.007220 24 C 6.297211 9.317114 9.905926 5.611649 7.147279 25 C 4.981844 7.997367 8.968440 4.473576 6.123576 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081034 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743943 11.363608 6.578019 7.298284 38 H 6.770949 10.821217 12.678330 7.984231 8.807389 39 H 7.122508 9.756649 9.743983 5.799720 7.475647 40 H 4.925974 7.377583 7.958776 3.625992 5.627366 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438592 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740528 9.962243 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299760 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872630 2.462875 5.393382 6.856307 21 C 6.543059 8.796599 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339923 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376910 8.549011 4.252045 3.511258 7.359378 25 C 5.543345 7.742659 2.871078 4.833950 6.659261 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080837 6.533952 12.828818 5.644502 29 C 6.186653 5.536354 7.209795 13.920857 6.317581 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665629 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908682 9.115469 4.073368 5.635860 8.110867 38 H 8.098140 10.329722 5.836086 3.492405 9.136834 39 H 6.639055 8.699310 4.891982 3.494772 7.502349 40 H 5.135283 7.229708 2.524953 5.648040 6.229073 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144173 43 H 6.722198 6.106774 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381624 6.411730 6.529595 6.146631 6.769432 22 C 9.262780 7.492138 7.596459 7.344970 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934406 24 C 8.384571 6.840131 6.599860 6.599407 6.872800 25 C 7.406753 5.641331 5.344382 5.237345 5.562449 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621559 6.564245 6.821447 6.313058 7.047300 38 H 10.098447 8.352989 8.558079 8.275879 8.863997 39 H 8.636379 7.297486 6.941206 7.075224 7.214671 40 H 6.860201 5.154814 4.628382 4.613564 4.790869 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579268 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060143 8.909864 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701223 9.609107 9.364007 8.141989 7.057322 28 C 10.084506 10.992486 10.722789 9.478697 8.418505 29 C 10.848538 11.856194 11.712666 10.522971 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886782 32 H 7.930565 8.381540 8.115101 7.353279 6.843814 33 H 9.104169 10.069970 10.132473 9.232107 8.174408 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097207 8.255996 8.569514 7.792917 6.556448 45 H 5.425980 6.527319 6.827123 6.108541 4.918088 46 H 6.441716 7.429044 7.308100 6.150831 4.920404 47 H 6.779213 7.935559 8.090679 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212632 7.220861 33 H 3.166475 3.691033 4.104781 4.099178 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341483 9.146019 10.516534 11.167036 10.526936 38 H 10.057762 10.632979 12.018675 12.853068 12.391365 39 H 8.148490 8.179859 9.462071 10.598622 10.582409 40 H 5.896193 6.121850 7.460135 8.471790 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149683 8.385542 9.278819 5.635476 6.817839 38 H 11.045412 9.135786 10.909130 7.025676 8.942900 39 H 9.444193 7.408321 9.508960 5.021411 8.084450 40 H 7.128741 6.481368 7.589257 2.755637 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995287 4.866320 6.933455 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679648 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262545 2.649830 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331088 5.431272 42 H 11.095784 12.250128 13.924530 11.573553 9.489867 43 H 9.732365 11.175786 13.144322 11.547092 9.237920 44 H 6.033380 7.108838 9.063450 8.307966 6.114512 45 H 4.831145 5.527658 7.345664 6.680136 4.606808 46 H 5.808378 6.877565 8.454209 6.377367 4.041436 47 H 5.372532 6.965267 8.864646 7.544068 5.156776 48 H 6.703190 8.112405 9.924595 8.087634 5.702786 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191249107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2429 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1396 612. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000403 0.000000067 2 9 0.000000247 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000041 4 8 -0.000000056 0.000000052 -0.000000111 5 7 0.000000431 -0.000000173 0.000000350 6 7 0.000000513 -0.000000418 0.000000424 7 7 0.000000703 -0.000000364 0.000000683 8 7 -0.000000197 -0.000000007 -0.000000217 9 7 -0.000000493 -0.000001763 -0.000001003 10 6 0.000000647 -0.000000431 0.000000302 11 6 0.000000734 0.000000151 0.000000659 12 6 0.000000275 0.000000096 0.000000370 13 6 0.000000031 0.000000302 0.000000140 14 6 -0.000000121 0.000000527 0.000000082 15 6 -0.000000343 0.000000656 -0.000000137 16 6 -0.000000006 0.000000229 -0.000000024 17 6 -0.000000134 -0.000000001 -0.000000055 18 6 -0.000000161 -0.000000162 -0.000000218 19 6 -0.000000219 -0.000001635 -0.000000666 20 6 -0.000000200 -0.000000554 -0.000000289 21 6 -0.000000168 -0.000000704 -0.000000376 22 6 -0.000000271 -0.000001023 -0.000000502 23 6 -0.000000403 -0.000001149 -0.000000711 24 6 -0.000000393 -0.000000989 -0.000000772 25 6 -0.000000334 -0.000000687 -0.000000540 26 6 0.000000064 0.000000537 0.000000271 27 6 -0.000000033 0.000000463 0.000000073 28 6 -0.000000026 0.000000664 0.000000173 29 6 0.000000052 0.000000975 0.000000363 30 6 0.000000201 0.000001036 0.000000440 31 6 0.000000175 0.000000836 0.000000414 32 1 0.000000624 -0.000000807 0.000000376 33 1 0.000000626 0.000000245 0.000000692 34 1 -0.000000093 -0.000000106 -0.000000116 35 1 -0.000000011 0.000000691 0.000000221 36 1 -0.000000050 -0.000000055 -0.000000088 37 1 -0.000000031 -0.000000616 -0.000000239 38 1 -0.000000142 -0.000001199 -0.000000481 39 1 -0.000000477 -0.000001124 -0.000000794 40 1 -0.000000400 -0.000000520 -0.000000530 41 1 -0.000000120 0.000000228 -0.000000062 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000358 0.000000501 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000486 0.000000475 -0.000000320 47 1 -0.000000476 0.000000814 -0.000000209 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000038 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= 6.00D-11 DEPred=-4.82D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.98284516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.212759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697037 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352730 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690755 12.639408 4.570855 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765260 4.201918 11.975030 10 6 0 3.039175 11.819613 5.596138 11 6 0 1.470163 12.222808 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378001 15 6 0 -1.367099 7.117276 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110073 6.365495 10.063858 22 6 0 0.820343 5.789976 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266329 5.347857 9.013786 25 6 0 1.326192 5.922767 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993488 11.875802 6.102692 33 1 0 0.819208 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020120 6.779546 10.485428 38 1 0 0.631356 5.743189 11.980536 39 1 0 3.191578 4.950851 8.610001 40 1 0 1.514930 5.971667 7.106317 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088943 4.832315 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515249 3.636674 48 1 0 -1.369383 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206949 3.088515 1.350426 7 N 7.631352 5.337287 5.675146 4.507066 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016920 10.175149 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597607 4.029092 5.272004 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833265 6.075899 7.048696 22 C 6.074299 9.959000 11.629703 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297208 9.317124 9.905936 5.611663 7.147314 25 C 4.981842 7.997379 8.968452 4.473593 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837453 4.794720 3.124972 33 H 6.782685 3.424323 5.081062 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424022 8.743917 11.363586 6.577995 7.298232 38 H 6.770951 10.821199 12.678312 7.984213 8.807352 39 H 7.122505 9.756668 9.744004 5.799745 7.475703 40 H 4.925969 7.377605 7.958801 3.626028 5.627431 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438601 0.000000 9 N 9.186724 11.276861 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172543 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252531 10.400548 6.487083 1.163107 9.112916 20 C 5.632511 7.872637 2.462875 5.393382 6.856317 21 C 6.543035 8.796573 3.732598 4.832375 7.721767 22 C 7.268849 9.520623 4.877818 3.510173 8.339907 23 C 7.197317 9.410063 5.090055 2.592275 8.176540 24 C 6.376954 8.549064 4.252047 3.511258 7.359432 25 C 5.543390 7.742709 2.871081 4.833950 6.659314 26 C 4.030769 4.384341 4.428572 11.349542 4.665395 27 C 4.406735 4.500222 5.184423 11.515257 4.793932 28 C 5.494141 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359921 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293743 3.146768 34 H 3.251702 5.040936 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927699 3.350617 7.717063 8.197393 37 H 6.908632 9.115412 4.073361 5.635862 8.110813 38 H 8.098105 10.329682 5.836083 3.492406 9.136797 39 H 6.639123 8.699393 4.891986 3.494772 7.502432 40 H 5.135360 7.229793 2.524960 5.648040 6.229160 41 H 4.196341 4.568181 4.926723 10.706383 4.597904 42 H 7.135015 6.263847 8.282895 14.922185 7.144158 43 H 6.722188 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088565 6.954195 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672960 18 C 6.677296 4.387639 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381596 6.411704 6.529579 6.146626 6.769435 22 C 9.262759 7.492117 7.596446 7.344966 7.885376 23 C 9.267949 7.684051 7.631081 7.543968 7.934402 24 C 8.384613 6.840151 6.599872 6.599409 6.872790 25 C 7.406795 5.641354 5.344396 5.237347 5.562440 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747417 5.877623 4.951777 5.672069 37 H 8.621502 6.564199 6.821420 6.313049 7.047307 38 H 10.098407 8.352957 8.558060 8.275874 8.864002 39 H 8.636446 7.297522 6.941228 7.075228 7.214657 40 H 6.860274 5.154858 4.628412 4.613570 4.790852 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909891 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382594 5.142266 5.011105 9.887903 6.132713 45 H 2.554875 3.925593 3.539288 8.134946 4.485696 46 H 2.767096 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242143 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079494 9.034266 7.925749 6.715110 27 C 8.701210 9.609095 9.364006 8.142001 7.057334 28 C 10.084493 10.992474 10.722787 9.478708 8.418516 29 C 10.848525 11.856182 11.712665 10.522981 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110784 10.191783 9.149174 7.886794 32 H 7.930544 8.381526 8.115125 7.353340 6.843872 33 H 9.104139 10.069948 10.132481 9.232145 8.174445 34 H 5.107205 6.002229 5.849498 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410429 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394876 6.411514 42 H 11.925689 12.922288 12.749783 11.539436 10.419771 43 H 11.064787 12.224684 12.326939 11.277440 10.014078 44 H 7.097178 8.255973 8.569511 7.792933 6.556466 45 H 5.425951 6.527295 6.827120 6.108560 4.918110 46 H 6.441719 7.429045 7.308094 6.150818 4.920391 47 H 6.779224 7.935568 8.090676 7.125548 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212613 7.220846 33 H 3.166490 3.691057 4.104805 4.099196 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341458 9.145995 10.516510 11.167012 10.526911 38 H 10.057743 10.632960 12.018656 12.853050 12.391346 39 H 8.148511 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121877 7.460160 8.471813 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437921 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548864 5.221554 5.207273 37 H 9.149658 8.385491 9.278761 5.635454 6.817830 38 H 11.045393 9.135750 10.909090 7.025661 8.942894 39 H 9.444213 7.408415 9.509023 5.021432 8.084456 40 H 7.128765 6.481460 7.589323 2.755673 5.630270 41 H 3.369568 5.286247 4.249563 3.171776 4.523269 42 H 3.390737 7.995267 4.866337 6.933455 6.065733 43 H 2.136404 8.009652 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108170 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807130 10.090435 7.331111 5.431301 42 H 11.095783 12.250104 13.924511 11.573573 9.489889 43 H 9.732362 11.175762 13.144304 11.547111 9.237941 44 H 6.033365 7.108789 9.063416 8.307997 6.114550 45 H 4.831134 5.527608 7.345629 6.680169 4.606853 46 H 5.808382 6.877572 8.454213 6.377349 4.041413 47 H 5.372542 6.965288 8.864661 7.544046 5.156747 48 H 6.703195 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190275036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2274 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000021 0.000000371 0.000000120 2 9 0.000000316 0.000000896 0.000000536 3 9 -0.000000132 0.000000591 0.000000031 4 8 -0.000000076 0.000000013 0.000000001 5 7 0.000000481 0.000000031 0.000000556 6 7 0.000000470 -0.000000482 0.000000262 7 7 0.000000713 -0.000000261 0.000000598 8 7 -0.000000075 -0.000000060 -0.000000105 9 7 -0.000000399 -0.000001823 -0.000000914 10 6 0.000000611 -0.000000515 0.000000501 11 6 0.000000545 -0.000000122 0.000000454 12 6 0.000000387 0.000000207 0.000000349 13 6 0.000000065 0.000000256 0.000000151 14 6 -0.000000056 0.000000470 0.000000038 15 6 -0.000000421 0.000000702 -0.000000177 16 6 -0.000000252 0.000000354 -0.000000026 17 6 -0.000000048 0.000000034 -0.000000128 18 6 -0.000000149 -0.000000240 -0.000000122 19 6 -0.000000515 -0.000001445 -0.000000939 20 6 -0.000000217 -0.000000508 -0.000000454 21 6 -0.000000136 -0.000000764 -0.000000356 22 6 -0.000000191 -0.000001073 -0.000000504 23 6 -0.000000270 -0.000001223 -0.000000652 24 6 -0.000000385 -0.000000993 -0.000000601 25 6 -0.000000359 -0.000000625 -0.000000499 26 6 0.000000062 0.000000536 0.000000141 27 6 -0.000000052 0.000000455 0.000000097 28 6 -0.000000078 0.000000704 0.000000128 29 6 0.000000094 0.000000941 0.000000349 30 6 0.000000158 0.000001037 0.000000527 31 6 0.000000141 0.000000835 0.000000378 32 1 0.000000673 -0.000000794 0.000000418 33 1 0.000000681 0.000000265 0.000000726 34 1 -0.000000127 -0.000000053 -0.000000139 35 1 0.000000047 0.000000727 0.000000224 36 1 -0.000000110 -0.000000047 -0.000000100 37 1 -0.000000053 -0.000000668 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000530 39 1 -0.000000499 -0.000001072 -0.000000790 40 1 -0.000000363 -0.000000519 -0.000000504 41 1 -0.000000161 0.000000250 -0.000000055 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000448 0.000000335 0.000000563 45 1 0.000000328 -0.000000012 0.000000302 46 1 -0.000000455 0.000000476 -0.000000307 47 1 -0.000000462 0.000000798 -0.000000225 48 1 -0.000000371 0.000000841 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000030 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= -4.37D-11 DEPred=-1.21D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.74054835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 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-3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.840771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039181 11.819603 5.596143 11 6 0 1.470180 12.222796 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875792 6.102702 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779492 10.485424 38 1 0 0.631332 5.743139 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832313 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931010 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175143 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833274 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959519 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981844 7.997370 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308429 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743936 11.363603 6.578013 7.298270 38 H 6.770949 10.821212 12.678326 7.984226 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962250 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252522 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721784 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197309 9.410051 5.090056 2.592275 8.176528 24 C 6.376922 8.549025 4.252046 3.511258 7.359393 25 C 5.543357 7.742672 2.871079 4.833950 6.659276 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406745 4.500219 5.184423 11.515258 4.793939 28 C 5.494153 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438111 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443486 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908669 9.115455 4.073366 5.635861 8.110853 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639074 8.699333 4.891983 3.494772 7.502372 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144169 43 H 6.722195 6.106772 7.453148 14.707888 6.988183 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994555 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621544 6.564234 6.821440 6.313056 7.047301 38 H 10.098437 8.352981 8.558074 8.275878 8.863998 39 H 8.636397 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084842 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764966 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925599 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364847 9.134180 31 C 8.979206 10.110793 10.191784 9.149167 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843830 33 H 9.104161 10.069965 10.132476 9.232117 8.174418 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569513 7.792922 6.556453 45 H 5.425973 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104786 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146014 10.516528 11.167031 10.526929 38 H 10.057757 10.632974 12.018671 12.853064 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121858 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026379 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385529 9.278804 5.635470 6.817837 38 H 11.045407 9.135777 10.909120 7.025672 8.942898 39 H 9.444199 7.408347 9.508977 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286257 4.249542 3.171778 4.523268 42 H 3.390737 7.995282 4.866323 6.933456 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788108 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807147 10.090449 7.331095 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033375 7.108825 9.063442 8.307975 6.114522 45 H 4.831142 5.527645 7.345656 6.680145 4.606820 46 H 5.808379 6.877567 8.454210 6.377361 4.041429 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190886974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000015 0.000000397 0.000000065 2 9 0.000000241 0.000000920 0.000000535 3 9 -0.000000169 0.000000604 0.000000048 4 8 -0.000000054 0.000000061 -0.000000121 5 7 0.000000366 -0.000000123 0.000000273 6 7 0.000000587 -0.000000444 0.000000520 7 7 0.000000613 -0.000000393 0.000000649 8 7 -0.000000151 -0.000000020 -0.000000220 9 7 -0.000000434 -0.000001803 -0.000000947 10 6 0.000000635 -0.000000432 0.000000285 11 6 0.000000830 0.000000204 0.000000658 12 6 0.000000260 0.000000046 0.000000356 13 6 0.000000039 0.000000308 0.000000148 14 6 -0.000000113 0.000000519 0.000000091 15 6 -0.000000346 0.000000658 -0.000000135 16 6 -0.000000107 0.000000248 -0.000000043 17 6 -0.000000127 0.000000005 -0.000000084 18 6 -0.000000183 -0.000000172 -0.000000167 19 6 -0.000000484 -0.000001469 -0.000000908 20 6 -0.000000201 -0.000000541 -0.000000323 21 6 -0.000000138 -0.000000728 -0.000000316 22 6 -0.000000125 -0.000001085 -0.000000545 23 6 -0.000000325 -0.000001196 -0.000000639 24 6 -0.000000411 -0.000001007 -0.000000609 25 6 -0.000000281 -0.000000716 -0.000000516 26 6 0.000000068 0.000000532 0.000000280 27 6 -0.000000025 0.000000458 0.000000069 28 6 -0.000000028 0.000000670 0.000000152 29 6 0.000000058 0.000000967 0.000000370 30 6 0.000000202 0.000001036 0.000000437 31 6 0.000000170 0.000000846 0.000000399 32 1 0.000000627 -0.000000811 0.000000384 33 1 0.000000634 0.000000231 0.000000713 34 1 -0.000000093 -0.000000110 -0.000000107 35 1 -0.000000005 0.000000692 0.000000222 36 1 -0.000000058 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000613 -0.000000242 38 1 -0.000000158 -0.000001193 -0.000000523 39 1 -0.000000512 -0.000001098 -0.000000800 40 1 -0.000000401 -0.000000512 -0.000000544 41 1 -0.000000121 0.000000227 -0.000000056 42 1 0.000000069 0.000001118 0.000000412 43 1 0.000000268 0.000001255 0.000000638 44 1 0.000000439 0.000000367 0.000000506 45 1 0.000000339 -0.000000012 0.000000347 46 1 -0.000000486 0.000000476 -0.000000320 47 1 -0.000000476 0.000000812 -0.000000210 48 1 -0.000000372 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000529 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 0.000000035 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= 2.09D-11 DEPred=-6.84D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.20093998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000020 0.000004 NO Predicted change in Energy=-8.332795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211065 5.092800 6 7 0 2.119617 10.938334 5.949376 7 7 0 2.690752 12.639411 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201915 11.975029 10 6 0 3.039173 11.819616 5.596136 11 6 0 1.470160 12.222810 4.280616 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684188 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110071 6.365497 10.063858 22 6 0 0.820344 5.789978 10.913497 23 6 0 2.016638 5.276168 10.391301 24 6 0 2.266327 5.347852 9.013786 25 6 0 1.326190 5.922763 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288439 1.971347 28 6 0 1.298763 9.714401 0.656574 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102689 33 1 0 0.819204 12.621161 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020117 6.779552 10.485429 38 1 0 0.631359 5.743193 11.980537 39 1 0 3.191575 4.950843 8.610000 40 1 0 1.514927 5.971661 7.106317 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987682 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485809 6.497247 3.634457 47 1 0 -2.261063 6.515248 3.636674 48 1 0 -1.369381 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206947 3.088516 1.350426 7 N 7.631351 5.337285 5.675146 4.507068 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150263 9.016920 10.175152 10 C 7.212566 5.853088 6.192063 4.070753 2.082826 11 C 6.597605 4.029090 5.272004 3.817867 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733142 10.833264 6.075898 7.048695 22 C 6.074299 9.958999 11.629702 6.963130 7.959504 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317126 9.905937 5.611664 7.147318 25 C 4.981842 7.997380 8.968453 4.473594 6.123617 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609123 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837450 4.794721 3.124972 33 H 6.782682 3.424321 5.081063 4.308444 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298229 38 H 6.770951 10.821198 12.678310 7.984212 8.807351 39 H 7.122505 9.756670 9.744005 5.799747 7.475709 40 H 4.925969 7.377607 7.958803 3.626031 5.627438 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128862 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153625 2.315878 6.154668 3.361514 2.072641 45 H 3.494983 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627841 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962272 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252535 10.400553 6.487082 1.163107 9.112922 20 C 5.632514 7.872640 2.462875 5.393381 6.856321 21 C 6.543036 8.796573 3.732598 4.832374 7.721768 22 C 7.268851 9.520625 4.877818 3.510173 8.339909 23 C 7.197321 9.410068 5.090055 2.592275 8.176546 24 C 6.376960 8.549071 4.252047 3.511258 7.359440 25 C 5.543397 7.742716 2.871082 4.833950 6.659321 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793931 28 C 5.494139 5.080837 6.533952 12.828817 5.644487 29 C 6.186637 5.536348 7.209795 13.920857 6.317565 30 C 5.925630 5.438104 6.691542 13.794184 6.220028 31 C 4.916578 4.881692 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293746 3.146768 34 H 3.251703 5.040938 1.913832 8.166089 4.395270 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908631 9.115410 4.073361 5.635861 8.110812 38 H 8.098105 10.329682 5.836082 3.492405 9.136797 39 H 6.639131 8.699403 4.891986 3.494772 7.502443 40 H 5.135368 7.229802 2.524960 5.648040 6.229170 41 H 4.196340 4.568181 4.926723 10.706383 4.597904 42 H 7.135013 6.263844 8.282895 14.922185 7.144155 43 H 6.722186 6.106761 7.453148 14.707888 6.988171 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544962 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930555 8.920798 9.263586 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411703 6.529579 6.146626 6.769435 22 C 9.262760 7.492116 7.596446 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934401 24 C 8.384619 6.840153 6.599873 6.599409 6.872789 25 C 7.406800 5.641356 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400230 2.662676 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877622 4.951777 5.672069 37 H 8.621499 6.564196 6.821419 6.313048 7.047307 38 H 10.098406 8.352955 8.558059 8.275873 8.864002 39 H 8.636454 7.297525 6.941230 7.075228 7.214655 40 H 6.860281 5.154862 4.628414 4.613570 4.790850 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968248 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943547 7.060154 8.909898 7.156930 33 H 5.732498 7.626436 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142002 7.057335 28 C 10.084492 10.992473 10.722787 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381388 30 C 10.332886 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930546 8.381529 8.115131 7.353350 6.843881 33 H 9.104138 10.069948 10.132484 9.232150 8.174449 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252800 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411515 42 H 11.925688 12.922288 12.749783 11.539437 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097176 8.255972 8.569511 7.792935 6.556467 45 H 5.425949 6.527294 6.827120 6.108562 4.918112 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125546 5.813446 48 H 7.832419 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166490 3.691059 4.104806 4.099195 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516508 11.167011 10.526910 38 H 10.057742 10.632959 12.018655 12.853048 12.391345 39 H 8.148513 8.179883 9.462093 10.598644 10.582430 40 H 5.896222 6.121879 7.460162 8.471815 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859562 8.747115 8.548862 5.221554 5.207273 37 H 9.149657 8.385490 9.278758 5.635453 6.817830 38 H 11.045392 9.135751 10.909088 7.025660 8.942894 39 H 9.444215 7.408427 9.509029 5.021433 8.084456 40 H 7.128767 6.481471 7.589330 2.755676 5.630270 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009649 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247583 7.421938 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331113 5.431303 42 H 11.095783 12.250103 13.924510 11.573574 9.489891 43 H 9.732362 11.175760 13.144303 11.547113 9.237943 44 H 6.033362 7.108786 9.063413 8.308000 6.114553 45 H 4.831133 5.527604 7.345627 6.680172 4.606856 46 H 5.808383 6.877573 8.454213 6.377346 4.041410 47 H 5.372544 6.965289 8.864661 7.544043 5.156743 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190086808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2246 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000007 0.000000377 0.000000124 2 9 0.000000326 0.000000893 0.000000528 3 9 -0.000000124 0.000000589 0.000000023 4 8 -0.000000088 0.000000013 0.000000011 5 7 0.000000528 -0.000000032 0.000000609 6 7 0.000000383 -0.000000408 0.000000159 7 7 0.000000821 -0.000000182 0.000000574 8 7 -0.000000103 -0.000000051 -0.000000107 9 7 -0.000000419 -0.000001810 -0.000000933 10 6 0.000000596 -0.000000590 0.000000555 11 6 0.000000446 -0.000000213 0.000000516 12 6 0.000000437 0.000000244 0.000000358 13 6 0.000000075 0.000000292 0.000000148 14 6 -0.000000063 0.000000474 0.000000033 15 6 -0.000000416 0.000000696 -0.000000181 16 6 -0.000000191 0.000000318 0.000000018 17 6 -0.000000051 0.000000024 -0.000000112 18 6 -0.000000144 -0.000000220 -0.000000186 19 6 -0.000000433 -0.000001496 -0.000000866 20 6 -0.000000221 -0.000000512 -0.000000437 21 6 -0.000000159 -0.000000751 -0.000000362 22 6 -0.000000236 -0.000001053 -0.000000492 23 6 -0.000000269 -0.000001224 -0.000000645 24 6 -0.000000385 -0.000000985 -0.000000660 25 6 -0.000000363 -0.000000620 -0.000000527 26 6 0.000000063 0.000000530 0.000000128 27 6 -0.000000071 0.000000459 0.000000112 28 6 -0.000000069 0.000000690 0.000000149 29 6 0.000000089 0.000000949 0.000000334 30 6 0.000000144 0.000001040 0.000000536 31 6 0.000000149 0.000000823 0.000000400 32 1 0.000000686 -0.000000783 0.000000413 33 1 0.000000668 0.000000287 0.000000693 34 1 -0.000000124 -0.000000052 -0.000000147 35 1 0.000000043 0.000000726 0.000000221 36 1 -0.000000105 -0.000000046 -0.000000101 37 1 -0.000000048 -0.000000670 -0.000000234 38 1 -0.000000169 -0.000001226 -0.000000514 39 1 -0.000000486 -0.000001074 -0.000000794 40 1 -0.000000368 -0.000000514 -0.000000493 41 1 -0.000000163 0.000000254 -0.000000061 42 1 0.000000072 0.000001132 0.000000386 43 1 0.000000267 0.000001269 0.000000617 44 1 0.000000451 0.000000328 0.000000562 45 1 0.000000328 -0.000000008 0.000000281 46 1 -0.000000460 0.000000478 -0.000000307 47 1 -0.000000466 0.000000796 -0.000000224 48 1 -0.000000372 0.000000840 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 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= -6.05D-11 DEPred=-8.33D-12 R= 7.26D+00 Trust test= 7.26D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.03652996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.008674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266344 5.347890 9.013792 25 6 0 1.326205 5.922798 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779493 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514954 5.971719 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958784 3.626002 5.627385 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252520 10.400532 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877820 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897799 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115452 4.073366 5.635860 8.110850 38 H 8.098129 10.329709 5.836085 3.492406 9.136822 39 H 6.639074 8.699333 4.891983 3.494772 7.502372 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411723 6.529590 6.146630 6.769433 22 C 9.262774 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821440 6.313055 7.047302 38 H 10.098435 8.352980 8.558073 8.275878 8.863998 39 H 8.636397 7.297497 6.941212 7.075225 7.214667 40 H 6.860221 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875055 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353296 6.843829 33 H 9.104160 10.069964 10.132475 9.232117 8.174418 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278803 5.635470 6.817837 38 H 11.045406 9.135773 10.909118 7.025672 8.942898 39 H 9.444199 7.408347 9.508977 5.021417 8.084452 40 H 7.128748 6.481394 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090448 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527644 7.345654 6.680146 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191224810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000059 0.000000408 0.000000060 2 9 0.000000243 0.000000919 0.000000532 3 9 -0.000000163 0.000000603 0.000000041 4 8 -0.000000063 0.000000057 -0.000000114 5 7 0.000000443 -0.000000150 0.000000316 6 7 0.000000516 -0.000000408 0.000000448 7 7 0.000000679 -0.000000347 0.000000640 8 7 -0.000000197 -0.000000021 -0.000000185 9 7 -0.000000501 -0.000001761 -0.000001009 10 6 0.000000641 -0.000000473 0.000000325 11 6 0.000000731 0.000000152 0.000000675 12 6 0.000000282 0.000000081 0.000000369 13 6 0.000000041 0.000000312 0.000000138 14 6 -0.000000126 0.000000522 0.000000078 15 6 -0.000000338 0.000000658 -0.000000136 16 6 -0.000000024 0.000000233 -0.000000033 17 6 -0.000000107 -0.000000009 -0.000000057 18 6 -0.000000146 -0.000000163 -0.000000214 19 6 -0.000000153 -0.000001674 -0.000000607 20 6 -0.000000205 -0.000000551 -0.000000292 21 6 -0.000000159 -0.000000701 -0.000000411 22 6 -0.000000319 -0.000001001 -0.000000484 23 6 -0.000000437 -0.000001129 -0.000000738 24 6 -0.000000391 -0.000000983 -0.000000832 25 6 -0.000000364 -0.000000678 -0.000000524 26 6 0.000000067 0.000000533 0.000000276 27 6 -0.000000039 0.000000464 0.000000077 28 6 -0.000000025 0.000000663 0.000000169 29 6 0.000000053 0.000000974 0.000000363 30 6 0.000000198 0.000001037 0.000000439 31 6 0.000000181 0.000000833 0.000000414 32 1 0.000000632 -0.000000804 0.000000377 33 1 0.000000637 0.000000241 0.000000702 34 1 -0.000000090 -0.000000108 -0.000000117 35 1 -0.000000012 0.000000691 0.000000221 36 1 -0.000000053 -0.000000055 -0.000000086 37 1 -0.000000029 -0.000000620 -0.000000236 38 1 -0.000000136 -0.000001207 -0.000000474 39 1 -0.000000467 -0.000001126 -0.000000787 40 1 -0.000000394 -0.000000520 -0.000000525 41 1 -0.000000118 0.000000226 -0.000000061 42 1 0.000000070 0.000001117 0.000000409 43 1 0.000000268 0.000001255 0.000000637 44 1 0.000000439 0.000000359 0.000000502 45 1 0.000000334 -0.000000013 0.000000341 46 1 -0.000000488 0.000000475 -0.000000320 47 1 -0.000000478 0.000000813 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000039 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= 6.73D-11 DEPred=-8.01D-12 R=-8.40D+00 Trust test=-8.40D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.77148967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.075998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815030 2.790370 3 9 0 2.386546 9.352733 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111873 11.211065 5.092801 6 7 0 2.119616 10.938334 5.949376 7 7 0 2.690750 12.639413 4.570857 8 7 0 -0.488454 7.380319 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039172 11.819617 5.596138 11 6 0 1.470158 12.222811 4.280618 12 6 0 -0.110309 10.438746 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367097 7.117274 3.454775 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277743 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684187 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110068 6.365503 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266324 5.347846 9.013785 25 6 0 1.326187 5.922757 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714403 0.656574 29 6 0 0.333109 10.497244 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875807 6.102691 33 1 0 0.819202 12.621162 3.514934 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069893 8.959580 37 1 0 -1.020111 6.779563 10.485430 38 1 0 0.631364 5.743204 11.980538 39 1 0 3.191570 4.950832 8.609998 40 1 0 1.514922 5.971651 7.106315 41 1 0 1.959756 8.677240 2.417923 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485807 6.497247 3.634456 47 1 0 -2.261061 6.515246 3.636673 48 1 0 -1.369379 7.424934 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610906 2.849374 0.000000 6 N 5.931007 5.191586 6.206946 3.088515 1.350426 7 N 7.631349 5.337285 5.675147 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175152 10 C 7.212564 5.853088 6.192062 4.070753 2.082825 11 C 6.597603 4.029091 5.272005 3.817868 1.345972 12 C 4.088567 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527854 4.980216 5.923937 18 C 2.543405 6.357607 8.778618 4.076001 5.343194 19 C 8.189468 11.583980 12.250046 7.982084 9.175005 20 C 3.983144 7.641961 9.476518 4.753336 6.055172 21 C 4.699787 8.733140 10.833262 6.075896 7.048690 22 C 6.074299 9.958997 11.629700 6.963128 7.959499 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297208 9.317127 9.905939 5.611666 7.147322 25 C 4.981841 7.997381 8.968454 4.473596 6.123620 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687193 32 H 7.998002 6.928159 6.837450 4.794721 3.124972 33 H 6.782680 3.424322 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847537 37 H 4.424023 8.743912 11.363581 6.577989 7.298220 38 H 6.770951 10.821195 12.678308 7.984209 8.807345 39 H 7.122505 9.756673 9.744008 5.799751 7.475716 40 H 4.925968 7.377610 7.958806 3.626036 5.627446 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128862 43 H 7.371084 2.555354 4.509793 5.768627 5.449571 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494980 3.844206 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472447 2.627841 5.186467 47 H 3.464364 4.390144 6.573536 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186728 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962271 0.000000 11 C 2.203732 1.321983 5.672339 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742882 6.943038 3.172542 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028375 8.039315 2.306679 7.760709 7.344404 18 C 5.242643 7.370880 1.378628 6.862795 6.549241 19 C 8.252535 10.400553 6.487083 1.163107 9.112921 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543029 8.796567 3.732597 4.832375 7.721761 22 C 7.268845 9.520619 4.877818 3.510174 8.339903 23 C 7.197320 9.410067 5.090055 2.592275 8.176545 24 C 6.376964 8.549075 4.252048 3.511258 7.359444 25 C 5.543401 7.742721 2.871082 4.833950 6.659326 26 C 4.030768 4.384342 4.428572 11.349543 4.665394 27 C 4.406733 4.500223 5.184423 11.515257 4.793930 28 C 5.494139 5.080838 6.533952 12.828817 5.644487 29 C 6.186637 5.536349 7.209795 13.920857 6.317565 30 C 5.925630 5.438105 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927695 3.350617 7.717063 8.197391 37 H 6.908621 9.115400 4.073360 5.635862 8.110801 38 H 8.098097 10.329673 5.836082 3.492406 9.136788 39 H 6.639139 8.699411 4.891987 3.494772 7.502451 40 H 5.135377 7.229811 2.524961 5.648041 6.229180 41 H 4.196339 4.568182 4.926723 10.706384 4.597903 42 H 7.135012 6.263845 8.282895 14.922185 7.144155 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978077 2.990738 9.638738 6.678420 47 H 6.640981 7.930861 3.470233 10.544962 7.750375 48 H 6.088564 6.954196 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789383 4.818320 3.915602 4.672961 18 C 6.677295 4.387637 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930556 8.920799 9.263586 20 C 7.394474 5.368946 5.284206 4.933880 5.478597 21 C 8.381590 6.411699 6.529576 6.146625 6.769436 22 C 9.262755 7.492113 7.596444 7.344966 7.885376 23 C 9.267952 7.684051 7.631081 7.543967 7.934400 24 C 8.384622 6.840156 6.599875 6.599409 6.872787 25 C 7.406804 5.641359 5.344399 5.237348 5.562437 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621490 6.564190 6.821415 6.313047 7.047308 38 H 10.098399 8.352950 8.558056 8.275872 8.864003 39 H 8.636462 7.297530 6.941233 7.075229 7.214654 40 H 6.860290 5.154869 4.628418 4.613571 4.790848 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734350 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769878 7.943545 7.060152 8.909897 7.156928 33 H 5.732498 7.626434 7.224895 11.301374 8.089864 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887904 6.132712 45 H 2.554875 3.925589 3.539287 8.134946 4.485696 46 H 2.767096 4.797421 4.188656 8.574376 5.084864 47 H 2.690678 4.482430 4.395247 9.434628 5.581537 48 H 3.436327 5.707079 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079492 9.034266 7.925752 6.715113 27 C 8.701207 9.609092 9.364006 8.142003 7.057337 28 C 10.084490 10.992472 10.722787 9.478711 8.418519 29 C 10.848522 11.856180 11.712665 10.522984 9.381389 30 C 10.332884 11.440583 11.459996 10.364856 9.134190 31 C 8.979192 10.110781 10.191783 9.149177 7.886797 32 H 7.930539 8.381523 8.115130 7.353355 6.843885 33 H 9.104133 10.069943 10.132483 9.232153 8.174453 34 H 5.107202 6.002227 5.849498 4.732827 3.539563 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932299 4.252801 5.275584 5.288418 4.291452 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044849 8.668637 7.394879 6.411517 42 H 11.925687 12.922286 12.749783 11.539439 10.419773 43 H 11.064784 12.224681 12.326939 11.277442 10.014080 44 H 7.097172 8.255969 8.569511 7.792938 6.556470 45 H 5.425945 6.527290 6.827120 6.108565 4.918115 46 H 6.441719 7.429045 7.308092 6.150815 4.920388 47 H 6.779226 7.935569 8.090675 7.125544 5.813444 48 H 7.832420 8.935365 8.935485 7.822517 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220844 33 H 3.166492 3.691060 4.104808 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219310 37 H 8.341453 9.145990 10.516505 11.167007 10.526906 38 H 10.057739 10.632956 12.018653 12.853046 12.391343 39 H 8.148516 8.179886 9.462097 10.598647 10.582433 40 H 5.896226 6.121883 7.460166 8.471819 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653796 4.733135 5.437923 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117918 4.162705 0.000000 34 H 4.435405 5.026385 4.977360 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747112 8.548859 5.221553 5.207273 37 H 9.149653 8.385479 9.278749 5.635450 6.817828 38 H 11.045389 9.135741 10.909081 7.025657 8.942893 39 H 9.444218 7.408436 9.509036 5.021436 8.084457 40 H 7.128770 6.481481 7.589338 2.755681 5.630272 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995263 4.866339 6.933455 6.065733 43 H 2.136404 8.009649 4.124308 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247584 7.421937 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746286 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807125 10.090431 7.331116 5.431308 42 H 11.095783 12.250099 13.924507 11.573577 9.489894 43 H 9.732361 11.175757 13.144300 11.547116 9.237946 44 H 6.033361 7.108779 9.063409 8.308005 6.114559 45 H 4.831131 5.527597 7.345622 6.680177 4.606863 46 H 5.808384 6.877574 8.454214 6.377344 4.041407 47 H 5.372545 6.965292 8.864663 7.544040 5.156739 48 H 6.703197 8.112409 9.924598 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190102819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3079 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000002 0.000000375 0.000000119 2 9 0.000000319 0.000000896 0.000000536 3 9 -0.000000131 0.000000590 0.000000029 4 8 -0.000000086 0.000000016 0.000000005 5 7 0.000000528 0.000000015 0.000000584 6 7 0.000000420 -0.000000442 0.000000201 7 7 0.000000753 -0.000000203 0.000000557 8 7 -0.000000093 -0.000000057 -0.000000099 9 7 -0.000000398 -0.000001823 -0.000000913 10 6 0.000000602 -0.000000581 0.000000559 11 6 0.000000485 -0.000000180 0.000000485 12 6 0.000000412 0.000000225 0.000000352 13 6 0.000000076 0.000000274 0.000000149 14 6 -0.000000061 0.000000473 0.000000031 15 6 -0.000000416 0.000000698 -0.000000178 16 6 -0.000000216 0.000000338 -0.000000008 17 6 -0.000000049 0.000000027 -0.000000115 18 6 -0.000000145 -0.000000224 -0.000000171 19 6 -0.000000556 -0.000001420 -0.000000978 20 6 -0.000000219 -0.000000511 -0.000000445 21 6 -0.000000126 -0.000000771 -0.000000342 22 6 -0.000000152 -0.000001093 -0.000000516 23 6 -0.000000270 -0.000001222 -0.000000647 24 6 -0.000000388 -0.000000995 -0.000000561 25 6 -0.000000343 -0.000000634 -0.000000493 26 6 0.000000060 0.000000532 0.000000142 27 6 -0.000000063 0.000000458 0.000000104 28 6 -0.000000070 0.000000697 0.000000135 29 6 0.000000093 0.000000944 0.000000342 30 6 0.000000151 0.000001040 0.000000528 31 6 0.000000148 0.000000826 0.000000390 32 1 0.000000687 -0.000000784 0.000000415 33 1 0.000000682 0.000000274 0.000000714 34 1 -0.000000125 -0.000000053 -0.000000143 35 1 0.000000042 0.000000726 0.000000224 36 1 -0.000000111 -0.000000047 -0.000000098 37 1 -0.000000060 -0.000000668 -0.000000228 38 1 -0.000000168 -0.000001225 -0.000000538 39 1 -0.000000504 -0.000001064 -0.000000788 40 1 -0.000000363 -0.000000513 -0.000000506 41 1 -0.000000162 0.000000251 -0.000000059 42 1 0.000000071 0.000001131 0.000000390 43 1 0.000000268 0.000001268 0.000000619 44 1 0.000000446 0.000000332 0.000000561 45 1 0.000000327 -0.000000011 0.000000290 46 1 -0.000000459 0.000000477 -0.000000307 47 1 -0.000000465 0.000000797 -0.000000223 48 1 -0.000000372 0.000000842 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 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 0.000000036 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= -2.96D-11 DEPred=-1.08D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.53822396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.006497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211062 5.092800 6 7 0 2.119616 10.938331 5.949385 7 7 0 2.690772 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039180 11.819604 5.596144 11 6 0 1.470180 12.222796 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117279 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684196 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820330 5.789951 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347888 9.013791 25 6 0 1.326205 5.922796 8.172838 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436319 2.099190 32 1 0 3.993491 11.875792 6.102703 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020144 6.779496 10.485424 38 1 0 0.631334 5.743143 11.980531 39 1 0 3.191603 4.950905 8.610008 40 1 0 1.514953 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088948 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485816 6.497251 3.634456 47 1 0 -2.261070 6.515253 3.636679 48 1 0 -1.369391 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849371 0.000000 6 N 5.931008 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175143 10 C 7.212566 5.853094 6.192075 4.070749 2.082825 11 C 6.597614 4.029097 5.271994 3.817855 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.174997 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905930 5.611653 7.147290 25 C 4.981843 7.997371 8.968444 4.473582 6.123587 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743935 11.363601 6.578011 7.298267 38 H 6.770949 10.821211 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743990 5.799728 7.475665 40 H 4.925973 7.377590 7.958785 3.626004 5.627387 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315876 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469284 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252522 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376924 8.549027 4.252046 3.511258 7.359394 25 C 5.543359 7.742674 2.871079 4.833950 6.659277 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184424 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197393 37 H 6.908665 9.115451 4.073366 5.635861 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136821 39 H 6.639077 8.699336 4.891983 3.494772 7.502375 40 H 5.135308 7.229734 2.524955 5.648040 6.229101 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411722 6.529590 6.146629 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934404 24 C 8.384584 6.840138 6.599864 6.599407 6.872796 25 C 7.406766 5.641339 5.344387 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098434 8.352979 8.558073 8.275878 8.863998 39 H 8.636400 7.297498 6.941213 7.075225 7.214666 40 H 6.860224 5.154828 4.628392 4.613566 4.790863 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223347 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616152 11.494363 7.770744 32 H 6.769873 7.943541 7.060144 8.909872 7.156915 33 H 5.732499 7.626446 7.224899 11.301363 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382597 5.142274 5.011111 9.887905 6.132718 45 H 2.554875 3.925598 3.539292 8.134948 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925742 6.715102 27 C 8.701220 9.609103 9.364007 8.141993 7.057326 28 C 10.084502 10.992483 10.722789 9.478701 8.418509 29 C 10.848534 11.856190 11.712666 10.522975 9.381379 30 C 10.332896 11.440593 11.459997 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115108 7.353298 6.843832 33 H 9.104160 10.069963 10.132475 9.232118 8.174419 34 H 5.107213 6.002236 5.849499 4.732816 3.539550 35 H 6.804353 8.074403 8.403554 7.546449 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668638 7.394868 6.411506 42 H 11.925698 12.922297 12.749784 11.539430 10.419764 43 H 11.064797 12.224692 12.326940 11.277433 10.014071 44 H 7.097198 8.255989 8.569513 7.792923 6.556454 45 H 5.425971 6.527312 6.827123 6.108548 4.918095 46 H 6.441717 7.429044 7.308097 6.150826 4.920399 47 H 6.779216 7.935561 8.090677 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822525 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219311 37 H 8.341476 9.146012 10.516527 11.167029 10.526928 38 H 10.057756 10.632973 12.018669 12.853063 12.391359 39 H 8.148497 8.179866 9.462078 10.598629 10.582416 40 H 5.896202 6.121859 7.460144 8.471798 8.316539 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026379 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548875 5.221555 5.207273 37 H 9.149676 8.385524 9.278801 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444200 7.408351 9.508979 5.021418 8.084452 40 H 7.128749 6.481398 7.589277 2.755649 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331096 5.431282 42 H 11.095784 12.250121 13.924524 11.573560 9.489875 43 H 9.732363 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063440 8.307977 6.114525 45 H 4.831140 5.527642 7.345654 6.680147 4.606823 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544060 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702781 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191149677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000020 0.000000402 0.000000053 2 9 0.000000233 0.000000922 0.000000539 3 9 -0.000000174 0.000000606 0.000000049 4 8 -0.000000050 0.000000060 -0.000000129 5 7 0.000000345 -0.000000138 0.000000232 6 7 0.000000621 -0.000000447 0.000000565 7 7 0.000000591 -0.000000430 0.000000669 8 7 -0.000000171 -0.000000011 -0.000000236 9 7 -0.000000443 -0.000001797 -0.000000956 10 6 0.000000641 -0.000000406 0.000000250 11 6 0.000000882 0.000000263 0.000000670 12 6 0.000000230 0.000000018 0.000000361 13 6 0.000000036 0.000000306 0.000000144 14 6 -0.000000122 0.000000527 0.000000101 15 6 -0.000000334 0.000000654 -0.000000132 16 6 -0.000000071 0.000000244 -0.000000053 17 6 -0.000000141 -0.000000001 -0.000000069 18 6 -0.000000182 -0.000000167 -0.000000167 19 6 -0.000000452 -0.000001489 -0.000000879 20 6 -0.000000196 -0.000000550 -0.000000293 21 6 -0.000000146 -0.000000719 -0.000000326 22 6 -0.000000138 -0.000001080 -0.000000546 23 6 -0.000000335 -0.000001191 -0.000000640 24 6 -0.000000409 -0.000001004 -0.000000632 25 6 -0.000000282 -0.000000720 -0.000000522 26 6 0.000000058 0.000000539 0.000000295 27 6 -0.000000019 0.000000460 0.000000060 28 6 -0.000000023 0.000000665 0.000000158 29 6 0.000000050 0.000000972 0.000000373 30 6 0.000000212 0.000001035 0.000000424 31 6 0.000000177 0.000000845 0.000000402 32 1 0.000000612 -0.000000815 0.000000377 33 1 0.000000627 0.000000224 0.000000710 34 1 -0.000000092 -0.000000114 -0.000000104 35 1 -0.000000011 0.000000689 0.000000220 36 1 -0.000000048 -0.000000057 -0.000000079 37 1 -0.000000047 -0.000000608 -0.000000244 38 1 -0.000000156 -0.000001192 -0.000000516 39 1 -0.000000507 -0.000001103 -0.000000801 40 1 -0.000000405 -0.000000510 -0.000000548 41 1 -0.000000116 0.000000224 -0.000000058 42 1 0.000000069 0.000001116 0.000000414 43 1 0.000000268 0.000001253 0.000000641 44 1 0.000000437 0.000000374 0.000000494 45 1 0.000000340 -0.000000014 0.000000358 46 1 -0.000000491 0.000000475 -0.000000322 47 1 -0.000000477 0.000000816 -0.000000207 48 1 -0.000000372 0.000000876 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 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= 4.68D-11 DEPred=-1.01D-11 R=-4.65D+00 Trust test=-4.65D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.92075352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 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D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.113387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815030 2.790369 3 9 0 2.386547 9.352733 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111872 11.211066 5.092800 6 7 0 2.119616 10.938336 5.949375 7 7 0 2.690748 12.639415 4.570855 8 7 0 -0.488453 7.380319 6.491849 9 7 0 3.765257 4.201911 11.975028 10 6 0 3.039171 11.819620 5.596136 11 6 0 1.470156 12.222813 4.280617 12 6 0 -0.110309 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351945 8.342811 4.378000 15 6 0 -1.367096 7.117273 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684185 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110067 6.365504 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016637 5.276166 10.391300 24 6 0 2.266323 5.347843 9.013784 25 6 0 1.326186 5.922755 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185579 9.288440 1.971348 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993485 11.875811 6.102688 33 1 0 0.819199 12.621163 3.514933 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069894 8.959581 37 1 0 -1.020110 6.779565 10.485431 38 1 0 0.631365 5.743205 11.980538 39 1 0 3.191568 4.950828 8.609997 40 1 0 1.514920 5.971647 7.106314 41 1 0 1.959757 8.677240 2.417924 42 1 0 0.455436 10.811361 -0.987682 43 1 0 -1.573378 11.472710 0.357953 44 1 0 -0.940705 11.088940 4.832317 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485806 6.497247 3.634457 47 1 0 -2.261060 6.515246 3.636673 48 1 0 -1.369378 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889963 5.610905 2.849375 0.000000 6 N 5.931007 5.191586 6.206945 3.088516 1.350426 7 N 7.631348 5.337284 5.675146 4.507069 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380983 9 N 9.349677 12.700827 13.150263 9.016921 10.175155 10 C 7.212564 5.853087 6.192061 4.070754 2.082826 11 C 6.597602 4.029089 5.272005 3.817869 1.345972 12 C 4.088566 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357607 8.778618 4.076001 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175008 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733139 10.833262 6.075896 7.048690 22 C 6.074300 9.958997 11.629700 6.963128 7.959500 23 C 6.765144 10.226127 11.210974 6.768345 8.007231 24 C 6.297208 9.317128 9.905939 5.611667 7.147325 25 C 4.981841 7.997382 8.968455 4.473597 6.123624 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159368 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928158 6.837448 4.794721 3.124972 33 H 6.782678 3.424320 5.081066 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239593 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847537 37 H 4.424023 8.743912 11.363580 6.577988 7.298220 38 H 6.770951 10.821195 12.678307 7.984208 8.807345 39 H 7.122505 9.756673 9.744009 5.799752 7.475721 40 H 4.925968 7.377611 7.958807 3.626038 5.627451 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992848 6.128861 43 H 7.371084 2.555354 4.509793 5.768627 5.449570 44 H 4.153622 2.315878 6.154668 3.361514 2.072641 45 H 3.494980 3.844207 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464365 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186732 11.276871 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962276 0.000000 11 C 2.203732 1.321983 5.672341 11.349287 2.086854 12 C 2.433713 3.603048 3.376434 10.050674 3.472779 13 C 3.299757 4.420375 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731836 15 C 5.742883 6.943038 3.172541 10.365090 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028376 8.039315 2.306679 7.760709 7.344405 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252538 10.400557 6.487082 1.163107 9.112926 20 C 5.632516 7.872641 2.462875 5.393381 6.856322 21 C 6.543031 8.796569 3.732597 4.832374 7.721763 22 C 7.268847 9.520621 4.877818 3.510173 8.339906 23 C 7.197324 9.410071 5.090055 2.592275 8.176549 24 C 6.376969 8.549081 4.252048 3.511258 7.359450 25 C 5.543405 7.742725 2.871082 4.833950 6.659331 26 C 4.030767 4.384341 4.428572 11.349543 4.665393 27 C 4.406732 4.500223 5.184423 11.515257 4.793930 28 C 5.494138 5.080837 6.533952 12.828817 5.644486 29 C 6.186635 5.536348 7.209795 13.920857 6.317563 30 C 5.925629 5.438103 6.691542 13.794184 6.220026 31 C 4.916577 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359927 9.665671 1.081882 33 H 3.232569 2.148952 6.167531 12.293749 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395272 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897799 8.927695 3.350617 7.717062 8.197392 37 H 6.908621 9.115399 4.073360 5.635861 8.110802 38 H 8.098099 10.329675 5.836082 3.492405 9.136790 39 H 6.639145 8.699418 4.891987 3.494772 7.502459 40 H 5.135383 7.229817 2.524961 5.648040 6.229186 41 H 4.196338 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263843 8.282895 14.922185 7.144153 43 H 6.722185 6.106760 7.453148 14.707889 6.988170 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766223 9.226173 3.749586 46 H 5.645382 6.978078 2.990737 9.638736 6.678420 47 H 6.640982 7.930861 3.470232 10.544960 7.750376 48 H 6.088564 6.954195 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386763 8.973218 8.930555 8.920798 9.263584 20 C 7.394475 5.368946 5.284207 4.933880 5.478596 21 C 8.381591 6.411698 6.529576 6.146625 6.769436 22 C 9.262756 7.492113 7.596444 7.344965 7.885375 23 C 9.267955 7.684052 7.631081 7.543967 7.934399 24 C 8.384627 6.840158 6.599875 6.599409 6.872786 25 C 7.406808 5.641361 5.344400 5.237348 5.562436 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400232 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747412 5.877621 4.951777 5.672071 37 H 8.621489 6.564188 6.821414 6.313047 7.047308 38 H 10.098400 8.352950 8.558055 8.275872 8.864002 39 H 8.636467 7.297532 6.941234 7.075229 7.214652 40 H 6.860295 5.154871 4.628420 4.613571 4.790846 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769880 7.943546 7.060155 8.909903 7.156932 33 H 5.732497 7.626433 7.224895 11.301376 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382591 5.142260 5.011102 9.887904 6.132712 45 H 2.554875 3.925589 3.539286 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574374 5.084863 47 H 2.690678 4.482430 4.395247 9.434627 5.581537 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079491 9.034266 7.925752 6.715114 27 C 8.701207 9.609092 9.364006 8.142004 7.057338 28 C 10.084490 10.992471 10.722787 9.478711 8.418520 29 C 10.848522 11.856179 11.712665 10.522984 9.381390 30 C 10.332883 11.440582 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149177 7.886797 32 H 7.930542 8.381526 8.115136 7.353362 6.843892 33 H 9.104133 10.069944 10.132486 9.232157 8.174456 34 H 5.107202 6.002226 5.849499 4.732827 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251583 9.044848 8.668637 7.394879 6.411518 42 H 11.925686 12.922286 12.749783 11.539439 10.419774 43 H 11.064784 12.224681 12.326939 11.277443 10.014081 44 H 7.097172 8.255968 8.569511 7.792939 6.556471 45 H 5.425944 6.527290 6.827121 6.108566 4.918116 46 H 6.441719 7.429044 7.308090 6.150813 4.920386 47 H 6.779226 7.935569 8.090673 7.125542 5.813443 48 H 7.832419 8.935365 8.935484 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635144 5.625549 6.449291 7.212608 7.220841 33 H 3.166492 3.691061 4.104809 4.099197 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341452 9.145990 10.516504 11.167007 10.526905 38 H 10.057739 10.632956 12.018652 12.853045 12.391342 39 H 8.148517 8.179887 9.462097 10.598648 10.582434 40 H 5.896227 6.121884 7.460167 8.471819 8.316560 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977362 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747113 8.548858 5.221553 5.207273 37 H 9.149652 8.385480 9.278748 5.635449 6.817828 38 H 11.045389 9.135744 10.909081 7.025657 8.942893 39 H 9.444219 7.408445 9.509041 5.021437 8.084457 40 H 7.128771 6.481488 7.589342 2.755683 5.630272 41 H 3.369568 5.286245 4.249568 3.171776 4.523269 42 H 3.390737 7.995261 4.866339 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262562 2.649825 3.062937 47 H 4.427274 8.598618 6.839960 3.879413 2.513093 48 H 3.063719 7.888856 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807124 10.090430 7.331117 5.431309 42 H 11.095783 12.250099 13.924507 11.573578 9.489895 43 H 9.732361 11.175756 13.144300 11.547116 9.237947 44 H 6.033359 7.108777 9.063408 8.308007 6.114560 45 H 4.831130 5.527596 7.345621 6.680179 4.606865 46 H 5.808384 6.877574 8.454213 6.377342 4.041405 47 H 5.372546 6.965292 8.864663 7.544038 5.156737 48 H 6.703197 8.112409 9.924597 8.087617 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392315 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129991 4.541118 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189954224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3118 1482. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000011 0.000000375 0.000000129 2 9 0.000000327 0.000000894 0.000000529 3 9 -0.000000125 0.000000589 0.000000023 4 8 -0.000000089 0.000000013 0.000000013 5 7 0.000000537 -0.000000020 0.000000626 6 7 0.000000377 -0.000000410 0.000000140 7 7 0.000000824 -0.000000170 0.000000565 8 7 -0.000000095 -0.000000053 -0.000000101 9 7 -0.000000413 -0.000001813 -0.000000927 10 6 0.000000593 -0.000000602 0.000000577 11 6 0.000000427 -0.000000235 0.000000503 12 6 0.000000445 0.000000256 0.000000358 13 6 0.000000077 0.000000291 0.000000150 14 6 -0.000000058 0.000000475 0.000000029 15 6 -0.000000420 0.000000695 -0.000000183 16 6 -0.000000198 0.000000317 0.000000027 17 6 -0.000000049 0.000000027 -0.000000119 18 6 -0.000000147 -0.000000219 -0.000000194 19 6 -0.000000470 -0.000001474 -0.000000900 20 6 -0.000000224 -0.000000508 -0.000000449 21 6 -0.000000156 -0.000000759 -0.000000345 22 6 -0.000000210 -0.000001066 -0.000000499 23 6 -0.000000260 -0.000001229 -0.000000637 24 6 -0.000000386 -0.000000986 -0.000000628 25 6 -0.000000348 -0.000000623 -0.000000527 26 6 0.000000063 0.000000528 0.000000124 27 6 -0.000000072 0.000000459 0.000000113 28 6 -0.000000070 0.000000692 0.000000146 29 6 0.000000091 0.000000947 0.000000335 30 6 0.000000144 0.000001041 0.000000536 31 6 0.000000150 0.000000821 0.000000398 32 1 0.000000695 -0.000000781 0.000000417 33 1 0.000000670 0.000000288 0.000000694 34 1 -0.000000126 -0.000000051 -0.000000147 35 1 0.000000045 0.000000728 0.000000221 36 1 -0.000000108 -0.000000045 -0.000000100 37 1 -0.000000053 -0.000000672 -0.000000233 38 1 -0.000000172 -0.000001227 -0.000000523 39 1 -0.000000491 -0.000001067 -0.000000794 40 1 -0.000000367 -0.000000511 -0.000000493 41 1 -0.000000166 0.000000254 -0.000000060 42 1 0.000000072 0.000001132 0.000000385 43 1 0.000000266 0.000001270 0.000000617 44 1 0.000000451 0.000000326 0.000000565 45 1 0.000000329 -0.000000007 0.000000275 46 1 -0.000000458 0.000000478 -0.000000306 47 1 -0.000000466 0.000000795 -0.000000225 48 1 -0.000000372 0.000000840 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000038 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= -4.87D-11 DEPred=-1.11D-11 R= 4.37D+00 Trust test= 4.37D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.88559058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.160400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211062 5.092800 6 7 0 2.119616 10.938331 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039180 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436319 2.099190 32 1 0 3.993491 11.875792 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069888 8.959579 37 1 0 -1.020145 6.779494 10.485424 38 1 0 0.631333 5.743142 11.980530 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514954 5.971718 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931007 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212566 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271994 3.817854 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981844 7.997371 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928166 6.837470 4.794719 3.124972 33 H 6.782696 3.424329 5.081038 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678324 7.984225 8.807378 39 H 7.122507 9.756655 9.743989 5.799728 7.475663 40 H 4.925973 7.377589 7.958784 3.626003 5.627386 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315876 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252521 10.400532 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376923 8.549026 4.252046 3.511258 7.359393 25 C 5.543358 7.742672 2.871079 4.833950 6.659276 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828817 5.644500 29 C 6.186651 5.536353 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665636 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073366 5.635860 8.110849 38 H 8.098128 10.329709 5.836085 3.492405 9.136821 39 H 6.639075 8.699334 4.891983 3.494772 7.502373 40 H 5.135306 7.229732 2.524955 5.648040 6.229099 41 H 4.196352 4.568173 4.926723 10.706383 4.597910 42 H 7.135027 6.263850 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934404 24 C 8.384583 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098434 8.352980 8.558073 8.275878 8.863998 39 H 8.636398 7.297497 6.941213 7.075225 7.214666 40 H 6.860222 5.154827 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248107 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142274 5.011111 9.887905 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057326 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353296 6.843830 33 H 9.104160 10.069964 10.132475 9.232117 8.174418 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918095 46 H 6.441717 7.429043 7.308097 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632973 12.018670 12.853063 12.391359 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638080 5.958385 5.404078 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149676 8.385525 9.278802 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444199 7.408349 9.508977 5.021417 8.084452 40 H 7.128749 6.481395 7.589276 2.755648 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108824 9.063440 8.307976 6.114524 45 H 4.831140 5.527643 7.345654 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544060 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191365313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000079 0.000000419 0.000000028 2 9 0.000000235 0.000000924 0.000000537 3 9 -0.000000168 0.000000604 0.000000040 4 8 -0.000000079 0.000000065 -0.000000121 5 7 0.000000526 -0.000000074 0.000000248 6 7 0.000000511 -0.000000394 0.000000463 7 7 0.000000597 -0.000000286 0.000000518 8 7 -0.000000231 -0.000000020 -0.000000157 9 7 -0.000000467 -0.000001783 -0.000000978 10 6 0.000000629 -0.000000594 0.000000432 11 6 0.000000700 0.000000134 0.000000707 12 6 0.000000268 0.000000057 0.000000376 13 6 0.000000051 0.000000333 0.000000121 14 6 -0.000000126 0.000000531 0.000000079 15 6 -0.000000323 0.000000649 -0.000000137 16 6 -0.000000003 0.000000230 -0.000000037 17 6 -0.000000081 -0.000000021 -0.000000055 18 6 -0.000000121 -0.000000163 -0.000000229 19 6 -0.000000307 -0.000001578 -0.000000747 20 6 -0.000000215 -0.000000546 -0.000000298 21 6 -0.000000131 -0.000000718 -0.000000382 22 6 -0.000000225 -0.000001045 -0.000000522 23 6 -0.000000404 -0.000001147 -0.000000701 24 6 -0.000000413 -0.000000982 -0.000000740 25 6 -0.000000325 -0.000000706 -0.000000496 26 6 0.000000061 0.000000532 0.000000295 27 6 -0.000000058 0.000000471 0.000000090 28 6 -0.000000010 0.000000650 0.000000175 29 6 0.000000048 0.000000981 0.000000354 30 6 0.000000192 0.000001043 0.000000431 31 6 0.000000214 0.000000811 0.000000429 32 1 0.000000660 -0.000000789 0.000000382 33 1 0.000000669 0.000000224 0.000000724 34 1 -0.000000083 -0.000000111 -0.000000115 35 1 -0.000000019 0.000000685 0.000000222 36 1 -0.000000059 -0.000000061 -0.000000070 37 1 -0.000000052 -0.000000622 -0.000000238 38 1 -0.000000151 -0.000001213 -0.000000500 39 1 -0.000000483 -0.000001101 -0.000000789 40 1 -0.000000395 -0.000000502 -0.000000533 41 1 -0.000000116 0.000000226 -0.000000068 42 1 0.000000070 0.000001116 0.000000409 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000439 0.000000362 0.000000498 45 1 0.000000335 -0.000000010 0.000000337 46 1 -0.000000498 0.000000478 -0.000000323 47 1 -0.000000483 0.000000813 -0.000000204 48 1 -0.000000373 0.000000875 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000529 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 0.000000026 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= 3.64D-12 DEPred=-1.16D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.03981704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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D121 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.653544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386542 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111876 11.211065 5.092799 6 7 0 2.119617 10.938335 5.949377 7 7 0 2.690757 12.639407 4.570851 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765259 4.201916 11.975029 10 6 0 3.039176 11.819614 5.596136 11 6 0 1.470165 12.222807 4.280612 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342814 4.378002 15 6 0 -1.367100 7.117276 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110076 6.365486 10.063857 22 6 0 0.820339 5.789967 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993489 11.875804 6.102690 33 1 0 0.819211 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020127 6.779531 10.485428 38 1 0 0.631349 5.743174 11.980535 39 1 0 3.191584 4.950864 8.610003 40 1 0 1.514936 5.971681 7.106320 41 1 0 1.959753 8.677237 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515249 3.636676 48 1 0 -1.369384 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597607 4.029091 5.272002 3.817864 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075902 7.048703 22 C 6.074299 9.959003 11.629705 6.963133 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297209 9.317123 9.905934 5.611660 7.147310 25 C 4.981842 7.997377 8.968449 4.473590 6.123608 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837455 4.794721 3.124972 33 H 6.782685 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743923 11.363590 6.578000 7.298244 38 H 6.770950 10.821204 12.678315 7.984217 8.807363 39 H 7.122506 9.756665 9.743999 5.799741 7.475695 40 H 4.925970 7.377601 7.958795 3.626021 5.627421 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449571 44 H 4.153628 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472445 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438602 0.000000 9 N 9.186727 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962269 0.000000 11 C 2.203732 1.321983 5.672338 11.349282 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172542 10.365092 6.790631 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039319 2.306679 7.760709 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252534 10.400550 6.487083 1.163107 9.112919 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543044 8.796582 3.732599 4.832374 7.721776 22 C 7.268858 9.520632 4.877819 3.510173 8.339916 23 C 7.197320 9.410066 5.090055 2.592275 8.176543 24 C 6.376950 8.549059 4.252047 3.511258 7.359428 25 C 5.543386 7.742704 2.871081 4.833950 6.659309 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317567 30 C 5.925633 5.438104 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665662 1.081882 33 H 3.232569 2.148952 6.167529 12.293745 3.146768 34 H 3.251703 5.040936 1.913832 8.166089 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717064 8.197395 37 H 6.908646 9.115427 4.073363 5.635861 8.110828 38 H 8.098117 10.329695 5.836083 3.492406 9.136810 39 H 6.639115 8.699383 4.891985 3.494772 7.502423 40 H 5.135349 7.229780 2.524958 5.648040 6.229148 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263844 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226173 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386759 8.973217 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381604 6.411710 6.529583 6.146627 6.769434 22 C 9.262767 7.492122 7.596449 7.344967 7.885374 23 C 9.267952 7.684052 7.631081 7.543968 7.934401 24 C 8.384609 6.840148 6.599870 6.599408 6.872790 25 C 7.406790 5.641350 5.344394 5.237346 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400228 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747417 5.877623 4.951777 5.672068 37 H 8.621516 6.564209 6.821426 6.313051 7.047305 38 H 10.098419 8.352964 8.558064 8.275875 8.864000 39 H 8.636438 7.297516 6.941224 7.075227 7.214658 40 H 6.860263 5.154850 4.628406 4.613568 4.790854 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943547 7.060153 8.909895 7.156929 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539289 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395246 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715108 27 C 8.701213 9.609097 9.364006 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134186 31 C 8.979199 10.110786 10.191784 9.149172 7.886792 32 H 7.930555 8.381536 8.115128 7.353336 6.843867 33 H 9.104147 10.069955 10.132483 9.232141 8.174440 34 H 5.107208 6.002231 5.849499 4.732822 3.539557 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668637 7.394873 6.411512 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064790 12.224687 12.326940 11.277438 10.014076 44 H 7.097183 8.255978 8.569511 7.792931 6.556462 45 H 5.425957 6.527300 6.827121 6.108557 4.918106 46 H 6.441717 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935565 8.090675 7.125549 5.813450 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341463 9.146000 10.516515 11.167018 10.526916 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148507 8.179876 9.462087 10.598638 10.582425 40 H 5.896215 6.121871 7.460155 8.471809 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747115 8.548866 5.221554 5.207273 37 H 9.149664 8.385507 9.278774 5.635459 6.817832 38 H 11.045397 9.135764 10.909100 7.025664 8.942895 39 H 9.444210 7.408405 9.509014 5.021428 8.084455 40 H 7.128760 6.481448 7.589313 2.755666 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247583 7.421938 6.262556 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807134 10.090438 7.331106 5.431295 42 H 11.095783 12.250109 13.924515 11.573569 9.489885 43 H 9.732362 11.175767 13.144308 11.547108 9.237937 44 H 6.033365 7.108798 9.063423 8.307992 6.114542 45 H 4.831135 5.527618 7.345637 6.680163 4.606844 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190134606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2809 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2959 928. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000040 0.000000386 0.000000105 2 9 0.000000301 0.000000899 0.000000550 3 9 -0.000000142 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000011 5 7 0.000000490 -0.000000064 0.000000524 6 7 0.000000447 -0.000000400 0.000000232 7 7 0.000000768 -0.000000223 0.000000578 8 7 -0.000000151 -0.000000039 -0.000000125 9 7 -0.000000470 -0.000001778 -0.000000979 10 6 0.000000601 -0.000000571 0.000000524 11 6 0.000000564 -0.000000114 0.000000565 12 6 0.000000368 0.000000179 0.000000366 13 6 0.000000068 0.000000300 0.000000143 14 6 -0.000000071 0.000000506 0.000000044 15 6 -0.000000385 0.000000679 -0.000000170 16 6 -0.000000091 0.000000284 0.000000017 17 6 -0.000000074 0.000000001 -0.000000078 18 6 -0.000000143 -0.000000189 -0.000000228 19 6 -0.000000262 -0.000001602 -0.000000710 20 6 -0.000000219 -0.000000530 -0.000000380 21 6 -0.000000159 -0.000000744 -0.000000392 22 6 -0.000000302 -0.000001029 -0.000000478 23 6 -0.000000363 -0.000001168 -0.000000710 24 6 -0.000000373 -0.000000976 -0.000000754 25 6 -0.000000372 -0.000000627 -0.000000520 26 6 0.000000035 0.000000540 0.000000179 27 6 -0.000000048 0.000000461 0.000000084 28 6 -0.000000051 0.000000680 0.000000155 29 6 0.000000076 0.000000958 0.000000343 30 6 0.000000170 0.000001039 0.000000491 31 6 0.000000165 0.000000818 0.000000407 32 1 0.000000668 -0.000000783 0.000000398 33 1 0.000000654 0.000000271 0.000000681 34 1 -0.000000123 -0.000000063 -0.000000131 35 1 0.000000019 0.000000723 0.000000214 36 1 -0.000000087 -0.000000047 -0.000000102 37 1 -0.000000044 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001083 -0.000000781 40 1 -0.000000369 -0.000000507 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000066 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000435 0.000000348 0.000000531 45 1 0.000000332 -0.000000016 0.000000295 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000473 0.000000803 -0.000000216 48 1 -0.000000372 0.000000853 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000528 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 0.000000029 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= -3.73D-11 DEPred=-3.65D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.78968178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.208747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697039 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045696 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975031 10 6 0 3.039183 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102704 33 1 0 0.819238 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020154 6.779475 10.485422 38 1 0 0.631324 5.743124 11.980529 39 1 0 3.191613 4.950926 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444974 3.889968 5.610910 2.849370 0.000000 6 N 5.931010 5.191591 6.206966 3.088519 1.350426 7 N 7.631360 5.337294 5.675141 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150264 9.016920 10.175142 10 C 7.212569 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271992 3.817852 1.345972 12 C 4.088578 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923945 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075912 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317115 9.905926 5.611650 7.147282 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821217 12.678329 7.984230 8.807388 39 H 7.122508 9.756650 9.743983 5.799722 7.475651 40 H 4.925974 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039323 2.306679 7.760711 7.344406 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376914 8.549015 4.252045 3.511258 7.359382 25 C 5.543349 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115468 4.073368 5.635860 8.110866 38 H 8.098140 10.329722 5.836086 3.492406 9.136834 39 H 6.639060 8.699316 4.891982 3.494773 7.502355 40 H 5.135288 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640982 7.930856 3.470235 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818325 3.915602 4.672956 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973217 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885373 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872798 25 C 7.406756 5.641333 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621557 6.564243 6.821446 6.313057 7.047300 38 H 10.098446 8.352988 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214669 40 H 6.860205 5.154816 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701049 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060144 8.909869 7.156914 33 H 5.732499 7.626450 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539294 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930566 8.381542 8.115105 7.353285 6.843819 33 H 9.104168 10.069970 10.132474 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411502 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090678 7.125560 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166475 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146018 10.516533 11.167036 10.526935 38 H 10.057761 10.632978 12.018674 12.853068 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747112 8.548880 5.221555 5.207273 37 H 9.149683 8.385542 9.278817 5.635475 6.817839 38 H 11.045411 9.135787 10.909129 7.025676 8.942900 39 H 9.444194 7.408329 9.508964 5.021412 8.084450 40 H 7.128742 6.481375 7.589260 2.755639 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995285 4.866319 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732364 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307968 6.114514 45 H 4.831144 5.527656 7.345663 6.680138 4.606811 46 H 5.808379 6.877565 8.454208 6.377365 4.041434 47 H 5.372534 6.965268 8.864646 7.544066 5.156774 48 H 6.703191 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190983705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000079 0.000000410 0.000000047 2 9 0.000000246 0.000000917 0.000000533 3 9 -0.000000160 0.000000602 0.000000035 4 8 -0.000000066 0.000000057 -0.000000116 5 7 0.000000477 -0.000000156 0.000000322 6 7 0.000000499 -0.000000382 0.000000404 7 7 0.000000701 -0.000000322 0.000000629 8 7 -0.000000228 0.000000004 -0.000000219 9 7 -0.000000475 -0.000001775 -0.000000986 10 6 0.000000638 -0.000000513 0.000000372 11 6 0.000000684 0.000000121 0.000000689 12 6 0.000000281 0.000000097 0.000000382 13 6 0.000000036 0.000000323 0.000000131 14 6 -0.000000129 0.000000535 0.000000083 15 6 -0.000000328 0.000000647 -0.000000138 16 6 0.000000042 0.000000216 -0.000000011 17 6 -0.000000134 -0.000000008 -0.000000046 18 6 -0.000000148 -0.000000151 -0.000000254 19 6 -0.000000384 -0.000001534 -0.000000816 20 6 -0.000000194 -0.000000560 -0.000000273 21 6 -0.000000144 -0.000000719 -0.000000355 22 6 -0.000000151 -0.000001081 -0.000000540 23 6 -0.000000375 -0.000001164 -0.000000680 24 6 -0.000000406 -0.000000996 -0.000000649 25 6 -0.000000301 -0.000000710 -0.000000516 26 6 0.000000058 0.000000540 0.000000274 27 6 -0.000000054 0.000000470 0.000000089 28 6 -0.000000012 0.000000649 0.000000190 29 6 0.000000044 0.000000984 0.000000353 30 6 0.000000194 0.000001040 0.000000437 31 6 0.000000204 0.000000813 0.000000436 32 1 0.000000642 -0.000000797 0.000000378 33 1 0.000000632 0.000000241 0.000000687 34 1 -0.000000089 -0.000000107 -0.000000116 35 1 -0.000000017 0.000000686 0.000000220 36 1 -0.000000053 -0.000000059 -0.000000076 37 1 -0.000000051 -0.000000618 -0.000000238 38 1 -0.000000153 -0.000001206 -0.000000507 39 1 -0.000000494 -0.000001100 -0.000000792 40 1 -0.000000399 -0.000000505 -0.000000538 41 1 -0.000000119 0.000000228 -0.000000069 42 1 0.000000071 0.000001117 0.000000405 43 1 0.000000266 0.000001256 0.000000637 44 1 0.000000438 0.000000357 0.000000495 45 1 0.000000339 -0.000000011 0.000000328 46 1 -0.000000495 0.000000477 -0.000000323 47 1 -0.000000481 0.000000813 -0.000000206 48 1 -0.000000372 0.000000875 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000528 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 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= 3.68D-11 DEPred=-7.21D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.18510443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.644673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815034 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938333 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470169 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342815 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264259 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365481 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266336 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142133 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779520 10.485426 38 1 0 0.631344 5.743164 11.980533 39 1 0 3.191591 4.950878 8.610005 40 1 0 1.514942 5.971693 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634457 47 1 0 -2.261067 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631355 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150263 9.016920 10.175148 10 C 7.212568 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123601 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998005 6.928162 6.837458 4.794720 3.124972 33 H 6.782689 3.424323 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847543 37 H 4.424022 8.743927 11.363593 6.578003 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756662 9.743995 5.799736 7.475685 40 H 4.925971 7.377597 7.958791 3.626015 5.627409 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464358 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344407 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252530 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796585 3.732599 4.832374 7.721779 22 C 7.268859 9.520633 4.877819 3.510173 8.339917 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376941 8.549049 4.252046 3.511258 7.359416 25 C 5.543377 7.742694 2.871080 4.833950 6.659299 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908653 9.115435 4.073364 5.635861 8.110836 38 H 8.098121 10.329700 5.836084 3.492406 9.136814 39 H 6.639101 8.699367 4.891984 3.494772 7.502407 40 H 5.135334 7.229765 2.524957 5.648040 6.229132 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990740 9.638741 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179703 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522785 1.504290 2.481298 17 C 7.213437 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973217 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478597 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384601 6.840144 6.599867 6.599408 6.872793 25 C 7.406782 5.641346 5.344391 5.237346 5.562442 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636425 7.297509 6.941220 7.075226 7.214661 40 H 6.860250 5.154842 4.628401 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060151 8.909888 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142269 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539290 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482425 4.395245 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079498 9.034266 7.925745 6.715105 27 C 8.701214 9.609099 9.364006 8.141996 7.057329 28 C 10.084497 10.992478 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115122 7.353324 6.843856 33 H 9.104151 10.069957 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922292 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556459 45 H 5.425961 6.527303 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090676 7.125552 5.813453 48 H 7.832419 8.935365 8.935487 7.822522 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341467 9.146004 10.516518 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853056 12.391353 39 H 8.148503 8.179872 9.462084 10.598635 10.582421 40 H 5.896210 6.121867 7.460151 8.471804 8.316546 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548869 5.221555 5.207273 37 H 9.149667 8.385514 9.278782 5.635462 6.817833 38 H 11.045400 9.135768 10.909106 7.025666 8.942896 39 H 9.444206 7.408387 9.509003 5.021424 8.084454 40 H 7.128756 6.481431 7.589301 2.755660 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065733 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108171 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489881 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108806 9.063428 8.307986 6.114536 45 H 4.831138 5.527626 7.345642 6.680157 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156756 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767123 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190335576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1284 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000045 0.000000389 0.000000100 2 9 0.000000310 0.000000897 0.000000541 3 9 -0.000000134 0.000000594 0.000000025 4 8 -0.000000083 0.000000013 -0.000000003 5 7 0.000000578 -0.000000052 0.000000573 6 7 0.000000375 -0.000000395 0.000000169 7 7 0.000000808 -0.000000179 0.000000561 8 7 -0.000000158 -0.000000036 -0.000000121 9 7 -0.000000414 -0.000001813 -0.000000928 10 6 0.000000598 -0.000000605 0.000000562 11 6 0.000000452 -0.000000172 0.000000550 12 6 0.000000396 0.000000222 0.000000374 13 6 0.000000064 0.000000297 0.000000133 14 6 -0.000000068 0.000000502 0.000000038 15 6 -0.000000391 0.000000680 -0.000000174 16 6 -0.000000087 0.000000286 0.000000020 17 6 -0.000000069 0.000000007 -0.000000084 18 6 -0.000000138 -0.000000194 -0.000000230 19 6 -0.000000517 -0.000001444 -0.000000940 20 6 -0.000000217 -0.000000528 -0.000000392 21 6 -0.000000147 -0.000000754 -0.000000339 22 6 -0.000000162 -0.000001089 -0.000000524 23 6 -0.000000267 -0.000001227 -0.000000630 24 6 -0.000000393 -0.000000990 -0.000000593 25 6 -0.000000328 -0.000000649 -0.000000518 26 6 0.000000046 0.000000537 0.000000165 27 6 -0.000000063 0.000000464 0.000000100 28 6 -0.000000055 0.000000678 0.000000164 29 6 0.000000078 0.000000960 0.000000335 30 6 0.000000162 0.000001042 0.000000502 31 6 0.000000167 0.000000810 0.000000418 32 1 0.000000687 -0.000000777 0.000000405 33 1 0.000000670 0.000000276 0.000000689 34 1 -0.000000119 -0.000000060 -0.000000139 35 1 0.000000023 0.000000721 0.000000215 36 1 -0.000000092 -0.000000050 -0.000000096 37 1 -0.000000056 -0.000000659 -0.000000235 38 1 -0.000000171 -0.000001222 -0.000000529 39 1 -0.000000500 -0.000001068 -0.000000794 40 1 -0.000000376 -0.000000506 -0.000000508 41 1 -0.000000153 0.000000251 -0.000000068 42 1 0.000000071 0.000001128 0.000000392 43 1 0.000000266 0.000001266 0.000000623 44 1 0.000000441 0.000000335 0.000000537 45 1 0.000000328 -0.000000015 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000802 -0.000000217 48 1 -0.000000372 0.000000850 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 0.000000030 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= 1.73D-11 DEPred=-4.64D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.59442910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.997693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938330 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039185 11.819599 5.596144 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365454 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266351 5.347906 9.013794 25 6 0 1.326212 5.922812 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020158 6.779469 10.485422 38 1 0 0.631321 5.743118 11.980528 39 1 0 3.191617 4.950934 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007220 24 C 6.297211 9.317113 9.905925 5.611648 7.147278 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081032 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298286 38 H 6.770949 10.821218 12.678330 7.984232 8.807391 39 H 7.122508 9.756648 9.743981 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625990 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872630 2.462875 5.393382 6.856307 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376909 8.549009 4.252045 3.511258 7.359376 25 C 5.543343 7.742657 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925644 5.438113 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110869 38 H 8.098142 10.329724 5.836087 3.492405 9.136836 39 H 6.639052 8.699307 4.891982 3.494772 7.502346 40 H 5.135279 7.229705 2.524953 5.648040 6.229070 41 H 4.196356 4.568170 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411732 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267939 7.684052 7.631082 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599406 6.872800 25 C 7.406751 5.641330 5.344381 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098449 8.352991 8.558080 8.275880 8.863997 39 H 8.636376 7.297485 6.941205 7.075223 7.214671 40 H 6.860198 5.154812 4.628381 4.613563 4.790870 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060143 8.909864 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930567 8.381542 8.115101 7.353277 6.843812 33 H 9.104170 10.069972 10.132473 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732811 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288428 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014067 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527320 6.827123 6.108541 4.918087 46 H 6.441716 7.429043 7.308100 6.150831 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166474 3.691032 4.104779 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341485 9.146020 10.516535 11.167038 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391366 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896192 6.121849 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385545 9.278821 5.635477 6.817840 38 H 11.045412 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408318 9.508957 5.021410 8.084450 40 H 7.128740 6.481365 7.589254 2.755636 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866319 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090453 7.331087 5.431270 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114511 45 H 4.831146 5.527660 7.345666 6.680134 4.606807 46 H 5.808378 6.877564 8.454208 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191294683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3329 1966. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000069 0.000000407 0.000000064 2 9 0.000000246 0.000000916 0.000000531 3 9 -0.000000161 0.000000604 0.000000039 4 8 -0.000000057 0.000000051 -0.000000110 5 7 0.000000447 -0.000000189 0.000000355 6 7 0.000000494 -0.000000406 0.000000407 7 7 0.000000722 -0.000000352 0.000000682 8 7 -0.000000212 -0.000000005 -0.000000215 9 7 -0.000000501 -0.000001758 -0.000001010 10 6 0.000000648 -0.000000442 0.000000307 11 6 0.000000715 0.000000143 0.000000676 12 6 0.000000277 0.000000100 0.000000373 13 6 0.000000030 0.000000307 0.000000135 14 6 -0.000000123 0.000000533 0.000000081 15 6 -0.000000339 0.000000653 -0.000000137 16 6 0.000000023 0.000000217 -0.000000018 17 6 -0.000000133 -0.000000007 -0.000000048 18 6 -0.000000154 -0.000000156 -0.000000233 19 6 -0.000000180 -0.000001659 -0.000000631 20 6 -0.000000201 -0.000000557 -0.000000278 21 6 -0.000000174 -0.000000697 -0.000000389 22 6 -0.000000291 -0.000001013 -0.000000496 23 6 -0.000000414 -0.000001143 -0.000000718 24 6 -0.000000392 -0.000000987 -0.000000801 25 6 -0.000000344 -0.000000685 -0.000000545 26 6 0.000000062 0.000000538 0.000000272 27 6 -0.000000037 0.000000465 0.000000076 28 6 -0.000000023 0.000000659 0.000000180 29 6 0.000000049 0.000000979 0.000000361 30 6 0.000000201 0.000001036 0.000000438 31 6 0.000000181 0.000000831 0.000000421 32 1 0.000000626 -0.000000805 0.000000374 33 1 0.000000624 0.000000248 0.000000686 34 1 -0.000000092 -0.000000107 -0.000000117 35 1 -0.000000014 0.000000690 0.000000220 36 1 -0.000000048 -0.000000055 -0.000000088 37 1 -0.000000027 -0.000000614 -0.000000239 38 1 -0.000000140 -0.000001199 -0.000000474 39 1 -0.000000473 -0.000001129 -0.000000794 40 1 -0.000000402 -0.000000522 -0.000000527 41 1 -0.000000119 0.000000228 -0.000000064 42 1 0.000000071 0.000001118 0.000000408 43 1 0.000000266 0.000001255 0.000000637 44 1 0.000000438 0.000000357 0.000000498 45 1 0.000000336 -0.000000014 0.000000339 46 1 -0.000000488 0.000000475 -0.000000321 47 1 -0.000000477 0.000000815 -0.000000208 48 1 -0.000000371 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 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= 1.09D-11 DEPred=-6.00D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.68389000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.507207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978180 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819614 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183380 7.277741 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110071 6.365498 10.063858 22 6 0 0.820344 5.789979 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266328 5.347854 9.013786 25 6 0 1.326190 5.922764 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102692 33 1 0 0.819207 12.621161 3.514932 34 1 0 0.904851 7.986687 5.328331 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733575 7.069889 8.959579 37 1 0 -1.020117 6.779552 10.485429 38 1 0 0.631359 5.743194 11.980537 39 1 0 3.191576 4.950845 8.610000 40 1 0 1.514927 5.971662 7.106316 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940703 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485809 6.497247 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424935 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849374 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631351 5.337286 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088569 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733141 10.833264 6.075898 7.048693 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611664 7.147316 25 C 4.981842 7.997379 8.968452 4.473594 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998003 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081063 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363584 6.577993 7.298228 38 H 6.770951 10.821198 12.678310 7.984212 8.807350 39 H 7.122505 9.756670 9.744005 5.799747 7.475707 40 H 4.925969 7.377606 7.958802 3.626031 5.627436 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153627 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543033 8.796571 3.732598 4.832375 7.721764 22 C 7.268847 9.520621 4.877818 3.510173 8.339905 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376956 8.549067 4.252047 3.511258 7.359435 25 C 5.543393 7.742713 2.871082 4.833950 6.659317 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494141 5.080839 6.533951 12.828817 5.644489 29 C 6.186638 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908628 9.115408 4.073361 5.635862 8.110809 38 H 8.098102 10.329678 5.836082 3.492406 9.136793 39 H 6.639127 8.699398 4.891986 3.494772 7.502438 40 H 5.135365 7.229798 2.524960 5.648040 6.229166 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263847 8.282895 14.922185 7.144157 43 H 6.722187 6.106764 7.453147 14.707888 6.988173 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088564 6.954195 4.179702 11.327550 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411702 6.529578 6.146626 6.769436 22 C 9.262757 7.492116 7.596445 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384616 6.840153 6.599873 6.599409 6.872789 25 C 7.406797 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070479 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747416 5.877623 4.951777 5.672069 37 H 8.621498 6.564196 6.821418 6.313048 7.047307 38 H 10.098404 8.352955 8.558059 8.275873 8.864002 39 H 8.636451 7.297524 6.941230 7.075229 7.214657 40 H 6.860279 5.154862 4.628414 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626436 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142002 7.057335 28 C 10.084492 10.992473 10.722787 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930542 8.381524 8.115126 7.353344 6.843876 33 H 9.104137 10.069946 10.132482 9.232147 8.174447 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411515 42 H 11.925688 12.922288 12.749783 11.539437 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014078 44 H 7.097176 8.255972 8.569510 7.792935 6.556467 45 H 5.425949 6.527293 6.827120 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150817 4.920390 47 H 6.779225 7.935569 8.090676 7.125547 5.813447 48 H 7.832420 8.935365 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212612 7.220845 33 H 3.166491 3.691059 4.104807 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516508 11.167011 10.526909 38 H 10.057742 10.632959 12.018655 12.853048 12.391345 39 H 8.148513 8.179882 9.462093 10.598644 10.582430 40 H 5.896222 6.121879 7.460162 8.471815 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117919 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747113 8.548863 5.221554 5.207273 37 H 9.149656 8.385487 9.278757 5.635453 6.817829 38 H 11.045392 9.135746 10.909086 7.025660 8.942893 39 H 9.444215 7.408421 9.509027 5.021433 8.084457 40 H 7.128767 6.481466 7.589328 2.755676 5.630271 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679640 3.643637 2.559924 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331113 5.431303 42 H 11.095783 12.250102 13.924510 11.573574 9.489891 43 H 9.732362 11.175760 13.144302 11.547113 9.237943 44 H 6.033364 7.108786 9.063413 8.308000 6.114553 45 H 4.831133 5.527604 7.345627 6.680171 4.606856 46 H 5.808383 6.877573 8.454214 6.377347 4.041411 47 H 5.372543 6.965289 8.864662 7.544044 5.156744 48 H 6.703196 8.112409 9.924598 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190266417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3053 2483. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000030 0.000000366 0.000000123 2 9 0.000000319 0.000000896 0.000000534 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000074 0.000000011 0.000000003 5 7 0.000000476 0.000000039 0.000000568 6 7 0.000000475 -0.000000491 0.000000260 7 7 0.000000712 -0.000000268 0.000000605 8 7 -0.000000067 -0.000000059 -0.000000109 9 7 -0.000000394 -0.000001826 -0.000000910 10 6 0.000000611 -0.000000503 0.000000499 11 6 0.000000547 -0.000000126 0.000000436 12 6 0.000000388 0.000000213 0.000000349 13 6 0.000000063 0.000000248 0.000000154 14 6 -0.000000055 0.000000465 0.000000037 15 6 -0.000000425 0.000000706 -0.000000178 16 6 -0.000000266 0.000000365 -0.000000031 17 6 -0.000000051 0.000000039 -0.000000131 18 6 -0.000000152 -0.000000246 -0.000000111 19 6 -0.000000542 -0.000001428 -0.000000964 20 6 -0.000000216 -0.000000508 -0.000000460 21 6 -0.000000133 -0.000000768 -0.000000349 22 6 -0.000000179 -0.000001079 -0.000000507 23 6 -0.000000259 -0.000001229 -0.000000647 24 6 -0.000000384 -0.000000994 -0.000000580 25 6 -0.000000355 -0.000000624 -0.000000496 26 6 0.000000064 0.000000536 0.000000136 27 6 -0.000000050 0.000000454 0.000000097 28 6 -0.000000082 0.000000708 0.000000125 29 6 0.000000097 0.000000939 0.000000350 30 6 0.000000157 0.000001037 0.000000531 31 6 0.000000135 0.000000839 0.000000373 32 1 0.000000671 -0.000000795 0.000000418 33 1 0.000000683 0.000000265 0.000000728 34 1 -0.000000129 -0.000000051 -0.000000140 35 1 0.000000050 0.000000728 0.000000226 36 1 -0.000000112 -0.000000047 -0.000000102 37 1 -0.000000054 -0.000000670 -0.000000226 38 1 -0.000000167 -0.000001223 -0.000000534 39 1 -0.000000502 -0.000001069 -0.000000791 40 1 -0.000000361 -0.000000519 -0.000000505 41 1 -0.000000162 0.000000250 -0.000000053 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000269 0.000001267 0.000000619 44 1 0.000000449 0.000000333 0.000000566 45 1 0.000000327 -0.000000013 0.000000303 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000461 0.000000798 -0.000000226 48 1 -0.000000371 0.000000839 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000529 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 0.000000033 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= -3.77D-11 DEPred=-1.51D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.16521545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 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-3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.588014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690773 12.639390 4.570850 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922800 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102702 33 1 0 0.819233 12.621143 3.514914 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950911 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114677 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607633 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807381 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252046 3.511258 7.359392 25 C 5.543357 7.742671 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184424 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707889 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381618 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621546 6.564234 6.821441 6.313056 7.047301 38 H 10.098438 8.352982 8.558075 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060144 8.909871 7.156915 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115108 7.353295 6.843829 33 H 9.104162 10.069966 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817838 38 H 11.045407 9.135777 10.909121 7.025673 8.942899 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128747 6.481392 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431280 42 H 11.095784 12.250123 13.924526 11.573558 9.489873 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033376 7.108827 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112405 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190932694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000014 0.000000399 0.000000060 2 9 0.000000236 0.000000922 0.000000538 3 9 -0.000000174 0.000000606 0.000000051 4 8 -0.000000050 0.000000063 -0.000000129 5 7 0.000000341 -0.000000115 0.000000235 6 7 0.000000622 -0.000000459 0.000000568 7 7 0.000000575 -0.000000421 0.000000654 8 7 -0.000000146 -0.000000026 -0.000000213 9 7 -0.000000433 -0.000001804 -0.000000946 10 6 0.000000637 -0.000000413 0.000000259 11 6 0.000000878 0.000000249 0.000000659 12 6 0.000000240 0.000000022 0.000000353 13 6 0.000000039 0.000000308 0.000000149 14 6 -0.000000112 0.000000522 0.000000094 15 6 -0.000000343 0.000000656 -0.000000134 16 6 -0.000000118 0.000000249 -0.000000051 17 6 -0.000000119 0.000000002 -0.000000089 18 6 -0.000000184 -0.000000173 -0.000000154 19 6 -0.000000467 -0.000001479 -0.000000893 20 6 -0.000000202 -0.000000539 -0.000000321 21 6 -0.000000136 -0.000000726 -0.000000324 22 6 -0.000000140 -0.000001077 -0.000000542 23 6 -0.000000334 -0.000001190 -0.000000644 24 6 -0.000000412 -0.000001006 -0.000000630 25 6 -0.000000284 -0.000000718 -0.000000512 26 6 0.000000066 0.000000533 0.000000291 27 6 -0.000000017 0.000000457 0.000000061 28 6 -0.000000026 0.000000670 0.000000149 29 6 0.000000057 0.000000967 0.000000373 30 6 0.000000208 0.000001036 0.000000428 31 6 0.000000168 0.000000849 0.000000396 32 1 0.000000622 -0.000000815 0.000000384 33 1 0.000000633 0.000000224 0.000000719 34 1 -0.000000093 -0.000000113 -0.000000103 35 1 -0.000000007 0.000000692 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000079 37 1 -0.000000049 -0.000000611 -0.000000242 38 1 -0.000000156 -0.000001193 -0.000000521 39 1 -0.000000510 -0.000001100 -0.000000799 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000120 0.000000225 -0.000000055 42 1 0.000000069 0.000001117 0.000000414 43 1 0.000000268 0.000001254 0.000000640 44 1 0.000000438 0.000000372 0.000000502 45 1 0.000000341 -0.000000013 0.000000355 46 1 -0.000000487 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000371 0.000000875 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 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 0.000000039 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= -2.27D-12 DEPred=-8.59D-12 R= 2.65D-01 Trust test= 2.65D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.64512529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 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0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.000010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488453 7.380320 6.491849 9 7 0 3.765257 4.201913 11.975029 10 6 0 3.039173 11.819618 5.596135 11 6 0 1.470158 12.222812 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378001 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277743 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684186 11.264258 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347849 9.013785 25 6 0 1.326189 5.922760 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875809 6.102687 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020114 6.779556 10.485430 38 1 0 0.631360 5.743197 11.980537 39 1 0 3.191572 4.950838 8.609999 40 1 0 1.514925 5.971657 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 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6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175007 20 C 3.983144 7.641961 9.476518 4.753336 6.055174 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147321 25 C 4.981841 7.997380 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837449 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115881 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678309 7.984211 8.807350 39 H 7.122505 9.756671 9.744007 5.799749 7.475713 40 H 4.925969 7.377608 7.958804 3.626033 5.627442 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186731 11.276870 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962275 0.000000 11 C 2.203732 1.321983 5.672340 11.349286 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370882 1.378628 6.862795 6.549244 19 C 8.252537 10.400556 6.487082 1.163107 9.112925 20 C 5.632516 7.872642 2.462875 5.393381 6.856322 21 C 6.543035 8.796573 3.732598 4.832374 7.721768 22 C 7.268851 9.520625 4.877818 3.510173 8.339909 23 C 7.197323 9.410070 5.090055 2.592275 8.176548 24 C 6.376964 8.549075 4.252047 3.511258 7.359444 25 C 5.543400 7.742720 2.871082 4.833950 6.659326 26 C 4.030768 4.384341 4.428572 11.349543 4.665393 27 C 4.406732 4.500222 5.184423 11.515257 4.793930 28 C 5.494138 5.080837 6.533952 12.828817 5.644486 29 C 6.186636 5.536347 7.209795 13.920857 6.317564 30 C 5.925629 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881691 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665669 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115408 4.073360 5.635861 8.110810 38 H 8.098104 10.329681 5.836082 3.492405 9.136796 39 H 6.639136 8.699409 4.891986 3.494772 7.502449 40 H 5.135373 7.229807 2.524960 5.648040 6.229176 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263843 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707888 6.988170 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386762 8.973217 8.930555 8.920798 9.263585 20 C 7.394476 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384622 6.840155 6.599874 6.599409 6.872788 25 C 7.406803 5.641357 5.344398 5.237347 5.562437 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400232 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621497 6.564194 6.821417 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636459 7.297527 6.941231 7.075228 7.214654 40 H 6.860286 5.154865 4.628416 4.613570 4.790849 41 H 4.034900 3.827191 2.725648 3.862785 3.817919 42 H 5.547686 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769880 7.943548 7.060155 8.909902 7.156932 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887904 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701208 9.609093 9.364006 8.142003 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364856 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930547 8.381530 8.115134 7.353355 6.843886 33 H 9.104137 10.069947 10.132485 9.232152 8.174452 34 H 5.107204 6.002228 5.849499 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277442 10.014079 44 H 7.097175 8.255970 8.569511 7.792936 6.556468 45 H 5.425947 6.527292 6.827120 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125544 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145993 10.516507 11.167010 10.526908 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148514 8.179884 9.462095 10.598645 10.582432 40 H 5.896223 6.121881 7.460164 8.471816 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977361 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548860 5.221554 5.207273 37 H 9.149655 8.385489 9.278755 5.635452 6.817829 38 H 11.045391 9.135751 10.909087 7.025659 8.942893 39 H 9.444216 7.408434 9.509034 5.021435 8.084457 40 H 7.128768 6.481478 7.589334 2.755678 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995261 4.866338 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573576 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108783 9.063412 8.308002 6.114555 45 H 4.831132 5.527602 7.345625 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041408 47 H 5.372544 6.965290 8.864662 7.544041 5.156741 48 H 6.703196 8.112409 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189860217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000001 0.000000373 0.000000132 2 9 0.000000332 0.000000891 0.000000525 3 9 -0.000000120 0.000000588 0.000000021 4 8 -0.000000087 0.000000011 0.000000016 5 7 0.000000521 -0.000000044 0.000000635 6 7 0.000000370 -0.000000400 0.000000133 7 7 0.000000851 -0.000000173 0.000000584 8 7 -0.000000099 -0.000000045 -0.000000123 9 7 -0.000000421 -0.000001809 -0.000000934 10 6 0.000000594 -0.000000587 0.000000557 11 6 0.000000432 -0.000000237 0.000000515 12 6 0.000000450 0.000000257 0.000000359 13 6 0.000000073 0.000000293 0.000000150 14 6 -0.000000063 0.000000472 0.000000032 15 6 -0.000000420 0.000000697 -0.000000182 16 6 -0.000000191 0.000000316 0.000000026 17 6 -0.000000064 0.000000028 -0.000000111 18 6 -0.000000152 -0.000000218 -0.000000193 19 6 -0.000000458 -0.000001480 -0.000000889 20 6 -0.000000219 -0.000000513 -0.000000441 21 6 -0.000000161 -0.000000755 -0.000000347 22 6 -0.000000212 -0.000001064 -0.000000499 23 6 -0.000000258 -0.000001231 -0.000000637 24 6 -0.000000385 -0.000000988 -0.000000628 25 6 -0.000000353 -0.000000621 -0.000000533 26 6 0.000000063 0.000000530 0.000000119 27 6 -0.000000074 0.000000459 0.000000116 28 6 -0.000000071 0.000000691 0.000000150 29 6 0.000000090 0.000000949 0.000000333 30 6 0.000000141 0.000001039 0.000000543 31 6 0.000000147 0.000000823 0.000000400 32 1 0.000000687 -0.000000782 0.000000414 33 1 0.000000662 0.000000293 0.000000685 34 1 -0.000000125 -0.000000051 -0.000000148 35 1 0.000000046 0.000000727 0.000000221 36 1 -0.000000107 -0.000000045 -0.000000102 37 1 -0.000000050 -0.000000671 -0.000000234 38 1 -0.000000171 -0.000001225 -0.000000518 39 1 -0.000000489 -0.000001071 -0.000000796 40 1 -0.000000368 -0.000000514 -0.000000493 41 1 -0.000000165 0.000000255 -0.000000060 42 1 0.000000072 0.000001133 0.000000384 43 1 0.000000267 0.000001270 0.000000616 44 1 0.000000452 0.000000326 0.000000565 45 1 0.000000328 -0.000000008 0.000000275 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000529 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 0.000000036 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= 6.82D-12 DEPred=-1.00D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.42671331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 -0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00001 -0.00001 0.97181 D38 3.08586 -0.00000 0.00000 -0.00001 -0.00001 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.647460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690774 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610008 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192076 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807379 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329710 5.836085 3.492405 9.136822 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135303 7.229729 2.524955 5.648040 6.229096 41 H 4.196353 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144171 43 H 6.722196 6.106773 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596456 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621544 6.564233 6.821440 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154826 4.628390 4.613565 4.790865 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149166 7.886786 32 H 7.930558 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132474 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569513 7.792922 6.556453 45 H 5.425972 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221555 5.207273 37 H 9.149677 8.385527 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065734 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108826 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191306443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000075 0.000000417 0.000000034 2 9 0.000000237 0.000000924 0.000000535 3 9 -0.000000168 0.000000603 0.000000042 4 8 -0.000000081 0.000000065 -0.000000117 5 7 0.000000531 -0.000000058 0.000000260 6 7 0.000000511 -0.000000407 0.000000463 7 7 0.000000590 -0.000000288 0.000000518 8 7 -0.000000212 -0.000000029 -0.000000143 9 7 -0.000000458 -0.000001789 -0.000000970 10 6 0.000000629 -0.000000591 0.000000435 11 6 0.000000688 0.000000127 0.000000686 12 6 0.000000277 0.000000066 0.000000372 13 6 0.000000055 0.000000326 0.000000126 14 6 -0.000000123 0.000000524 0.000000074 15 6 -0.000000330 0.000000654 -0.000000138 16 6 -0.000000032 0.000000241 -0.000000040 17 6 -0.000000072 -0.000000016 -0.000000066 18 6 -0.000000122 -0.000000170 -0.000000218 19 6 -0.000000323 -0.000001569 -0.000000762 20 6 -0.000000217 -0.000000541 -0.000000313 21 6 -0.000000130 -0.000000720 -0.000000380 22 6 -0.000000225 -0.000001045 -0.000000519 23 6 -0.000000397 -0.000001150 -0.000000700 24 6 -0.000000411 -0.000000984 -0.000000735 25 6 -0.000000327 -0.000000703 -0.000000495 26 6 0.000000067 0.000000529 0.000000289 27 6 -0.000000055 0.000000469 0.000000089 28 6 -0.000000016 0.000000656 0.000000168 29 6 0.000000053 0.000000977 0.000000357 30 6 0.000000191 0.000001043 0.000000435 31 6 0.000000206 0.000000816 0.000000422 32 1 0.000000663 -0.000000791 0.000000386 33 1 0.000000673 0.000000224 0.000000730 34 1 -0.000000085 -0.000000108 -0.000000118 35 1 -0.000000014 0.000000687 0.000000223 36 1 -0.000000062 -0.000000061 -0.000000072 37 1 -0.000000051 -0.000000623 -0.000000237 38 1 -0.000000151 -0.000001211 -0.000000503 39 1 -0.000000486 -0.000001100 -0.000000789 40 1 -0.000000393 -0.000000505 -0.000000532 41 1 -0.000000118 0.000000227 -0.000000065 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000636 44 1 0.000000440 0.000000358 0.000000504 45 1 0.000000334 -0.000000009 0.000000338 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000528 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 0.000000025 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= 4.41D-11 DEPred=-9.65D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.93361953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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-3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.615272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222807 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347866 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102690 33 1 0 0.819211 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779529 10.485427 38 1 0 0.631348 5.743172 11.980535 39 1 0 3.191586 4.950867 8.610003 40 1 0 1.514937 5.971683 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212568 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272002 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982084 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075903 7.048704 22 C 6.074299 9.959003 11.629705 6.963134 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905934 5.611660 7.147309 25 C 4.981842 7.997376 8.968449 4.473589 6.123607 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298246 38 H 6.770950 10.821204 12.678316 7.984217 8.807364 39 H 7.122506 9.756664 9.743999 5.799740 7.475694 40 H 4.925970 7.377600 7.958795 3.626020 5.627419 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449571 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186727 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365092 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400550 6.487083 1.163107 9.112918 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410066 5.090055 2.592275 8.176543 24 C 6.376949 8.549058 4.252047 3.511258 7.359426 25 C 5.543384 7.742703 2.871081 4.833950 6.659308 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317567 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908648 9.115429 4.073363 5.635861 8.110831 38 H 8.098118 10.329696 5.836083 3.492406 9.136812 39 H 6.639112 8.699380 4.891985 3.494772 7.502420 40 H 5.135346 7.229778 2.524958 5.648040 6.229145 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930556 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384608 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877623 4.951777 5.672068 37 H 8.621518 6.564210 6.821427 6.313051 7.047305 38 H 10.098420 8.352965 8.558065 8.275875 8.864000 39 H 8.636436 7.297514 6.941223 7.075227 7.214659 40 H 6.860260 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909894 7.156929 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886792 32 H 7.930556 8.381537 8.115128 7.353335 6.843866 33 H 9.104148 10.069956 10.132483 9.232139 8.174439 34 H 5.107208 6.002232 5.849499 4.732822 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097184 8.255978 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108556 4.918105 46 H 6.441717 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125549 5.813450 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179876 9.462087 10.598638 10.582424 40 H 5.896214 6.121871 7.460154 8.471808 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747116 8.548866 5.221554 5.207273 37 H 9.149665 8.385509 9.278775 5.635460 6.817832 38 H 11.045398 9.135766 10.909101 7.025665 8.942895 39 H 9.444209 7.408402 9.509012 5.021427 8.084454 40 H 7.128760 6.481445 7.589311 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331106 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114541 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041416 47 H 5.372541 6.965282 8.864656 7.544049 5.156752 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190067680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000030 0.000000384 0.000000107 2 9 0.000000303 0.000000898 0.000000548 3 9 -0.000000141 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000010 5 7 0.000000476 -0.000000067 0.000000526 6 7 0.000000448 -0.000000400 0.000000236 7 7 0.000000771 -0.000000227 0.000000583 8 7 -0.000000146 -0.000000039 -0.000000129 9 7 -0.000000469 -0.000001780 -0.000000977 10 6 0.000000602 -0.000000562 0.000000514 11 6 0.000000574 -0.000000113 0.000000564 12 6 0.000000370 0.000000177 0.000000363 13 6 0.000000068 0.000000299 0.000000144 14 6 -0.000000071 0.000000503 0.000000045 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000106 0.000000287 0.000000012 17 6 -0.000000075 0.000000002 -0.000000080 18 6 -0.000000145 -0.000000191 -0.000000219 19 6 -0.000000264 -0.000001599 -0.000000713 20 6 -0.000000218 -0.000000528 -0.000000384 21 6 -0.000000158 -0.000000744 -0.000000391 22 6 -0.000000303 -0.000001027 -0.000000477 23 6 -0.000000361 -0.000001170 -0.000000709 24 6 -0.000000373 -0.000000977 -0.000000753 25 6 -0.000000374 -0.000000625 -0.000000520 26 6 0.000000037 0.000000539 0.000000176 27 6 -0.000000048 0.000000461 0.000000086 28 6 -0.000000053 0.000000681 0.000000153 29 6 0.000000078 0.000000957 0.000000343 30 6 0.000000169 0.000001039 0.000000495 31 6 0.000000161 0.000000821 0.000000405 32 1 0.000000666 -0.000000783 0.000000398 33 1 0.000000653 0.000000272 0.000000683 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000723 0.000000215 36 1 -0.000000089 -0.000000047 -0.000000102 37 1 -0.000000044 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000369 -0.000000508 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001265 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000296 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 Search for a local minimum. Step number 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= -4.50D-11 DEPred=-3.62D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.68395021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -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=-6.842273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690778 12.639386 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039183 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365457 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276176 10.391302 24 6 0 2.266350 5.347901 9.013793 25 6 0 1.326210 5.922809 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875789 6.102704 33 1 0 0.819239 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610910 2.849370 0.000000 6 N 5.931010 5.191591 6.206966 3.088519 1.350426 7 N 7.631361 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212569 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422632 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075913 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317114 9.905926 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377583 7.958777 3.625993 5.627369 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153642 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723602 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276841 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039323 2.306679 7.760711 7.344406 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376913 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665633 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115469 4.073368 5.635860 8.110866 38 H 8.098140 10.329722 5.836086 3.492406 9.136834 39 H 6.639059 8.699315 4.891982 3.494773 7.502354 40 H 5.135287 7.229712 2.524953 5.648040 6.229078 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106773 7.453148 14.707888 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640982 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267940 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344383 5.237344 5.562449 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621558 6.564244 6.821446 6.313057 7.047300 38 H 10.098446 8.352989 8.558078 8.275879 8.863997 39 H 8.636382 7.297488 6.941207 7.075224 7.214670 40 H 6.860204 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060144 8.909868 7.156914 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930566 8.381542 8.115105 7.353284 6.843818 33 H 9.104168 10.069970 10.132474 9.232109 8.174409 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255996 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166475 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391364 39 H 8.148490 8.179860 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385542 9.278817 5.635475 6.817839 38 H 11.045411 9.135787 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755639 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995286 4.866319 6.933456 6.065734 43 H 2.136404 8.009666 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573553 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114514 45 H 4.831144 5.527656 7.345663 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190962278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2750 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000076 0.000000409 0.000000050 2 9 0.000000246 0.000000918 0.000000532 3 9 -0.000000160 0.000000602 0.000000036 4 8 -0.000000067 0.000000058 -0.000000115 5 7 0.000000475 -0.000000149 0.000000323 6 7 0.000000503 -0.000000387 0.000000409 7 7 0.000000694 -0.000000324 0.000000628 8 7 -0.000000217 -0.000000001 -0.000000213 9 7 -0.000000471 -0.000001778 -0.000000982 10 6 0.000000637 -0.000000513 0.000000373 11 6 0.000000683 0.000000120 0.000000681 12 6 0.000000285 0.000000098 0.000000379 13 6 0.000000041 0.000000321 0.000000134 14 6 -0.000000129 0.000000530 0.000000082 15 6 -0.000000331 0.000000649 -0.000000139 16 6 0.000000025 0.000000223 -0.000000013 17 6 -0.000000130 -0.000000006 -0.000000052 18 6 -0.000000149 -0.000000155 -0.000000248 19 6 -0.000000393 -0.000001528 -0.000000824 20 6 -0.000000195 -0.000000558 -0.000000280 21 6 -0.000000143 -0.000000720 -0.000000355 22 6 -0.000000151 -0.000001081 -0.000000538 23 6 -0.000000370 -0.000001167 -0.000000677 24 6 -0.000000405 -0.000000996 -0.000000647 25 6 -0.000000303 -0.000000708 -0.000000515 26 6 0.000000060 0.000000539 0.000000271 27 6 -0.000000053 0.000000469 0.000000088 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000046 0.000000982 0.000000355 30 6 0.000000193 0.000001040 0.000000440 31 6 0.000000201 0.000000816 0.000000431 32 1 0.000000642 -0.000000798 0.000000379 33 1 0.000000634 0.000000242 0.000000690 34 1 -0.000000091 -0.000000106 -0.000000117 35 1 -0.000000015 0.000000687 0.000000221 36 1 -0.000000054 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000153 -0.000001205 -0.000000508 39 1 -0.000000495 -0.000001100 -0.000000792 40 1 -0.000000398 -0.000000506 -0.000000537 41 1 -0.000000119 0.000000229 -0.000000067 42 1 0.000000071 0.000001117 0.000000405 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000498 45 1 0.000000339 -0.000000010 0.000000329 46 1 -0.000000493 0.000000476 -0.000000323 47 1 -0.000000480 0.000000813 -0.000000206 48 1 -0.000000372 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000024 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.09D-11 DEPred=-6.84D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.16774781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14128 D30 0.92354 -0.00000 0.00000 0.00000 0.00000 0.92354 D31 3.03864 0.00000 0.00000 0.00000 0.00000 3.03865 D32 -1.13049 0.00000 0.00000 0.00000 0.00000 -1.13049 D33 3.05285 -0.00000 0.00000 0.00000 0.00000 3.05286 D34 -1.11523 -0.00000 0.00000 0.00000 0.00000 -1.11523 D35 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D36 -1.14330 -0.00000 0.00000 0.00000 0.00000 -1.14329 D37 0.97181 0.00000 0.00000 0.00000 0.00000 0.97181 D38 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D39 -1.05583 0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 -0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.651088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092799 6 7 0 2.119618 10.938333 5.949378 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596137 11 6 0 1.470169 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102692 33 1 0 0.819217 12.621154 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631344 5.743163 11.980533 39 1 0 3.191591 4.950879 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634457 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029092 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928161 6.837457 4.794720 3.124972 33 H 6.782690 3.424323 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743927 11.363594 6.578004 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627409 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449572 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252530 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376941 8.549048 4.252046 3.511258 7.359416 25 C 5.543377 7.742694 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644491 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925634 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897803 8.927703 3.350617 7.717064 8.197397 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639101 8.699367 4.891984 3.494772 7.502406 40 H 5.135334 7.229765 2.524957 5.648040 6.229131 41 H 4.196345 4.568178 4.926723 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973217 8.930555 8.920799 9.263588 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406782 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636425 7.297509 6.941220 7.075226 7.214662 40 H 6.860249 5.154842 4.628401 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909888 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142269 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134184 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115122 7.353324 6.843855 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425961 6.527304 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822522 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449299 7.212617 7.220848 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341467 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462084 10.598635 10.582421 40 H 5.896210 6.121867 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548869 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408386 9.509002 5.021424 8.084454 40 H 7.128756 6.481430 7.589301 2.755660 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559923 45 H 4.108171 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108806 9.063428 8.307986 6.114535 45 H 4.831138 5.527626 7.345642 6.680156 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190278342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2949 2785. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000040 0.000000388 0.000000101 2 9 0.000000311 0.000000896 0.000000540 3 9 -0.000000133 0.000000594 0.000000025 4 8 -0.000000084 0.000000013 -0.000000002 5 7 0.000000572 -0.000000055 0.000000578 6 7 0.000000373 -0.000000392 0.000000166 7 7 0.000000813 -0.000000178 0.000000562 8 7 -0.000000157 -0.000000036 -0.000000123 9 7 -0.000000414 -0.000001814 -0.000000928 10 6 0.000000598 -0.000000603 0.000000559 11 6 0.000000454 -0.000000176 0.000000551 12 6 0.000000399 0.000000223 0.000000373 13 6 0.000000064 0.000000297 0.000000132 14 6 -0.000000069 0.000000501 0.000000039 15 6 -0.000000392 0.000000682 -0.000000173 16 6 -0.000000094 0.000000286 0.000000018 17 6 -0.000000070 0.000000008 -0.000000084 18 6 -0.000000139 -0.000000195 -0.000000228 19 6 -0.000000516 -0.000001445 -0.000000939 20 6 -0.000000217 -0.000000527 -0.000000394 21 6 -0.000000148 -0.000000754 -0.000000338 22 6 -0.000000163 -0.000001088 -0.000000523 23 6 -0.000000267 -0.000001227 -0.000000629 24 6 -0.000000393 -0.000000990 -0.000000594 25 6 -0.000000329 -0.000000648 -0.000000519 26 6 0.000000047 0.000000536 0.000000163 27 6 -0.000000065 0.000000464 0.000000102 28 6 -0.000000055 0.000000678 0.000000163 29 6 0.000000079 0.000000960 0.000000334 30 6 0.000000160 0.000001042 0.000000505 31 6 0.000000166 0.000000810 0.000000418 32 1 0.000000686 -0.000000777 0.000000405 33 1 0.000000669 0.000000277 0.000000689 34 1 -0.000000118 -0.000000060 -0.000000139 35 1 0.000000024 0.000000721 0.000000216 36 1 -0.000000093 -0.000000050 -0.000000095 37 1 -0.000000056 -0.000000659 -0.000000235 38 1 -0.000000171 -0.000001222 -0.000000529 39 1 -0.000000500 -0.000001068 -0.000000794 40 1 -0.000000376 -0.000000506 -0.000000508 41 1 -0.000000154 0.000000251 -0.000000068 42 1 0.000000071 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000335 0.000000539 45 1 0.000000328 -0.000000014 0.000000286 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000471 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000030 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= -1.05D-11 DEPred=-4.65D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.56932104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.935835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367110 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365454 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266352 5.347906 9.013794 25 6 0 1.326212 5.922813 8.172841 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069882 8.959578 37 1 0 -1.020158 6.779469 10.485422 38 1 0 0.631321 5.743118 11.980528 39 1 0 3.191617 4.950935 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832311 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317113 9.905925 5.611648 7.147277 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837475 4.794719 3.124972 33 H 6.782703 3.424331 5.081032 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298286 38 H 6.770949 10.821218 12.678331 7.984232 8.807391 39 H 7.122508 9.756648 9.743981 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625990 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494993 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627843 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359375 25 C 5.543343 7.742656 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644503 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110869 38 H 8.098142 10.329724 5.836087 3.492405 9.136836 39 H 6.639052 8.699306 4.891982 3.494772 7.502345 40 H 5.135279 7.229704 2.524953 5.648040 6.229069 41 H 4.196356 4.568170 4.926723 10.706384 4.597912 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411732 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599406 6.872800 25 C 7.406751 5.641330 5.344381 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098449 8.352991 8.558080 8.275880 8.863997 39 H 8.636375 7.297485 6.941205 7.075223 7.214671 40 H 6.860197 5.154811 4.628381 4.613563 4.790870 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142281 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115100 7.353277 6.843811 33 H 9.104170 10.069971 10.132472 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732811 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288428 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014066 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527320 6.827123 6.108540 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166474 3.691032 4.104779 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341485 9.146020 10.516535 11.167038 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391366 39 H 8.148489 8.179858 9.462069 10.598621 10.582408 40 H 5.896192 6.121848 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958383 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385545 9.278821 5.635477 6.817840 38 H 11.045412 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408317 9.508957 5.021409 8.084450 40 H 7.128740 6.481364 7.589254 2.755635 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866319 6.933456 6.065734 43 H 2.136404 8.009668 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090453 7.331087 5.431270 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175788 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114510 45 H 4.831146 5.527660 7.345666 6.680134 4.606806 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191313237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3463 3388. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000067 0.000000407 0.000000066 2 9 0.000000246 0.000000916 0.000000531 3 9 -0.000000162 0.000000604 0.000000040 4 8 -0.000000057 0.000000052 -0.000000110 5 7 0.000000443 -0.000000186 0.000000354 6 7 0.000000499 -0.000000410 0.000000413 7 7 0.000000717 -0.000000357 0.000000685 8 7 -0.000000206 -0.000000008 -0.000000213 9 7 -0.000000499 -0.000001760 -0.000001008 10 6 0.000000648 -0.000000438 0.000000303 11 6 0.000000719 0.000000148 0.000000671 12 6 0.000000278 0.000000099 0.000000371 13 6 0.000000032 0.000000306 0.000000138 14 6 -0.000000124 0.000000530 0.000000081 15 6 -0.000000340 0.000000654 -0.000000138 16 6 0.000000015 0.000000222 -0.000000019 17 6 -0.000000131 -0.000000005 -0.000000050 18 6 -0.000000157 -0.000000158 -0.000000229 19 6 -0.000000186 -0.000001656 -0.000000636 20 6 -0.000000201 -0.000000556 -0.000000281 21 6 -0.000000173 -0.000000697 -0.000000389 22 6 -0.000000290 -0.000001014 -0.000000496 23 6 -0.000000412 -0.000001145 -0.000000716 24 6 -0.000000392 -0.000000987 -0.000000798 25 6 -0.000000344 -0.000000684 -0.000000544 26 6 0.000000063 0.000000538 0.000000271 27 6 -0.000000035 0.000000464 0.000000074 28 6 -0.000000024 0.000000661 0.000000178 29 6 0.000000050 0.000000977 0.000000362 30 6 0.000000201 0.000001036 0.000000438 31 6 0.000000179 0.000000833 0.000000418 32 1 0.000000625 -0.000000806 0.000000374 33 1 0.000000624 0.000000248 0.000000688 34 1 -0.000000093 -0.000000106 -0.000000118 35 1 -0.000000014 0.000000691 0.000000220 36 1 -0.000000048 -0.000000055 -0.000000089 37 1 -0.000000027 -0.000000614 -0.000000239 38 1 -0.000000140 -0.000001198 -0.000000475 39 1 -0.000000473 -0.000001129 -0.000000794 40 1 -0.000000401 -0.000000522 -0.000000527 41 1 -0.000000119 0.000000228 -0.000000063 42 1 0.000000071 0.000001118 0.000000408 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000439 0.000000357 0.000000499 45 1 0.000000336 -0.000000014 0.000000340 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000477 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000529 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 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= 2.77D-11 DEPred=-5.94D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.65857975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.501373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110071 6.365497 10.063858 22 6 0 0.820344 5.789978 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266328 5.347854 9.013786 25 6 0 1.326190 5.922764 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102691 33 1 0 0.819207 12.621161 3.514932 34 1 0 0.904851 7.986687 5.328331 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733575 7.069889 8.959579 37 1 0 -1.020117 6.779551 10.485429 38 1 0 0.631358 5.743194 11.980537 39 1 0 3.191576 4.950846 8.610000 40 1 0 1.514927 5.971662 7.106317 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485809 6.497247 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424935 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849374 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337286 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817867 1.345972 12 C 4.088569 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733141 10.833264 6.075898 7.048694 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611664 7.147316 25 C 4.981842 7.997379 8.968452 4.473594 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081064 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298228 38 H 6.770951 10.821198 12.678311 7.984212 8.807350 39 H 7.122505 9.756669 9.744005 5.799747 7.475706 40 H 4.925969 7.377606 7.958802 3.626031 5.627435 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449571 44 H 4.153627 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543033 8.796571 3.732598 4.832375 7.721765 22 C 7.268848 9.520622 4.877818 3.510173 8.339905 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376956 8.549067 4.252047 3.511258 7.359435 25 C 5.543393 7.742712 2.871082 4.833950 6.659317 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494140 5.080839 6.533952 12.828817 5.644488 29 C 6.186638 5.536350 7.209795 13.920857 6.317567 30 C 5.925631 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908629 9.115408 4.073361 5.635862 8.110810 38 H 8.098103 10.329679 5.836082 3.492406 9.136794 39 H 6.639127 8.699398 4.891986 3.494772 7.502437 40 H 5.135364 7.229798 2.524960 5.648040 6.229165 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263846 8.282895 14.922185 7.144157 43 H 6.722187 6.106764 7.453147 14.707888 6.988173 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088564 6.954196 4.179703 11.327550 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411702 6.529578 6.146626 6.769436 22 C 9.262757 7.492116 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384616 6.840152 6.599872 6.599409 6.872790 25 C 7.406797 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747416 5.877623 4.951777 5.672069 37 H 8.621498 6.564196 6.821418 6.313048 7.047307 38 H 10.098404 8.352955 8.558059 8.275873 8.864002 39 H 8.636451 7.297524 6.941229 7.075229 7.214657 40 H 6.860278 5.154861 4.628413 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301372 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142002 7.057335 28 C 10.084492 10.992474 10.722788 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381388 30 C 10.332886 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930543 8.381525 8.115126 7.353344 6.843876 33 H 9.104137 10.069946 10.132482 9.232147 8.174447 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411515 42 H 11.925688 12.922288 12.749783 11.539437 10.419771 43 H 11.064786 12.224683 12.326939 11.277441 10.014078 44 H 7.097176 8.255972 8.569510 7.792935 6.556467 45 H 5.425949 6.527293 6.827120 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150818 4.920390 47 H 6.779225 7.935569 8.090676 7.125547 5.813447 48 H 7.832420 8.935366 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449295 7.212612 7.220845 33 H 3.166491 3.691059 4.104807 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516508 11.167011 10.526909 38 H 10.057742 10.632959 12.018655 12.853049 12.391345 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896221 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117919 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149656 8.385488 9.278757 5.635453 6.817829 38 H 11.045392 9.135747 10.909087 7.025660 8.942893 39 H 9.444215 7.408420 9.509027 5.021433 8.084457 40 H 7.128766 6.481466 7.589328 2.755675 5.630271 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995265 4.866339 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090434 7.331113 5.431303 42 H 11.095783 12.250103 13.924510 11.573574 9.489891 43 H 9.732362 11.175760 13.144303 11.547112 9.237943 44 H 6.033364 7.108786 9.063414 8.307999 6.114552 45 H 4.831134 5.527604 7.345627 6.680171 4.606856 46 H 5.808383 6.877573 8.454214 6.377348 4.041411 47 H 5.372543 6.965289 8.864662 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087621 5.702771 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190218054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000367 0.000000123 2 9 0.000000319 0.000000895 0.000000534 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000075 0.000000011 0.000000002 5 7 0.000000475 0.000000040 0.000000568 6 7 0.000000473 -0.000000489 0.000000258 7 7 0.000000713 -0.000000266 0.000000603 8 7 -0.000000067 -0.000000059 -0.000000108 9 7 -0.000000394 -0.000001826 -0.000000910 10 6 0.000000612 -0.000000505 0.000000500 11 6 0.000000545 -0.000000129 0.000000437 12 6 0.000000389 0.000000213 0.000000348 13 6 0.000000063 0.000000249 0.000000153 14 6 -0.000000055 0.000000465 0.000000037 15 6 -0.000000426 0.000000706 -0.000000177 16 6 -0.000000269 0.000000363 -0.000000032 17 6 -0.000000050 0.000000039 -0.000000131 18 6 -0.000000151 -0.000000246 -0.000000111 19 6 -0.000000540 -0.000001430 -0.000000962 20 6 -0.000000216 -0.000000508 -0.000000461 21 6 -0.000000133 -0.000000768 -0.000000349 22 6 -0.000000181 -0.000001078 -0.000000506 23 6 -0.000000260 -0.000001229 -0.000000647 24 6 -0.000000384 -0.000000994 -0.000000582 25 6 -0.000000356 -0.000000623 -0.000000496 26 6 0.000000064 0.000000536 0.000000136 27 6 -0.000000051 0.000000454 0.000000098 28 6 -0.000000082 0.000000707 0.000000125 29 6 0.000000097 0.000000939 0.000000349 30 6 0.000000156 0.000001037 0.000000532 31 6 0.000000135 0.000000838 0.000000374 32 1 0.000000671 -0.000000795 0.000000419 33 1 0.000000683 0.000000265 0.000000728 34 1 -0.000000128 -0.000000052 -0.000000139 35 1 0.000000050 0.000000728 0.000000226 36 1 -0.000000113 -0.000000047 -0.000000101 37 1 -0.000000054 -0.000000670 -0.000000226 38 1 -0.000000167 -0.000001223 -0.000000534 39 1 -0.000000502 -0.000001069 -0.000000791 40 1 -0.000000360 -0.000000520 -0.000000505 41 1 -0.000000162 0.000000250 -0.000000053 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000269 0.000001267 0.000000618 44 1 0.000000449 0.000000334 0.000000566 45 1 0.000000327 -0.000000013 0.000000302 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000461 0.000000798 -0.000000226 48 1 -0.000000371 0.000000839 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000529 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 0.000000033 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= -2.82D-11 DEPred=-1.50D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.14290021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.524150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922800 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102703 33 1 0 0.819233 12.621143 3.514914 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950911 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807381 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627382 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639072 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381618 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384581 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621546 6.564235 6.821441 6.313056 7.047301 38 H 10.098438 8.352982 8.558075 8.275878 8.863998 39 H 8.636395 7.297495 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628389 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060144 8.909871 7.156915 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134179 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115107 7.353295 6.843829 33 H 9.104162 10.069966 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732815 3.539548 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925700 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817838 38 H 11.045407 9.135777 10.909121 7.025673 8.942899 39 H 9.444198 7.408345 9.508975 5.021416 8.084452 40 H 7.128747 6.481391 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431279 42 H 11.095784 12.250123 13.924526 11.573558 9.489873 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033376 7.108827 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190937352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1443 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2881 821. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000399 0.000000062 2 9 0.000000236 0.000000922 0.000000538 3 9 -0.000000174 0.000000606 0.000000051 4 8 -0.000000051 0.000000063 -0.000000127 5 7 0.000000343 -0.000000117 0.000000239 6 7 0.000000619 -0.000000458 0.000000565 7 7 0.000000579 -0.000000419 0.000000654 8 7 -0.000000145 -0.000000026 -0.000000213 9 7 -0.000000432 -0.000001804 -0.000000946 10 6 0.000000636 -0.000000414 0.000000260 11 6 0.000000874 0.000000246 0.000000659 12 6 0.000000243 0.000000024 0.000000353 13 6 0.000000040 0.000000307 0.000000150 14 6 -0.000000112 0.000000520 0.000000094 15 6 -0.000000343 0.000000656 -0.000000134 16 6 -0.000000117 0.000000250 -0.000000050 17 6 -0.000000120 0.000000002 -0.000000089 18 6 -0.000000185 -0.000000172 -0.000000155 19 6 -0.000000473 -0.000001476 -0.000000899 20 6 -0.000000202 -0.000000539 -0.000000321 21 6 -0.000000136 -0.000000726 -0.000000323 22 6 -0.000000136 -0.000001079 -0.000000543 23 6 -0.000000332 -0.000001192 -0.000000642 24 6 -0.000000412 -0.000001006 -0.000000625 25 6 -0.000000283 -0.000000718 -0.000000513 26 6 0.000000066 0.000000533 0.000000289 27 6 -0.000000017 0.000000457 0.000000061 28 6 -0.000000027 0.000000671 0.000000149 29 6 0.000000057 0.000000966 0.000000374 30 6 0.000000208 0.000001036 0.000000429 31 6 0.000000168 0.000000850 0.000000395 32 1 0.000000622 -0.000000815 0.000000384 33 1 0.000000633 0.000000225 0.000000718 34 1 -0.000000094 -0.000000113 -0.000000104 35 1 -0.000000007 0.000000692 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000080 37 1 -0.000000049 -0.000000611 -0.000000243 38 1 -0.000000156 -0.000001193 -0.000000522 39 1 -0.000000511 -0.000001100 -0.000000799 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000120 0.000000226 -0.000000055 42 1 0.000000069 0.000001117 0.000000414 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000438 0.000000371 0.000000503 45 1 0.000000341 -0.000000012 0.000000354 46 1 -0.000000487 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000371 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 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= 7.69D-11 DEPred=-8.52D-12 R=-9.02D+00 Trust test=-9.02D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.65338995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 -0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 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-3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 -0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.007586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488453 7.380320 6.491849 9 7 0 3.765257 4.201913 11.975029 10 6 0 3.039173 11.819618 5.596135 11 6 0 1.470158 12.222812 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378001 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684186 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347849 9.013786 25 6 0 1.326189 5.922760 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875808 6.102687 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020114 6.779556 10.485430 38 1 0 0.631360 5.743197 11.980538 39 1 0 3.191572 4.950838 8.609999 40 1 0 1.514925 5.971657 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 -0.940704 11.088941 4.832317 45 1 0 -0.255088 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369380 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889963 5.610905 2.849375 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507069 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016921 10.175153 10 C 7.212566 5.853087 6.192061 4.070753 2.082826 11 C 6.597604 4.029089 5.272005 3.817868 1.345972 12 C 4.088567 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175007 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147321 25 C 4.981841 7.997380 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837449 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115881 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678309 7.984211 8.807350 39 H 7.122505 9.756671 9.744007 5.799749 7.475713 40 H 4.925969 7.377608 7.958804 3.626033 5.627442 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186731 11.276870 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962275 0.000000 11 C 2.203732 1.321983 5.672340 11.349286 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370882 1.378628 6.862795 6.549244 19 C 8.252537 10.400556 6.487082 1.163107 9.112924 20 C 5.632516 7.872642 2.462875 5.393381 6.856322 21 C 6.543035 8.796573 3.732598 4.832374 7.721768 22 C 7.268851 9.520625 4.877818 3.510173 8.339909 23 C 7.197323 9.410070 5.090055 2.592275 8.176548 24 C 6.376964 8.549075 4.252047 3.511258 7.359444 25 C 5.543400 7.742720 2.871082 4.833950 6.659326 26 C 4.030768 4.384341 4.428572 11.349543 4.665393 27 C 4.406732 4.500222 5.184423 11.515257 4.793930 28 C 5.494138 5.080837 6.533952 12.828817 5.644486 29 C 6.186636 5.536347 7.209795 13.920857 6.317563 30 C 5.925629 5.438103 6.691542 13.794184 6.220027 31 C 4.916577 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665669 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115408 4.073360 5.635861 8.110810 38 H 8.098104 10.329681 5.836082 3.492405 9.136796 39 H 6.639136 8.699409 4.891986 3.494772 7.502449 40 H 5.135373 7.229807 2.524960 5.648040 6.229176 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263843 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707888 6.988170 44 H 3.261298 3.957244 4.088086 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386762 8.973217 8.930555 8.920798 9.263585 20 C 7.394476 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411701 6.529578 6.146626 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384622 6.840155 6.599874 6.599409 6.872788 25 C 7.406803 5.641357 5.344398 5.237347 5.562437 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922525 34 H 4.400232 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621497 6.564194 6.821417 6.313048 7.047307 38 H 10.098405 8.352953 8.558058 8.275873 8.864002 39 H 8.636459 7.297527 6.941231 7.075228 7.214654 40 H 6.860286 5.154865 4.628416 4.613570 4.790849 41 H 4.034900 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769880 7.943548 7.060155 8.909902 7.156932 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701208 9.609093 9.364006 8.142003 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364856 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930546 8.381530 8.115134 7.353355 6.843885 33 H 9.104137 10.069947 10.132485 9.232152 8.174452 34 H 5.107204 6.002228 5.849499 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277442 10.014079 44 H 7.097174 8.255970 8.569510 7.792936 6.556468 45 H 5.425947 6.527292 6.827120 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125544 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145993 10.516507 11.167010 10.526908 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148514 8.179884 9.462095 10.598645 10.582432 40 H 5.896223 6.121881 7.460164 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977361 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747116 8.548860 5.221554 5.207273 37 H 9.149655 8.385489 9.278755 5.635452 6.817829 38 H 11.045391 9.135751 10.909086 7.025659 8.942893 39 H 9.444216 7.408434 9.509034 5.021435 8.084457 40 H 7.128768 6.481478 7.589334 2.755678 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995261 4.866338 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573576 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108783 9.063411 8.308002 6.114555 45 H 4.831132 5.527602 7.345625 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041408 47 H 5.372544 6.965290 8.864662 7.544041 5.156741 48 H 6.703196 8.112409 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189863728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000000 0.000000373 0.000000130 2 9 0.000000332 0.000000892 0.000000526 3 9 -0.000000120 0.000000588 0.000000021 4 8 -0.000000088 0.000000011 0.000000015 5 7 0.000000523 -0.000000040 0.000000634 6 7 0.000000370 -0.000000401 0.000000134 7 7 0.000000848 -0.000000173 0.000000581 8 7 -0.000000099 -0.000000046 -0.000000121 9 7 -0.000000420 -0.000001809 -0.000000933 10 6 0.000000595 -0.000000589 0.000000560 11 6 0.000000431 -0.000000238 0.000000513 12 6 0.000000450 0.000000257 0.000000359 13 6 0.000000073 0.000000293 0.000000149 14 6 -0.000000062 0.000000472 0.000000032 15 6 -0.000000420 0.000000697 -0.000000182 16 6 -0.000000195 0.000000317 0.000000024 17 6 -0.000000061 0.000000028 -0.000000112 18 6 -0.000000149 -0.000000219 -0.000000190 19 6 -0.000000455 -0.000001482 -0.000000886 20 6 -0.000000219 -0.000000512 -0.000000442 21 6 -0.000000161 -0.000000755 -0.000000349 22 6 -0.000000217 -0.000001062 -0.000000497 23 6 -0.000000259 -0.000001230 -0.000000638 24 6 -0.000000385 -0.000000988 -0.000000633 25 6 -0.000000354 -0.000000620 -0.000000532 26 6 0.000000063 0.000000529 0.000000119 27 6 -0.000000075 0.000000459 0.000000117 28 6 -0.000000071 0.000000691 0.000000150 29 6 0.000000090 0.000000948 0.000000333 30 6 0.000000141 0.000001040 0.000000543 31 6 0.000000148 0.000000822 0.000000400 32 1 0.000000688 -0.000000782 0.000000414 33 1 0.000000664 0.000000293 0.000000687 34 1 -0.000000124 -0.000000051 -0.000000148 35 1 0.000000046 0.000000726 0.000000221 36 1 -0.000000108 -0.000000045 -0.000000101 37 1 -0.000000050 -0.000000671 -0.000000234 38 1 -0.000000171 -0.000001225 -0.000000518 39 1 -0.000000489 -0.000001071 -0.000000795 40 1 -0.000000368 -0.000000514 -0.000000493 41 1 -0.000000165 0.000000255 -0.000000060 42 1 0.000000072 0.000001133 0.000000384 43 1 0.000000267 0.000001270 0.000000616 44 1 0.000000453 0.000000326 0.000000566 45 1 0.000000328 -0.000000008 0.000000275 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000529 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 0.000000036 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= -5.23D-11 DEPred=-1.01D-11 R= 5.19D+00 Trust test= 5.19D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.43685873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.706763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690774 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789949 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192076 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578013 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807379 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549023 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115454 4.073366 5.635860 8.110851 38 H 8.098129 10.329710 5.836085 3.492405 9.136822 39 H 6.639073 8.699330 4.891983 3.494772 7.502370 40 H 5.135303 7.229729 2.524955 5.648040 6.229095 41 H 4.196353 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144171 43 H 6.722196 6.106773 7.453148 14.707888 6.988185 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596456 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621544 6.564233 6.821440 6.313056 7.047302 38 H 10.098436 8.352981 8.558074 8.275878 8.863998 39 H 8.636395 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154826 4.628390 4.613565 4.790865 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301361 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149166 7.886786 32 H 7.930557 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132474 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569513 7.792922 6.556453 45 H 5.425972 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548877 5.221555 5.207273 37 H 9.149677 8.385527 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128748 6.481392 7.589273 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065734 43 H 2.136404 8.009665 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108826 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191311885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3256 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2637 493. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000074 0.000000416 0.000000035 2 9 0.000000236 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000042 4 8 -0.000000080 0.000000066 -0.000000117 5 7 0.000000526 -0.000000060 0.000000259 6 7 0.000000515 -0.000000408 0.000000466 7 7 0.000000588 -0.000000291 0.000000520 8 7 -0.000000210 -0.000000030 -0.000000145 9 7 -0.000000458 -0.000001788 -0.000000970 10 6 0.000000628 -0.000000587 0.000000431 11 6 0.000000694 0.000000131 0.000000686 12 6 0.000000277 0.000000064 0.000000372 13 6 0.000000055 0.000000325 0.000000128 14 6 -0.000000124 0.000000523 0.000000074 15 6 -0.000000330 0.000000654 -0.000000138 16 6 -0.000000034 0.000000242 -0.000000040 17 6 -0.000000073 -0.000000016 -0.000000066 18 6 -0.000000125 -0.000000169 -0.000000217 19 6 -0.000000325 -0.000001568 -0.000000764 20 6 -0.000000217 -0.000000541 -0.000000313 21 6 -0.000000130 -0.000000720 -0.000000379 22 6 -0.000000222 -0.000001046 -0.000000520 23 6 -0.000000397 -0.000001151 -0.000000699 24 6 -0.000000411 -0.000000984 -0.000000731 25 6 -0.000000326 -0.000000703 -0.000000495 26 6 0.000000067 0.000000529 0.000000289 27 6 -0.000000054 0.000000468 0.000000088 28 6 -0.000000016 0.000000657 0.000000167 29 6 0.000000053 0.000000976 0.000000357 30 6 0.000000192 0.000001042 0.000000435 31 6 0.000000205 0.000000818 0.000000420 32 1 0.000000662 -0.000000791 0.000000385 33 1 0.000000672 0.000000224 0.000000730 34 1 -0.000000086 -0.000000108 -0.000000118 35 1 -0.000000014 0.000000687 0.000000223 36 1 -0.000000062 -0.000000061 -0.000000073 37 1 -0.000000051 -0.000000623 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000503 39 1 -0.000000486 -0.000001100 -0.000000789 40 1 -0.000000393 -0.000000505 -0.000000532 41 1 -0.000000118 0.000000227 -0.000000065 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000359 0.000000504 45 1 0.000000334 -0.000000009 0.000000338 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000528 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 0.000000025 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= 2.14D-11 DEPred=-9.71D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.95886138D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.629606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222807 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347866 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102690 33 1 0 0.819211 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779529 10.485427 38 1 0 0.631348 5.743172 11.980535 39 1 0 3.191586 4.950867 8.610003 40 1 0 1.514937 5.971683 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212568 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272002 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982084 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075903 7.048704 22 C 6.074299 9.959003 11.629705 6.963134 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905934 5.611660 7.147309 25 C 4.981842 7.997376 8.968449 4.473589 6.123606 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298246 38 H 6.770950 10.821204 12.678316 7.984217 8.807364 39 H 7.122506 9.756664 9.743999 5.799740 7.475693 40 H 4.925970 7.377600 7.958795 3.626020 5.627419 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449571 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186727 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365092 6.790630 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344408 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400550 6.487083 1.163107 9.112918 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543045 8.796584 3.732599 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410066 5.090055 2.592275 8.176543 24 C 6.376949 8.549058 4.252047 3.511258 7.359426 25 C 5.543384 7.742703 2.871081 4.833950 6.659307 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317567 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908648 9.115429 4.073363 5.635861 8.110831 38 H 8.098118 10.329697 5.836083 3.492406 9.136812 39 H 6.639112 8.699380 4.891985 3.494772 7.502420 40 H 5.135346 7.229778 2.524958 5.648040 6.229145 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930556 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384608 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877623 4.951777 5.672068 37 H 8.621518 6.564210 6.821427 6.313051 7.047305 38 H 10.098420 8.352965 8.558065 8.275875 8.864000 39 H 8.636436 7.297514 6.941223 7.075227 7.214659 40 H 6.860260 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909894 7.156929 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142267 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886792 32 H 7.930556 8.381537 8.115128 7.353335 6.843866 33 H 9.104148 10.069956 10.132483 9.232139 8.174439 34 H 5.107208 6.002232 5.849499 4.732822 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097184 8.255978 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108556 4.918105 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125549 5.813450 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179876 9.462087 10.598638 10.582424 40 H 5.896214 6.121871 7.460154 8.471808 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747116 8.548866 5.221554 5.207273 37 H 9.149665 8.385509 9.278775 5.635460 6.817832 38 H 11.045398 9.135766 10.909101 7.025665 8.942895 39 H 9.444209 7.408402 9.509012 5.021427 8.084454 40 H 7.128760 6.481445 7.589311 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331106 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114541 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041416 47 H 5.372541 6.965282 8.864656 7.544049 5.156752 48 H 6.703194 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190064833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2457 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000029 0.000000384 0.000000106 2 9 0.000000303 0.000000898 0.000000548 3 9 -0.000000141 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000010 5 7 0.000000474 -0.000000063 0.000000523 6 7 0.000000451 -0.000000402 0.000000239 7 7 0.000000766 -0.000000229 0.000000582 8 7 -0.000000145 -0.000000039 -0.000000128 9 7 -0.000000468 -0.000001780 -0.000000977 10 6 0.000000602 -0.000000561 0.000000514 11 6 0.000000577 -0.000000110 0.000000563 12 6 0.000000369 0.000000175 0.000000363 13 6 0.000000068 0.000000298 0.000000143 14 6 -0.000000070 0.000000503 0.000000046 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000109 0.000000287 0.000000010 17 6 -0.000000073 0.000000003 -0.000000081 18 6 -0.000000145 -0.000000193 -0.000000217 19 6 -0.000000263 -0.000001600 -0.000000712 20 6 -0.000000219 -0.000000528 -0.000000385 21 6 -0.000000158 -0.000000744 -0.000000393 22 6 -0.000000305 -0.000001026 -0.000000477 23 6 -0.000000361 -0.000001170 -0.000000709 24 6 -0.000000373 -0.000000977 -0.000000755 25 6 -0.000000375 -0.000000625 -0.000000519 26 6 0.000000037 0.000000539 0.000000176 27 6 -0.000000049 0.000000461 0.000000086 28 6 -0.000000053 0.000000681 0.000000152 29 6 0.000000078 0.000000957 0.000000343 30 6 0.000000169 0.000001039 0.000000496 31 6 0.000000162 0.000000820 0.000000405 32 1 0.000000666 -0.000000784 0.000000398 33 1 0.000000654 0.000000271 0.000000684 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000723 0.000000215 36 1 -0.000000089 -0.000000047 -0.000000102 37 1 -0.000000044 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000508 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001265 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000296 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000528 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 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= -3.14D-11 DEPred=-3.63D-12 R= 8.64D+00 Trust test= 8.64D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.69177603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 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0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.872931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690778 12.639386 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039184 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365457 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276176 10.391302 24 6 0 2.266350 5.347902 9.013793 25 6 0 1.326210 5.922809 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875789 6.102704 33 1 0 0.819239 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971738 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610910 2.849370 0.000000 6 N 5.931010 5.191591 6.206966 3.088519 1.350426 7 N 7.631361 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212569 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075913 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317114 9.905926 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377583 7.958777 3.625993 5.627369 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153642 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723602 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573533 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276841 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376913 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665633 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115469 4.073368 5.635860 8.110866 38 H 8.098141 10.329722 5.836086 3.492406 9.136835 39 H 6.639059 8.699315 4.891982 3.494773 7.502354 40 H 5.135287 7.229712 2.524953 5.648040 6.229078 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106773 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267940 7.684052 7.631082 7.543969 7.934405 24 C 8.384573 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344383 5.237344 5.562449 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621558 6.564244 6.821446 6.313058 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636382 7.297488 6.941207 7.075224 7.214670 40 H 6.860204 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060144 8.909868 7.156914 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381542 8.115105 7.353284 6.843818 33 H 9.104168 10.069971 10.132474 9.232109 8.174409 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014067 44 H 7.097206 8.255996 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166474 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391364 39 H 8.148490 8.179859 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385542 9.278818 5.635475 6.817839 38 H 11.045411 9.135787 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755638 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995286 4.866319 6.933456 6.065734 43 H 2.136404 8.009666 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573553 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114513 45 H 4.831144 5.527657 7.345663 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190947582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2663 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000076 0.000000409 0.000000051 2 9 0.000000246 0.000000918 0.000000532 3 9 -0.000000160 0.000000602 0.000000036 4 8 -0.000000067 0.000000058 -0.000000115 5 7 0.000000474 -0.000000152 0.000000326 6 7 0.000000501 -0.000000385 0.000000406 7 7 0.000000698 -0.000000323 0.000000629 8 7 -0.000000217 -0.000000001 -0.000000214 9 7 -0.000000471 -0.000001777 -0.000000982 10 6 0.000000637 -0.000000513 0.000000372 11 6 0.000000682 0.000000119 0.000000683 12 6 0.000000287 0.000000099 0.000000379 13 6 0.000000041 0.000000322 0.000000134 14 6 -0.000000129 0.000000530 0.000000082 15 6 -0.000000331 0.000000649 -0.000000139 16 6 0.000000026 0.000000222 -0.000000011 17 6 -0.000000131 -0.000000006 -0.000000051 18 6 -0.000000150 -0.000000153 -0.000000249 19 6 -0.000000394 -0.000001528 -0.000000825 20 6 -0.000000195 -0.000000558 -0.000000280 21 6 -0.000000143 -0.000000720 -0.000000354 22 6 -0.000000150 -0.000001082 -0.000000539 23 6 -0.000000370 -0.000001167 -0.000000677 24 6 -0.000000405 -0.000000996 -0.000000645 25 6 -0.000000302 -0.000000709 -0.000000515 26 6 0.000000060 0.000000539 0.000000271 27 6 -0.000000052 0.000000469 0.000000088 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000046 0.000000982 0.000000355 30 6 0.000000193 0.000001040 0.000000440 31 6 0.000000201 0.000000816 0.000000431 32 1 0.000000642 -0.000000798 0.000000379 33 1 0.000000633 0.000000243 0.000000689 34 1 -0.000000091 -0.000000106 -0.000000117 35 1 -0.000000015 0.000000687 0.000000221 36 1 -0.000000054 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000153 -0.000001205 -0.000000508 39 1 -0.000000495 -0.000001100 -0.000000792 40 1 -0.000000399 -0.000000506 -0.000000537 41 1 -0.000000120 0.000000229 -0.000000067 42 1 0.000000071 0.000001117 0.000000405 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000498 45 1 0.000000338 -0.000000010 0.000000328 46 1 -0.000000493 0.000000476 -0.000000323 47 1 -0.000000480 0.000000813 -0.000000206 48 1 -0.000000372 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 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 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= -1.36D-12 DEPred=-6.87D-12 R= 1.98D-01 Trust test= 1.98D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.17309105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.661929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092799 6 7 0 2.119618 10.938333 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596137 11 6 0 1.470169 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102692 33 1 0 0.819217 12.621154 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631344 5.743163 11.980533 39 1 0 3.191592 4.950879 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634457 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837457 4.794720 3.124972 33 H 6.782690 3.424323 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743927 11.363594 6.578004 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627409 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449572 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252530 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376941 8.549048 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925634 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897803 8.927703 3.350617 7.717064 8.197397 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639101 8.699366 4.891984 3.494772 7.502406 40 H 5.135333 7.229764 2.524957 5.648040 6.229131 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973216 8.930555 8.920799 9.263588 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636425 7.297509 6.941220 7.075226 7.214662 40 H 6.860249 5.154842 4.628401 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909887 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142269 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134184 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115122 7.353323 6.843855 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425961 6.527304 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341467 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896210 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548869 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408386 9.509002 5.021424 8.084454 40 H 7.128756 6.481430 7.589301 2.755660 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108171 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063428 8.307986 6.114535 45 H 4.831138 5.527626 7.345642 6.680156 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190289373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1730. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000388 0.000000101 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000133 0.000000594 0.000000025 4 8 -0.000000085 0.000000013 -0.000000001 5 7 0.000000575 -0.000000054 0.000000579 6 7 0.000000371 -0.000000392 0.000000165 7 7 0.000000814 -0.000000177 0.000000561 8 7 -0.000000157 -0.000000035 -0.000000122 9 7 -0.000000413 -0.000001814 -0.000000927 10 6 0.000000598 -0.000000605 0.000000561 11 6 0.000000450 -0.000000178 0.000000551 12 6 0.000000400 0.000000225 0.000000373 13 6 0.000000064 0.000000297 0.000000132 14 6 -0.000000069 0.000000501 0.000000038 15 6 -0.000000392 0.000000682 -0.000000174 16 6 -0.000000094 0.000000286 0.000000018 17 6 -0.000000069 0.000000008 -0.000000084 18 6 -0.000000137 -0.000000196 -0.000000228 19 6 -0.000000514 -0.000001446 -0.000000937 20 6 -0.000000217 -0.000000528 -0.000000394 21 6 -0.000000148 -0.000000754 -0.000000340 22 6 -0.000000166 -0.000001087 -0.000000522 23 6 -0.000000267 -0.000001227 -0.000000630 24 6 -0.000000393 -0.000000990 -0.000000596 25 6 -0.000000331 -0.000000647 -0.000000519 26 6 0.000000047 0.000000536 0.000000162 27 6 -0.000000066 0.000000464 0.000000103 28 6 -0.000000055 0.000000678 0.000000164 29 6 0.000000079 0.000000960 0.000000333 30 6 0.000000159 0.000001042 0.000000506 31 6 0.000000167 0.000000810 0.000000419 32 1 0.000000686 -0.000000777 0.000000405 33 1 0.000000670 0.000000277 0.000000689 34 1 -0.000000118 -0.000000060 -0.000000140 35 1 0.000000024 0.000000721 0.000000216 36 1 -0.000000093 -0.000000050 -0.000000095 37 1 -0.000000056 -0.000000659 -0.000000235 38 1 -0.000000171 -0.000001222 -0.000000528 39 1 -0.000000499 -0.000001069 -0.000000794 40 1 -0.000000375 -0.000000507 -0.000000507 41 1 -0.000000154 0.000000251 -0.000000068 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000335 0.000000539 45 1 0.000000328 -0.000000014 0.000000286 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000471 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000030 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= -8.19D-12 DEPred=-4.66D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.56373566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92354 0.00000 0.00000 -0.00000 -0.00000 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13049 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11523 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 -0.00000 0.00000 -0.00000 -0.00000 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.893744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765266 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367110 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365454 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266352 5.347906 9.013794 25 6 0 1.326212 5.922813 8.172841 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102706 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069882 8.959578 37 1 0 -1.020158 6.779469 10.485422 38 1 0 0.631321 5.743118 11.980528 39 1 0 3.191617 4.950935 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832311 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192079 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174993 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317113 9.905925 5.611648 7.147277 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837475 4.794719 3.124972 33 H 6.782703 3.424331 5.081032 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298286 38 H 6.770949 10.821218 12.678331 7.984232 8.807391 39 H 7.122508 9.756648 9.743981 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625990 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494993 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627843 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112893 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543060 8.796601 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359375 25 C 5.543343 7.742656 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644503 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110869 38 H 8.098142 10.329724 5.836087 3.492405 9.136836 39 H 6.639052 8.699306 4.891982 3.494772 7.502345 40 H 5.135279 7.229704 2.524953 5.648040 6.229069 41 H 4.196356 4.568171 4.926723 10.706384 4.597912 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411732 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599406 6.872800 25 C 7.406751 5.641330 5.344381 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098448 8.352991 8.558080 8.275880 8.863997 39 H 8.636376 7.297485 6.941205 7.075223 7.214671 40 H 6.860197 5.154811 4.628381 4.613564 4.790870 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142281 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115100 7.353277 6.843811 33 H 9.104170 10.069971 10.132472 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732811 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288428 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014066 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527320 6.827123 6.108540 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212633 7.220862 33 H 3.166474 3.691032 4.104779 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341485 9.146020 10.516535 11.167038 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391366 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896192 6.121848 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958383 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385545 9.278821 5.635477 6.817840 38 H 11.045412 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408317 9.508957 5.021409 8.084450 40 H 7.128740 6.481364 7.589254 2.755636 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866319 6.933456 6.065734 43 H 2.136404 8.009668 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090453 7.331087 5.431270 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114510 45 H 4.831146 5.527660 7.345666 6.680134 4.606806 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191315933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2115 1198. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3148 761. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000065 0.000000406 0.000000066 2 9 0.000000245 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000040 4 8 -0.000000057 0.000000052 -0.000000111 5 7 0.000000440 -0.000000186 0.000000352 6 7 0.000000502 -0.000000412 0.000000417 7 7 0.000000715 -0.000000359 0.000000686 8 7 -0.000000205 -0.000000008 -0.000000214 9 7 -0.000000499 -0.000001760 -0.000001007 10 6 0.000000648 -0.000000435 0.000000300 11 6 0.000000723 0.000000151 0.000000670 12 6 0.000000277 0.000000097 0.000000371 13 6 0.000000032 0.000000305 0.000000138 14 6 -0.000000124 0.000000529 0.000000081 15 6 -0.000000340 0.000000654 -0.000000138 16 6 0.000000012 0.000000223 -0.000000020 17 6 -0.000000132 -0.000000005 -0.000000051 18 6 -0.000000158 -0.000000158 -0.000000227 19 6 -0.000000189 -0.000001654 -0.000000639 20 6 -0.000000201 -0.000000556 -0.000000281 21 6 -0.000000173 -0.000000698 -0.000000387 22 6 -0.000000288 -0.000001015 -0.000000497 23 6 -0.000000412 -0.000001145 -0.000000716 24 6 -0.000000392 -0.000000987 -0.000000796 25 6 -0.000000343 -0.000000685 -0.000000544 26 6 0.000000063 0.000000538 0.000000272 27 6 -0.000000034 0.000000464 0.000000073 28 6 -0.000000024 0.000000662 0.000000177 29 6 0.000000050 0.000000977 0.000000363 30 6 0.000000202 0.000001036 0.000000438 31 6 0.000000178 0.000000835 0.000000417 32 1 0.000000624 -0.000000807 0.000000374 33 1 0.000000624 0.000000247 0.000000688 34 1 -0.000000093 -0.000000106 -0.000000117 35 1 -0.000000013 0.000000691 0.000000220 36 1 -0.000000048 -0.000000055 -0.000000089 37 1 -0.000000028 -0.000000614 -0.000000239 38 1 -0.000000140 -0.000001198 -0.000000476 39 1 -0.000000474 -0.000001129 -0.000000794 40 1 -0.000000401 -0.000000522 -0.000000528 41 1 -0.000000119 0.000000228 -0.000000063 42 1 0.000000071 0.000001118 0.000000408 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000357 0.000000499 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000477 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000529 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 0.000000042 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= 5.41D-11 DEPred=-5.89D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.63438020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00002 0.00002 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.490439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110071 6.365497 10.063858 22 6 0 0.820344 5.789978 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266328 5.347854 9.013786 25 6 0 1.326190 5.922764 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298763 9.714402 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102691 33 1 0 0.819207 12.621161 3.514932 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020117 6.779551 10.485429 38 1 0 0.631358 5.743194 11.980537 39 1 0 3.191576 4.950846 8.610000 40 1 0 1.514927 5.971663 7.106317 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485809 6.497247 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424935 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849374 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337286 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088569 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733141 10.833264 6.075898 7.048694 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611664 7.147316 25 C 4.981842 7.997379 8.968452 4.473594 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081064 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298228 38 H 6.770951 10.821198 12.678311 7.984212 8.807350 39 H 7.122505 9.756669 9.744005 5.799747 7.475706 40 H 4.925969 7.377606 7.958802 3.626030 5.627435 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449571 44 H 4.153627 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543033 8.796571 3.732598 4.832375 7.721765 22 C 7.268848 9.520622 4.877818 3.510173 8.339905 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376956 8.549067 4.252047 3.511258 7.359435 25 C 5.543393 7.742712 2.871082 4.833950 6.659317 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494140 5.080839 6.533952 12.828817 5.644488 29 C 6.186638 5.536350 7.209795 13.920857 6.317567 30 C 5.925631 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908629 9.115409 4.073361 5.635862 8.110810 38 H 8.098103 10.329679 5.836082 3.492406 9.136794 39 H 6.639127 8.699397 4.891986 3.494772 7.502437 40 H 5.135364 7.229798 2.524960 5.648040 6.229165 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263846 8.282895 14.922185 7.144157 43 H 6.722187 6.106764 7.453147 14.707888 6.988173 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088564 6.954195 4.179703 11.327550 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411703 6.529579 6.146626 6.769436 22 C 9.262758 7.492116 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384615 6.840152 6.599872 6.599409 6.872790 25 C 7.406797 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747416 5.877623 4.951777 5.672069 37 H 8.621499 6.564196 6.821419 6.313048 7.047307 38 H 10.098405 8.352955 8.558059 8.275873 8.864002 39 H 8.636451 7.297524 6.941229 7.075229 7.214657 40 H 6.860278 5.154861 4.628413 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060152 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301372 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142002 7.057335 28 C 10.084492 10.992474 10.722788 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381388 30 C 10.332886 11.440584 11.459996 10.364855 9.134188 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930543 8.381525 8.115126 7.353344 6.843876 33 H 9.104137 10.069946 10.132482 9.232147 8.174447 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411515 42 H 11.925688 12.922288 12.749783 11.539437 10.419771 43 H 11.064786 12.224683 12.326939 11.277441 10.014078 44 H 7.097177 8.255972 8.569510 7.792935 6.556467 45 H 5.425949 6.527293 6.827120 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150818 4.920390 47 H 6.779225 7.935569 8.090676 7.125547 5.813447 48 H 7.832420 8.935366 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625551 6.449295 7.212612 7.220845 33 H 3.166491 3.691059 4.104807 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516509 11.167011 10.526909 38 H 10.057742 10.632959 12.018655 12.853049 12.391345 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896221 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117919 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149656 8.385488 9.278757 5.635453 6.817829 38 H 11.045392 9.135747 10.909087 7.025660 8.942893 39 H 9.444215 7.408420 9.509026 5.021433 8.084457 40 H 7.128766 6.481466 7.589328 2.755675 5.630271 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995265 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090434 7.331113 5.431303 42 H 11.095783 12.250103 13.924510 11.573574 9.489891 43 H 9.732362 11.175760 13.144303 11.547112 9.237943 44 H 6.033364 7.108786 9.063414 8.307999 6.114552 45 H 4.831134 5.527604 7.345627 6.680171 4.606855 46 H 5.808383 6.877573 8.454214 6.377348 4.041411 47 H 5.372543 6.965289 8.864662 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190216647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000367 0.000000123 2 9 0.000000320 0.000000895 0.000000534 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000075 0.000000011 0.000000003 5 7 0.000000477 0.000000040 0.000000568 6 7 0.000000472 -0.000000489 0.000000257 7 7 0.000000714 -0.000000265 0.000000602 8 7 -0.000000067 -0.000000059 -0.000000107 9 7 -0.000000395 -0.000001825 -0.000000910 10 6 0.000000612 -0.000000507 0.000000502 11 6 0.000000543 -0.000000130 0.000000438 12 6 0.000000389 0.000000214 0.000000348 13 6 0.000000063 0.000000250 0.000000153 14 6 -0.000000055 0.000000466 0.000000037 15 6 -0.000000426 0.000000705 -0.000000177 16 6 -0.000000269 0.000000362 -0.000000031 17 6 -0.000000050 0.000000039 -0.000000131 18 6 -0.000000151 -0.000000246 -0.000000112 19 6 -0.000000538 -0.000001431 -0.000000960 20 6 -0.000000216 -0.000000508 -0.000000461 21 6 -0.000000133 -0.000000768 -0.000000350 22 6 -0.000000182 -0.000001078 -0.000000506 23 6 -0.000000260 -0.000001228 -0.000000648 24 6 -0.000000384 -0.000000994 -0.000000584 25 6 -0.000000357 -0.000000623 -0.000000496 26 6 0.000000064 0.000000536 0.000000136 27 6 -0.000000052 0.000000454 0.000000098 28 6 -0.000000082 0.000000707 0.000000125 29 6 0.000000097 0.000000939 0.000000349 30 6 0.000000156 0.000001037 0.000000532 31 6 0.000000135 0.000000838 0.000000374 32 1 0.000000672 -0.000000795 0.000000419 33 1 0.000000683 0.000000266 0.000000728 34 1 -0.000000128 -0.000000052 -0.000000139 35 1 0.000000050 0.000000728 0.000000225 36 1 -0.000000113 -0.000000047 -0.000000101 37 1 -0.000000054 -0.000000670 -0.000000226 38 1 -0.000000167 -0.000001223 -0.000000533 39 1 -0.000000502 -0.000001070 -0.000000791 40 1 -0.000000361 -0.000000520 -0.000000505 41 1 -0.000000163 0.000000250 -0.000000053 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000269 0.000001268 0.000000618 44 1 0.000000449 0.000000334 0.000000566 45 1 0.000000327 -0.000000013 0.000000302 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000461 0.000000798 -0.000000226 48 1 -0.000000371 0.000000839 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000529 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 0.000000033 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= -3.27D-11 DEPred=-1.49D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.12725945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.455449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922800 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102703 33 1 0 0.819233 12.621143 3.514914 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950911 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807381 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627382 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856309 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639072 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381618 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384581 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621546 6.564235 6.821441 6.313056 7.047301 38 H 10.098438 8.352982 8.558075 8.275878 8.863998 39 H 8.636395 7.297495 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060144 8.909871 7.156915 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115107 7.353295 6.843828 33 H 9.104162 10.069965 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732815 3.539548 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925700 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817838 38 H 11.045407 9.135777 10.909121 7.025673 8.942898 39 H 9.444198 7.408345 9.508975 5.021416 8.084452 40 H 7.128747 6.481391 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431279 42 H 11.095784 12.250123 13.924526 11.573558 9.489873 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033376 7.108827 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190936678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3149 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000399 0.000000062 2 9 0.000000236 0.000000922 0.000000537 3 9 -0.000000174 0.000000606 0.000000051 4 8 -0.000000051 0.000000063 -0.000000127 5 7 0.000000345 -0.000000119 0.000000243 6 7 0.000000615 -0.000000456 0.000000560 7 7 0.000000583 -0.000000416 0.000000654 8 7 -0.000000146 -0.000000025 -0.000000215 9 7 -0.000000432 -0.000001804 -0.000000946 10 6 0.000000636 -0.000000415 0.000000261 11 6 0.000000870 0.000000243 0.000000660 12 6 0.000000245 0.000000026 0.000000354 13 6 0.000000040 0.000000307 0.000000150 14 6 -0.000000113 0.000000520 0.000000093 15 6 -0.000000343 0.000000657 -0.000000134 16 6 -0.000000116 0.000000250 -0.000000049 17 6 -0.000000122 0.000000003 -0.000000088 18 6 -0.000000185 -0.000000172 -0.000000157 19 6 -0.000000477 -0.000001473 -0.000000902 20 6 -0.000000202 -0.000000539 -0.000000321 21 6 -0.000000137 -0.000000726 -0.000000321 22 6 -0.000000132 -0.000001081 -0.000000544 23 6 -0.000000330 -0.000001193 -0.000000640 24 6 -0.000000412 -0.000001007 -0.000000621 25 6 -0.000000282 -0.000000718 -0.000000514 26 6 0.000000066 0.000000533 0.000000289 27 6 -0.000000017 0.000000457 0.000000062 28 6 -0.000000027 0.000000671 0.000000149 29 6 0.000000057 0.000000966 0.000000373 30 6 0.000000207 0.000001036 0.000000430 31 6 0.000000168 0.000000850 0.000000395 32 1 0.000000622 -0.000000815 0.000000384 33 1 0.000000632 0.000000226 0.000000718 34 1 -0.000000094 -0.000000112 -0.000000104 35 1 -0.000000007 0.000000692 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000080 37 1 -0.000000049 -0.000000611 -0.000000243 38 1 -0.000000157 -0.000001192 -0.000000522 39 1 -0.000000511 -0.000001100 -0.000000800 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000120 0.000000226 -0.000000055 42 1 0.000000069 0.000001117 0.000000414 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000438 0.000000371 0.000000503 45 1 0.000000341 -0.000000012 0.000000354 46 1 -0.000000487 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000371 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 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 0.000000039 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= 1.86D-11 DEPred=-8.46D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.64876763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.006441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488453 7.380320 6.491849 9 7 0 3.765257 4.201913 11.975029 10 6 0 3.039173 11.819618 5.596135 11 6 0 1.470158 12.222812 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378001 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684186 11.264258 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347849 9.013785 25 6 0 1.326189 5.922760 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875808 6.102687 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020114 6.779556 10.485430 38 1 0 0.631361 5.743197 11.980537 39 1 0 3.191572 4.950838 8.609999 40 1 0 1.514925 5.971657 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 -0.940704 11.088941 4.832317 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369380 7.424934 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444965 3.889963 5.610905 2.849375 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507069 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016921 10.175153 10 C 7.212566 5.853087 6.192061 4.070753 2.082826 11 C 6.597604 4.029089 5.272005 3.817868 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175007 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147321 25 C 4.981841 7.997380 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837449 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115881 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678309 7.984211 8.807350 39 H 7.122505 9.756671 9.744007 5.799749 7.475713 40 H 4.925969 7.377608 7.958804 3.626033 5.627442 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186730 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740542 9.962274 0.000000 11 C 2.203732 1.321983 5.672340 11.349286 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370882 1.378628 6.862795 6.549244 19 C 8.252537 10.400555 6.487082 1.163107 9.112924 20 C 5.632516 7.872641 2.462875 5.393381 6.856322 21 C 6.543035 8.796573 3.732598 4.832374 7.721767 22 C 7.268850 9.520624 4.877818 3.510173 8.339909 23 C 7.197323 9.410070 5.090055 2.592275 8.176548 24 C 6.376964 8.549075 4.252047 3.511258 7.359444 25 C 5.543400 7.742720 2.871082 4.833950 6.659325 26 C 4.030768 4.384341 4.428572 11.349542 4.665393 27 C 4.406732 4.500222 5.184423 11.515257 4.793930 28 C 5.494138 5.080837 6.533952 12.828817 5.644486 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925629 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665669 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115407 4.073360 5.635861 8.110810 38 H 8.098104 10.329680 5.836082 3.492405 9.136796 39 H 6.639136 8.699408 4.891986 3.494772 7.502449 40 H 5.135373 7.229807 2.524960 5.648040 6.229176 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263843 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707888 6.988170 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386762 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411701 6.529578 6.146626 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384622 6.840155 6.599874 6.599409 6.872788 25 C 7.406803 5.641357 5.344398 5.237347 5.562437 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922525 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621497 6.564194 6.821417 6.313048 7.047307 38 H 10.098405 8.352953 8.558058 8.275873 8.864002 39 H 8.636459 7.297527 6.941231 7.075228 7.214654 40 H 6.860286 5.154865 4.628416 4.613570 4.790849 41 H 4.034900 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769880 7.943548 7.060155 8.909901 7.156932 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242140 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701208 9.609093 9.364006 8.142003 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364856 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930546 8.381530 8.115134 7.353355 6.843885 33 H 9.104137 10.069947 10.132485 9.232152 8.174452 34 H 5.107203 6.002228 5.849499 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277442 10.014079 44 H 7.097174 8.255970 8.569510 7.792936 6.556468 45 H 5.425947 6.527292 6.827120 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125545 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145993 10.516507 11.167010 10.526908 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148514 8.179884 9.462095 10.598645 10.582432 40 H 5.896223 6.121881 7.460164 8.471817 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977361 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548860 5.221554 5.207273 37 H 9.149655 8.385489 9.278754 5.635452 6.817829 38 H 11.045391 9.135751 10.909086 7.025659 8.942893 39 H 9.444216 7.408434 9.509034 5.021435 8.084457 40 H 7.128768 6.481477 7.589334 2.755678 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995261 4.866338 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573576 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108783 9.063411 8.308002 6.114555 45 H 4.831132 5.527602 7.345625 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041408 47 H 5.372544 6.965290 8.864662 7.544041 5.156741 48 H 6.703196 8.112409 9.924597 8.087619 5.702769 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189890686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3065 2964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000001 0.000000374 0.000000130 2 9 0.000000332 0.000000892 0.000000526 3 9 -0.000000120 0.000000588 0.000000021 4 8 -0.000000088 0.000000011 0.000000016 5 7 0.000000525 -0.000000037 0.000000632 6 7 0.000000370 -0.000000402 0.000000135 7 7 0.000000845 -0.000000172 0.000000579 8 7 -0.000000099 -0.000000046 -0.000000118 9 7 -0.000000419 -0.000001810 -0.000000932 10 6 0.000000595 -0.000000590 0.000000562 11 6 0.000000430 -0.000000237 0.000000513 12 6 0.000000449 0.000000257 0.000000359 13 6 0.000000073 0.000000293 0.000000148 14 6 -0.000000062 0.000000472 0.000000032 15 6 -0.000000420 0.000000697 -0.000000182 16 6 -0.000000196 0.000000317 0.000000023 17 6 -0.000000059 0.000000028 -0.000000112 18 6 -0.000000148 -0.000000220 -0.000000189 19 6 -0.000000452 -0.000001484 -0.000000883 20 6 -0.000000220 -0.000000512 -0.000000443 21 6 -0.000000161 -0.000000755 -0.000000351 22 6 -0.000000220 -0.000001060 -0.000000496 23 6 -0.000000260 -0.000001230 -0.000000639 24 6 -0.000000385 -0.000000987 -0.000000638 25 6 -0.000000356 -0.000000619 -0.000000531 26 6 0.000000063 0.000000529 0.000000119 27 6 -0.000000075 0.000000459 0.000000117 28 6 -0.000000071 0.000000691 0.000000149 29 6 0.000000091 0.000000948 0.000000333 30 6 0.000000141 0.000001040 0.000000543 31 6 0.000000148 0.000000821 0.000000401 32 1 0.000000688 -0.000000782 0.000000414 33 1 0.000000665 0.000000292 0.000000688 34 1 -0.000000124 -0.000000051 -0.000000148 35 1 0.000000046 0.000000726 0.000000221 36 1 -0.000000108 -0.000000045 -0.000000101 37 1 -0.000000049 -0.000000671 -0.000000234 38 1 -0.000000171 -0.000001225 -0.000000517 39 1 -0.000000488 -0.000001072 -0.000000795 40 1 -0.000000367 -0.000000514 -0.000000492 41 1 -0.000000165 0.000000255 -0.000000060 42 1 0.000000072 0.000001133 0.000000384 43 1 0.000000266 0.000001270 0.000000616 44 1 0.000000453 0.000000326 0.000000566 45 1 0.000000328 -0.000000008 0.000000275 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 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 0.000000036 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= -3.55D-11 DEPred=-1.01D-11 R= 3.52D+00 Trust test= 3.52D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.43797813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.698755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949386 7 7 0 2.690774 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789949 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875790 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192076 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578013 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807379 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549023 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329710 5.836085 3.492405 9.136822 39 H 6.639073 8.699330 4.891983 3.494772 7.502370 40 H 5.135303 7.229729 2.524955 5.648040 6.229095 41 H 4.196353 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144171 43 H 6.722196 6.106773 7.453148 14.707888 6.988185 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596456 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621544 6.564233 6.821440 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636395 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154826 4.628390 4.613565 4.790865 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301361 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149166 7.886786 32 H 7.930557 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132474 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255991 8.569513 7.792922 6.556453 45 H 5.425972 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548877 5.221555 5.207273 37 H 9.149677 8.385527 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128748 6.481392 7.589273 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065733 43 H 2.136404 8.009665 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108826 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191310830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2284 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3297 3014. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000072 0.000000416 0.000000036 2 9 0.000000236 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000043 4 8 -0.000000079 0.000000066 -0.000000118 5 7 0.000000522 -0.000000062 0.000000258 6 7 0.000000517 -0.000000408 0.000000468 7 7 0.000000589 -0.000000293 0.000000523 8 7 -0.000000209 -0.000000029 -0.000000147 9 7 -0.000000459 -0.000001788 -0.000000971 10 6 0.000000629 -0.000000584 0.000000427 11 6 0.000000698 0.000000133 0.000000686 12 6 0.000000276 0.000000063 0.000000371 13 6 0.000000055 0.000000325 0.000000128 14 6 -0.000000124 0.000000523 0.000000075 15 6 -0.000000330 0.000000654 -0.000000138 16 6 -0.000000034 0.000000242 -0.000000040 17 6 -0.000000075 -0.000000016 -0.000000066 18 6 -0.000000126 -0.000000169 -0.000000217 19 6 -0.000000326 -0.000001567 -0.000000765 20 6 -0.000000217 -0.000000541 -0.000000313 21 6 -0.000000130 -0.000000721 -0.000000377 22 6 -0.000000220 -0.000001048 -0.000000521 23 6 -0.000000397 -0.000001151 -0.000000699 24 6 -0.000000411 -0.000000985 -0.000000729 25 6 -0.000000324 -0.000000704 -0.000000496 26 6 0.000000067 0.000000529 0.000000290 27 6 -0.000000053 0.000000468 0.000000087 28 6 -0.000000016 0.000000657 0.000000167 29 6 0.000000053 0.000000976 0.000000358 30 6 0.000000192 0.000001042 0.000000435 31 6 0.000000205 0.000000818 0.000000419 32 1 0.000000661 -0.000000792 0.000000385 33 1 0.000000671 0.000000224 0.000000729 34 1 -0.000000086 -0.000000108 -0.000000118 35 1 -0.000000014 0.000000687 0.000000223 36 1 -0.000000061 -0.000000061 -0.000000073 37 1 -0.000000051 -0.000000623 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000504 39 1 -0.000000486 -0.000001100 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000533 41 1 -0.000000118 0.000000226 -0.000000064 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000359 0.000000503 45 1 0.000000334 -0.000000009 0.000000339 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000528 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 0.000000025 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= 3.73D-11 DEPred=-9.70D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.92479821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.605368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222807 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347866 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102690 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779529 10.485427 38 1 0 0.631348 5.743172 11.980535 39 1 0 3.191586 4.950867 8.610003 40 1 0 1.514937 5.971684 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444969 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212568 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272002 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075903 7.048704 22 C 6.074299 9.959003 11.629705 6.963134 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905934 5.611660 7.147309 25 C 4.981842 7.997376 8.968449 4.473589 6.123606 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298246 38 H 6.770950 10.821204 12.678316 7.984217 8.807364 39 H 7.122506 9.756664 9.743998 5.799740 7.475693 40 H 4.925970 7.377600 7.958795 3.626020 5.627419 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449571 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186727 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400550 6.487083 1.163107 9.112918 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543045 8.796583 3.732599 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410066 5.090055 2.592275 8.176543 24 C 6.376949 8.549057 4.252047 3.511258 7.359426 25 C 5.543384 7.742702 2.871081 4.833950 6.659307 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317567 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908648 9.115429 4.073363 5.635861 8.110831 38 H 8.098118 10.329697 5.836083 3.492406 9.136812 39 H 6.639112 8.699380 4.891985 3.494772 7.502420 40 H 5.135346 7.229777 2.524958 5.648040 6.229145 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930556 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384607 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877623 4.951777 5.672068 37 H 8.621518 6.564211 6.821427 6.313051 7.047305 38 H 10.098420 8.352965 8.558065 8.275875 8.864000 39 H 8.636435 7.297514 6.941223 7.075227 7.214659 40 H 6.860260 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909894 7.156928 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142267 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886792 32 H 7.930556 8.381537 8.115128 7.353334 6.843865 33 H 9.104148 10.069956 10.132483 9.232139 8.174439 34 H 5.107208 6.002232 5.849499 4.732822 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097184 8.255978 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108556 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125549 5.813450 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179876 9.462087 10.598638 10.582424 40 H 5.896214 6.121871 7.460154 8.471808 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747116 8.548866 5.221554 5.207273 37 H 9.149665 8.385509 9.278775 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942895 39 H 9.444209 7.408401 9.509012 5.021427 8.084454 40 H 7.128760 6.481445 7.589311 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331106 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114541 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372541 6.965282 8.864656 7.544049 5.156752 48 H 6.703194 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190077373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000029 0.000000384 0.000000106 2 9 0.000000303 0.000000898 0.000000549 3 9 -0.000000141 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000010 5 7 0.000000473 -0.000000061 0.000000520 6 7 0.000000454 -0.000000404 0.000000243 7 7 0.000000762 -0.000000231 0.000000582 8 7 -0.000000145 -0.000000040 -0.000000127 9 7 -0.000000467 -0.000001780 -0.000000976 10 6 0.000000602 -0.000000561 0.000000513 11 6 0.000000579 -0.000000108 0.000000562 12 6 0.000000368 0.000000174 0.000000363 13 6 0.000000068 0.000000298 0.000000143 14 6 -0.000000070 0.000000503 0.000000046 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000111 0.000000288 0.000000009 17 6 -0.000000072 0.000000002 -0.000000081 18 6 -0.000000144 -0.000000194 -0.000000215 19 6 -0.000000263 -0.000001600 -0.000000712 20 6 -0.000000219 -0.000000528 -0.000000385 21 6 -0.000000158 -0.000000744 -0.000000394 22 6 -0.000000306 -0.000001026 -0.000000476 23 6 -0.000000361 -0.000001170 -0.000000709 24 6 -0.000000373 -0.000000976 -0.000000756 25 6 -0.000000376 -0.000000625 -0.000000519 26 6 0.000000037 0.000000540 0.000000176 27 6 -0.000000048 0.000000461 0.000000086 28 6 -0.000000053 0.000000681 0.000000152 29 6 0.000000078 0.000000957 0.000000343 30 6 0.000000169 0.000001039 0.000000495 31 6 0.000000162 0.000000820 0.000000404 32 1 0.000000666 -0.000000784 0.000000399 33 1 0.000000654 0.000000271 0.000000685 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000723 0.000000215 36 1 -0.000000089 -0.000000047 -0.000000102 37 1 -0.000000043 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000508 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001265 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000297 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000029 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -4.46D-11 DEPred=-3.61D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.68538184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.829995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690778 12.639386 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039184 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365457 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276176 10.391302 24 6 0 2.266350 5.347902 9.013793 25 6 0 1.326210 5.922809 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875789 6.102704 33 1 0 0.819239 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971738 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631361 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150265 9.016920 10.175141 10 C 7.212570 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317114 9.905926 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377583 7.958777 3.625993 5.627369 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153642 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573533 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376913 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665633 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717067 8.197396 37 H 6.908682 9.115469 4.073368 5.635860 8.110866 38 H 8.098141 10.329722 5.836086 3.492406 9.136835 39 H 6.639059 8.699315 4.891982 3.494773 7.502354 40 H 5.135287 7.229712 2.524953 5.648040 6.229078 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106773 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344383 5.237344 5.562449 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621558 6.564244 6.821446 6.313058 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636382 7.297488 6.941207 7.075224 7.214670 40 H 6.860204 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060144 8.909868 7.156914 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381542 8.115105 7.353284 6.843818 33 H 9.104168 10.069971 10.132474 9.232109 8.174409 34 H 5.107217 6.002239 5.849499 4.732812 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255996 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918088 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166474 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391364 39 H 8.148490 8.179860 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385542 9.278818 5.635475 6.817839 38 H 11.045411 9.135787 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589259 2.755638 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995286 4.866319 6.933456 6.065734 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573553 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114513 45 H 4.831144 5.527657 7.345664 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190928710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000076 0.000000408 0.000000052 2 9 0.000000246 0.000000918 0.000000532 3 9 -0.000000160 0.000000602 0.000000036 4 8 -0.000000067 0.000000058 -0.000000115 5 7 0.000000473 -0.000000155 0.000000328 6 7 0.000000499 -0.000000383 0.000000402 7 7 0.000000702 -0.000000321 0.000000630 8 7 -0.000000217 -0.000000000 -0.000000215 9 7 -0.000000472 -0.000001777 -0.000000983 10 6 0.000000636 -0.000000513 0.000000372 11 6 0.000000681 0.000000116 0.000000684 12 6 0.000000288 0.000000100 0.000000380 13 6 0.000000041 0.000000322 0.000000135 14 6 -0.000000129 0.000000530 0.000000082 15 6 -0.000000331 0.000000649 -0.000000139 16 6 0.000000027 0.000000221 -0.000000010 17 6 -0.000000132 -0.000000006 -0.000000051 18 6 -0.000000151 -0.000000153 -0.000000251 19 6 -0.000000394 -0.000001528 -0.000000825 20 6 -0.000000195 -0.000000558 -0.000000280 21 6 -0.000000143 -0.000000720 -0.000000353 22 6 -0.000000149 -0.000001082 -0.000000539 23 6 -0.000000370 -0.000001167 -0.000000677 24 6 -0.000000405 -0.000000997 -0.000000644 25 6 -0.000000301 -0.000000709 -0.000000516 26 6 0.000000060 0.000000539 0.000000271 27 6 -0.000000053 0.000000469 0.000000088 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000046 0.000000982 0.000000355 30 6 0.000000193 0.000001040 0.000000440 31 6 0.000000201 0.000000816 0.000000431 32 1 0.000000642 -0.000000798 0.000000379 33 1 0.000000632 0.000000243 0.000000688 34 1 -0.000000091 -0.000000106 -0.000000117 35 1 -0.000000015 0.000000687 0.000000221 36 1 -0.000000054 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000153 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001100 -0.000000792 40 1 -0.000000399 -0.000000506 -0.000000537 41 1 -0.000000120 0.000000229 -0.000000067 42 1 0.000000071 0.000001117 0.000000405 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000498 45 1 0.000000338 -0.000000010 0.000000328 46 1 -0.000000493 0.000000476 -0.000000322 47 1 -0.000000480 0.000000813 -0.000000206 48 1 -0.000000372 0.000000874 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 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 0.000000024 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.09D-11 DEPred=-6.83D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.16718848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.616099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092799 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596137 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102692 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779519 10.485426 38 1 0 0.631343 5.743163 11.980533 39 1 0 3.191592 4.950879 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634457 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424323 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743927 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186722 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672337 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252529 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376940 8.549048 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897803 8.927703 3.350617 7.717064 8.197397 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639100 8.699366 4.891984 3.494772 7.502405 40 H 5.135333 7.229764 2.524957 5.648040 6.229131 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636424 7.297509 6.941220 7.075226 7.214662 40 H 6.860249 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909887 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722788 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115122 7.353323 6.843855 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732820 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125552 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896210 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408385 9.509002 5.021424 8.084454 40 H 7.128756 6.481430 7.589300 2.755660 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063428 8.307985 6.114535 45 H 4.831138 5.527626 7.345642 6.680156 4.606836 46 H 5.808381 6.877569 8.454211 6.377354 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190308298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3015 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000041 0.000000389 0.000000101 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000132 0.000000594 0.000000024 4 8 -0.000000085 0.000000013 -0.000000001 5 7 0.000000577 -0.000000054 0.000000579 6 7 0.000000370 -0.000000392 0.000000164 7 7 0.000000814 -0.000000176 0.000000561 8 7 -0.000000158 -0.000000036 -0.000000121 9 7 -0.000000413 -0.000001814 -0.000000927 10 6 0.000000598 -0.000000606 0.000000561 11 6 0.000000448 -0.000000178 0.000000551 12 6 0.000000400 0.000000225 0.000000373 13 6 0.000000064 0.000000297 0.000000131 14 6 -0.000000069 0.000000501 0.000000038 15 6 -0.000000392 0.000000682 -0.000000174 16 6 -0.000000093 0.000000286 0.000000018 17 6 -0.000000068 0.000000008 -0.000000084 18 6 -0.000000136 -0.000000196 -0.000000228 19 6 -0.000000511 -0.000001448 -0.000000935 20 6 -0.000000217 -0.000000528 -0.000000393 21 6 -0.000000148 -0.000000753 -0.000000342 22 6 -0.000000169 -0.000001085 -0.000000522 23 6 -0.000000267 -0.000001227 -0.000000630 24 6 -0.000000392 -0.000000989 -0.000000600 25 6 -0.000000332 -0.000000647 -0.000000519 26 6 0.000000047 0.000000537 0.000000162 27 6 -0.000000066 0.000000465 0.000000103 28 6 -0.000000055 0.000000677 0.000000164 29 6 0.000000079 0.000000960 0.000000333 30 6 0.000000159 0.000001042 0.000000506 31 6 0.000000167 0.000000809 0.000000419 32 1 0.000000687 -0.000000777 0.000000405 33 1 0.000000670 0.000000277 0.000000689 34 1 -0.000000118 -0.000000060 -0.000000140 35 1 0.000000024 0.000000721 0.000000215 36 1 -0.000000093 -0.000000050 -0.000000095 37 1 -0.000000055 -0.000000659 -0.000000235 38 1 -0.000000170 -0.000001222 -0.000000527 39 1 -0.000000499 -0.000001069 -0.000000794 40 1 -0.000000375 -0.000000507 -0.000000507 41 1 -0.000000154 0.000000251 -0.000000068 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000334 0.000000539 45 1 0.000000328 -0.000000014 0.000000286 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000471 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000030 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= -2.00D-11 DEPred=-4.62D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.54147006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.781495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201931 11.975032 10 6 0 3.039185 11.819598 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365455 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347906 9.013794 25 6 0 1.326212 5.922812 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020158 6.779469 10.485422 38 1 0 0.631321 5.743119 11.980528 39 1 0 3.191617 4.950934 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832311 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317113 9.905925 5.611648 7.147277 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159376 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998005 6.928168 6.837475 4.794719 3.124972 33 H 6.782703 3.424331 5.081032 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298286 38 H 6.770949 10.821218 12.678330 7.984232 8.807390 39 H 7.122508 9.756648 9.743982 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625991 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543060 8.796601 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359375 25 C 5.543343 7.742656 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644503 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110869 38 H 8.098142 10.329723 5.836087 3.492405 9.136835 39 H 6.639052 8.699307 4.891982 3.494772 7.502345 40 H 5.135279 7.229705 2.524953 5.648040 6.229070 41 H 4.196356 4.568171 4.926723 10.706384 4.597912 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599407 6.872800 25 C 7.406751 5.641330 5.344382 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747428 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098448 8.352991 8.558080 8.275880 8.863997 39 H 8.636376 7.297485 6.941205 7.075223 7.214671 40 H 6.860198 5.154812 4.628381 4.613564 4.790870 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115100 7.353277 6.843811 33 H 9.104170 10.069971 10.132472 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732811 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014067 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527320 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166474 3.691032 4.104780 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146020 10.516535 11.167037 10.526937 38 H 10.057763 10.632979 12.018676 12.853069 12.391366 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896192 6.121849 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958383 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385545 9.278821 5.635477 6.817840 38 H 11.045412 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408317 9.508957 5.021410 8.084450 40 H 7.128740 6.481364 7.589254 2.755636 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866319 6.933456 6.065734 43 H 2.136404 8.009668 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090453 7.331087 5.431270 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114511 45 H 4.831146 5.527660 7.345666 6.680134 4.606807 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191309629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2996 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 835. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2126 320. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000064 0.000000406 0.000000066 2 9 0.000000245 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000040 4 8 -0.000000056 0.000000052 -0.000000111 5 7 0.000000438 -0.000000184 0.000000351 6 7 0.000000505 -0.000000413 0.000000419 7 7 0.000000712 -0.000000361 0.000000686 8 7 -0.000000203 -0.000000008 -0.000000215 9 7 -0.000000498 -0.000001760 -0.000001007 10 6 0.000000648 -0.000000433 0.000000299 11 6 0.000000727 0.000000153 0.000000668 12 6 0.000000276 0.000000096 0.000000371 13 6 0.000000032 0.000000304 0.000000139 14 6 -0.000000123 0.000000529 0.000000082 15 6 -0.000000340 0.000000654 -0.000000137 16 6 0.000000010 0.000000224 -0.000000021 17 6 -0.000000133 -0.000000004 -0.000000052 18 6 -0.000000159 -0.000000158 -0.000000226 19 6 -0.000000193 -0.000001651 -0.000000643 20 6 -0.000000201 -0.000000556 -0.000000282 21 6 -0.000000172 -0.000000699 -0.000000385 22 6 -0.000000285 -0.000001016 -0.000000498 23 6 -0.000000411 -0.000001145 -0.000000715 24 6 -0.000000392 -0.000000988 -0.000000792 25 6 -0.000000341 -0.000000686 -0.000000543 26 6 0.000000063 0.000000538 0.000000272 27 6 -0.000000033 0.000000464 0.000000073 28 6 -0.000000025 0.000000662 0.000000176 29 6 0.000000050 0.000000977 0.000000363 30 6 0.000000202 0.000001036 0.000000438 31 6 0.000000178 0.000000835 0.000000416 32 1 0.000000624 -0.000000807 0.000000374 33 1 0.000000624 0.000000247 0.000000689 34 1 -0.000000093 -0.000000106 -0.000000117 35 1 -0.000000013 0.000000691 0.000000220 36 1 -0.000000048 -0.000000055 -0.000000089 37 1 -0.000000028 -0.000000614 -0.000000239 38 1 -0.000000140 -0.000001198 -0.000000476 39 1 -0.000000474 -0.000001128 -0.000000794 40 1 -0.000000401 -0.000000522 -0.000000528 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000071 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000358 0.000000499 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000477 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000529 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 0.000000041 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= 7.09D-11 DEPred=-5.78D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.56815407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.461245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365497 10.063858 22 6 0 0.820343 5.789978 10.913497 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266328 5.347855 9.013786 25 6 0 1.326190 5.922764 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102691 33 1 0 0.819207 12.621161 3.514932 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020118 6.779551 10.485429 38 1 0 0.631358 5.743193 11.980537 39 1 0 3.191576 4.950846 8.610000 40 1 0 1.514928 5.971663 7.106317 41 1 0 1.959755 8.677238 2.417923 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485810 6.497247 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849374 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337286 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833264 6.075898 7.048694 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473594 6.123614 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081063 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298229 38 H 6.770951 10.821198 12.678311 7.984212 8.807350 39 H 7.122505 9.756669 9.744005 5.799746 7.475706 40 H 4.925969 7.377606 7.958802 3.626030 5.627435 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449571 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543033 8.796571 3.732598 4.832375 7.721765 22 C 7.268848 9.520622 4.877818 3.510173 8.339905 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376956 8.549066 4.252047 3.511258 7.359434 25 C 5.543393 7.742712 2.871082 4.833950 6.659317 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494140 5.080838 6.533952 12.828817 5.644488 29 C 6.186638 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908630 9.115409 4.073361 5.635862 8.110810 38 H 8.098103 10.329679 5.836082 3.492406 9.136794 39 H 6.639126 8.699397 4.891986 3.494772 7.502436 40 H 5.135364 7.229797 2.524960 5.648040 6.229164 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263846 8.282895 14.922185 7.144157 43 H 6.722187 6.106764 7.453147 14.707888 6.988173 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088564 6.954195 4.179703 11.327550 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411703 6.529579 6.146626 6.769436 22 C 9.262758 7.492116 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384615 6.840152 6.599872 6.599409 6.872790 25 C 7.406797 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747416 5.877623 4.951777 5.672069 37 H 8.621499 6.564197 6.821419 6.313048 7.047307 38 H 10.098405 8.352955 8.558059 8.275873 8.864002 39 H 8.636450 7.297524 6.941229 7.075229 7.214657 40 H 6.860278 5.154861 4.628413 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533757 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707078 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142001 7.057335 28 C 10.084492 10.992474 10.722788 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522982 9.381387 30 C 10.332886 11.440584 11.459996 10.364855 9.134188 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930543 8.381525 8.115126 7.353344 6.843875 33 H 9.104137 10.069946 10.132482 9.232147 8.174447 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275584 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044851 8.668637 7.394877 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064786 12.224683 12.326939 11.277440 10.014078 44 H 7.097177 8.255972 8.569510 7.792934 6.556466 45 H 5.425949 6.527294 6.827120 6.108561 4.918111 46 H 6.441719 7.429045 7.308093 6.150818 4.920390 47 H 6.779225 7.935569 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822519 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212612 7.220845 33 H 3.166491 3.691059 4.104807 4.099197 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341457 9.145994 10.516509 11.167011 10.526910 38 H 10.057742 10.632959 12.018655 12.853049 12.391345 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896221 6.121879 7.460162 8.471815 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117919 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149657 8.385488 9.278758 5.635453 6.817829 38 H 11.045392 9.135748 10.909087 7.025660 8.942893 39 H 9.444215 7.408420 9.509026 5.021433 8.084457 40 H 7.128766 6.481465 7.589327 2.755675 5.630270 41 H 3.369568 5.286247 4.249565 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262561 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090434 7.331112 5.431303 42 H 11.095783 12.250103 13.924510 11.573574 9.489890 43 H 9.732362 11.175760 13.144303 11.547112 9.237942 44 H 6.033364 7.108787 9.063414 8.307999 6.114552 45 H 4.831134 5.527605 7.345627 6.680171 4.606855 46 H 5.808383 6.877573 8.454214 6.377348 4.041411 47 H 5.372543 6.965289 8.864662 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896414 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190223512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2377 2268. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000029 0.000000367 0.000000122 2 9 0.000000319 0.000000895 0.000000535 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000075 0.000000011 0.000000003 5 7 0.000000478 0.000000040 0.000000567 6 7 0.000000471 -0.000000488 0.000000257 7 7 0.000000714 -0.000000264 0.000000601 8 7 -0.000000068 -0.000000060 -0.000000106 9 7 -0.000000395 -0.000001825 -0.000000910 10 6 0.000000611 -0.000000508 0.000000503 11 6 0.000000542 -0.000000130 0.000000439 12 6 0.000000390 0.000000213 0.000000348 13 6 0.000000063 0.000000251 0.000000152 14 6 -0.000000055 0.000000466 0.000000037 15 6 -0.000000425 0.000000705 -0.000000178 16 6 -0.000000267 0.000000361 -0.000000030 17 6 -0.000000049 0.000000038 -0.000000131 18 6 -0.000000150 -0.000000246 -0.000000114 19 6 -0.000000534 -0.000001433 -0.000000957 20 6 -0.000000216 -0.000000508 -0.000000461 21 6 -0.000000134 -0.000000767 -0.000000351 22 6 -0.000000184 -0.000001077 -0.000000505 23 6 -0.000000262 -0.000001228 -0.000000648 24 6 -0.000000384 -0.000000994 -0.000000586 25 6 -0.000000358 -0.000000623 -0.000000497 26 6 0.000000063 0.000000536 0.000000136 27 6 -0.000000052 0.000000454 0.000000098 28 6 -0.000000081 0.000000707 0.000000125 29 6 0.000000097 0.000000939 0.000000349 30 6 0.000000156 0.000001037 0.000000532 31 6 0.000000136 0.000000837 0.000000375 32 1 0.000000672 -0.000000794 0.000000419 33 1 0.000000683 0.000000266 0.000000728 34 1 -0.000000128 -0.000000052 -0.000000139 35 1 0.000000050 0.000000728 0.000000225 36 1 -0.000000113 -0.000000047 -0.000000101 37 1 -0.000000054 -0.000000670 -0.000000226 38 1 -0.000000167 -0.000001223 -0.000000533 39 1 -0.000000501 -0.000001070 -0.000000791 40 1 -0.000000361 -0.000000520 -0.000000504 41 1 -0.000000163 0.000000250 -0.000000053 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000269 0.000001268 0.000000618 44 1 0.000000449 0.000000334 0.000000566 45 1 0.000000327 -0.000000012 0.000000302 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000461 0.000000798 -0.000000226 48 1 -0.000000371 0.000000840 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 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= -3.59D-11 DEPred=-1.46D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.08725692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.281276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949385 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365465 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922800 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102703 33 1 0 0.819233 12.621143 3.514914 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950911 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261072 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611652 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807381 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627382 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543357 7.742671 2.871079 4.833950 6.659274 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073367 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639072 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381618 6.411724 6.529591 6.146630 6.769433 22 C 9.262776 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384581 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821441 6.313056 7.047301 38 H 10.098438 8.352982 8.558075 8.275878 8.863998 39 H 8.636396 7.297495 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060144 8.909871 7.156915 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115107 7.353295 6.843829 33 H 9.104162 10.069965 10.132475 9.232116 8.174417 34 H 5.107215 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622098 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909121 7.025673 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128747 6.481391 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431280 42 H 11.095784 12.250123 13.924526 11.573558 9.489873 43 H 9.732364 11.175781 13.144318 11.547097 9.237926 44 H 6.033376 7.108827 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190931080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2367 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 761. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000398 0.000000063 2 9 0.000000237 0.000000922 0.000000537 3 9 -0.000000173 0.000000606 0.000000050 4 8 -0.000000052 0.000000063 -0.000000127 5 7 0.000000348 -0.000000120 0.000000247 6 7 0.000000611 -0.000000454 0.000000554 7 7 0.000000588 -0.000000413 0.000000654 8 7 -0.000000147 -0.000000024 -0.000000217 9 7 -0.000000432 -0.000001804 -0.000000946 10 6 0.000000636 -0.000000417 0.000000264 11 6 0.000000865 0.000000238 0.000000660 12 6 0.000000247 0.000000029 0.000000354 13 6 0.000000040 0.000000307 0.000000150 14 6 -0.000000113 0.000000520 0.000000093 15 6 -0.000000344 0.000000657 -0.000000134 16 6 -0.000000114 0.000000249 -0.000000048 17 6 -0.000000123 0.000000003 -0.000000087 18 6 -0.000000185 -0.000000171 -0.000000158 19 6 -0.000000479 -0.000001472 -0.000000904 20 6 -0.000000201 -0.000000540 -0.000000321 21 6 -0.000000137 -0.000000726 -0.000000319 22 6 -0.000000130 -0.000001082 -0.000000544 23 6 -0.000000329 -0.000001194 -0.000000640 24 6 -0.000000412 -0.000001007 -0.000000618 25 6 -0.000000281 -0.000000719 -0.000000514 26 6 0.000000067 0.000000533 0.000000288 27 6 -0.000000018 0.000000457 0.000000063 28 6 -0.000000027 0.000000671 0.000000150 29 6 0.000000057 0.000000966 0.000000373 30 6 0.000000206 0.000001036 0.000000431 31 6 0.000000168 0.000000850 0.000000396 32 1 0.000000623 -0.000000814 0.000000383 33 1 0.000000632 0.000000226 0.000000717 34 1 -0.000000094 -0.000000112 -0.000000105 35 1 -0.000000006 0.000000692 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000611 -0.000000243 38 1 -0.000000157 -0.000001192 -0.000000522 39 1 -0.000000512 -0.000001100 -0.000000800 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000120 0.000000226 -0.000000055 42 1 0.000000069 0.000001117 0.000000414 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000438 0.000000371 0.000000503 45 1 0.000000340 -0.000000012 0.000000353 46 1 -0.000000486 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000372 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 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 0.000000039 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= -1.00D-11 DEPred=-8.28D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.60878522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.908779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201913 11.975029 10 6 0 3.039173 11.819618 5.596135 11 6 0 1.470159 12.222812 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378001 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264258 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820345 5.789979 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347850 9.013786 25 6 0 1.326189 5.922760 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875808 6.102688 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020115 6.779556 10.485430 38 1 0 0.631360 5.743197 11.980537 39 1 0 3.191573 4.950839 8.609999 40 1 0 1.514925 5.971657 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 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6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147321 25 C 4.981841 7.997380 8.968453 4.473595 6.123619 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837449 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678309 7.984211 8.807350 39 H 7.122505 9.756671 9.744007 5.799748 7.475713 40 H 4.925969 7.377608 7.958804 3.626033 5.627442 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186730 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962274 0.000000 11 C 2.203732 1.321983 5.672340 11.349285 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242646 7.370882 1.378628 6.862795 6.549243 19 C 8.252537 10.400555 6.487082 1.163107 9.112924 20 C 5.632515 7.872641 2.462875 5.393381 6.856322 21 C 6.543035 8.796573 3.732598 4.832374 7.721767 22 C 7.268850 9.520624 4.877818 3.510173 8.339909 23 C 7.197322 9.410070 5.090055 2.592275 8.176548 24 C 6.376963 8.549075 4.252047 3.511258 7.359443 25 C 5.543400 7.742719 2.871082 4.833950 6.659325 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406732 4.500222 5.184423 11.515257 4.793930 28 C 5.494138 5.080837 6.533952 12.828817 5.644486 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359926 9.665668 1.081882 33 H 3.232569 2.148952 6.167530 12.293748 3.146768 34 H 3.251704 5.040940 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115408 4.073360 5.635861 8.110810 38 H 8.098104 10.329680 5.836082 3.492405 9.136796 39 H 6.639135 8.699408 4.891986 3.494772 7.502448 40 H 5.135373 7.229807 2.524960 5.648040 6.229175 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135011 6.263844 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707888 6.988170 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386761 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492115 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384621 6.840155 6.599874 6.599409 6.872788 25 C 7.406802 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922525 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621497 6.564194 6.821417 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636458 7.297527 6.941231 7.075228 7.214655 40 H 6.860286 5.154865 4.628416 4.613570 4.790849 41 H 4.034900 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769880 7.943548 7.060155 8.909901 7.156932 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701208 9.609093 9.364006 8.142003 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364856 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930546 8.381529 8.115134 7.353354 6.843885 33 H 9.104137 10.069947 10.132485 9.232152 8.174452 34 H 5.107204 6.002228 5.849499 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275584 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251584 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097175 8.255970 8.569510 7.792936 6.556468 45 H 5.425947 6.527292 6.827120 6.108563 4.918113 46 H 6.441719 7.429044 7.308092 6.150815 4.920388 47 H 6.779225 7.935568 8.090674 7.125545 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145993 10.516507 11.167010 10.526908 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148514 8.179884 9.462095 10.598645 10.582431 40 H 5.896223 6.121881 7.460164 8.471816 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977361 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149655 8.385489 9.278755 5.635452 6.817829 38 H 11.045391 9.135750 10.909086 7.025659 8.942893 39 H 9.444216 7.408433 9.509033 5.021435 8.084457 40 H 7.128768 6.481477 7.589334 2.755678 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995262 4.866338 6.933454 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598618 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090432 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108783 9.063412 8.308002 6.114555 45 H 4.831132 5.527602 7.345625 6.680174 4.606859 46 H 5.808383 6.877573 8.454213 6.377345 4.041408 47 H 5.372544 6.965290 8.864662 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087619 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189923247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3173 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2287 256. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000002 0.000000374 0.000000129 2 9 0.000000331 0.000000892 0.000000526 3 9 -0.000000121 0.000000588 0.000000021 4 8 -0.000000088 0.000000011 0.000000015 5 7 0.000000527 -0.000000035 0.000000630 6 7 0.000000372 -0.000000403 0.000000138 7 7 0.000000841 -0.000000173 0.000000577 8 7 -0.000000099 -0.000000047 -0.000000115 9 7 -0.000000419 -0.000001810 -0.000000932 10 6 0.000000595 -0.000000591 0.000000562 11 6 0.000000431 -0.000000235 0.000000512 12 6 0.000000448 0.000000256 0.000000359 13 6 0.000000074 0.000000293 0.000000148 14 6 -0.000000062 0.000000472 0.000000032 15 6 -0.000000420 0.000000697 -0.000000182 16 6 -0.000000196 0.000000318 0.000000023 17 6 -0.000000057 0.000000027 -0.000000112 18 6 -0.000000147 -0.000000221 -0.000000189 19 6 -0.000000449 -0.000001486 -0.000000880 20 6 -0.000000220 -0.000000512 -0.000000442 21 6 -0.000000161 -0.000000755 -0.000000353 22 6 -0.000000224 -0.000001059 -0.000000495 23 6 -0.000000261 -0.000001229 -0.000000640 24 6 -0.000000385 -0.000000987 -0.000000642 25 6 -0.000000358 -0.000000619 -0.000000530 26 6 0.000000063 0.000000529 0.000000120 27 6 -0.000000075 0.000000459 0.000000117 28 6 -0.000000071 0.000000691 0.000000149 29 6 0.000000091 0.000000948 0.000000333 30 6 0.000000141 0.000001040 0.000000542 31 6 0.000000148 0.000000821 0.000000401 32 1 0.000000688 -0.000000782 0.000000414 33 1 0.000000666 0.000000292 0.000000689 34 1 -0.000000124 -0.000000051 -0.000000148 35 1 0.000000046 0.000000727 0.000000221 36 1 -0.000000108 -0.000000046 -0.000000101 37 1 -0.000000049 -0.000000671 -0.000000234 38 1 -0.000000171 -0.000001226 -0.000000517 39 1 -0.000000488 -0.000001072 -0.000000795 40 1 -0.000000367 -0.000000514 -0.000000492 41 1 -0.000000165 0.000000255 -0.000000060 42 1 0.000000072 0.000001133 0.000000384 43 1 0.000000266 0.000001270 0.000000616 44 1 0.000000452 0.000000326 0.000000565 45 1 0.000000328 -0.000000008 0.000000276 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 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 0.000000036 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= -1.14D-11 DEPred=-9.91D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.40514537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.548974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690774 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596145 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192076 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807379 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472443 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632505 7.872630 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575042 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329710 5.836085 3.492405 9.136822 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135303 7.229729 2.524955 5.648040 6.229096 41 H 4.196353 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144171 43 H 6.722196 6.106773 7.453148 14.707888 6.988185 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596456 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621544 6.564233 6.821440 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154826 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301361 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149166 7.886786 32 H 7.930557 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132474 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548877 5.221555 5.207273 37 H 9.149677 8.385526 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508975 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108826 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191302325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000071 0.000000415 0.000000037 2 9 0.000000236 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000043 4 8 -0.000000079 0.000000066 -0.000000118 5 7 0.000000518 -0.000000064 0.000000260 6 7 0.000000518 -0.000000408 0.000000468 7 7 0.000000591 -0.000000295 0.000000526 8 7 -0.000000209 -0.000000028 -0.000000149 9 7 -0.000000459 -0.000001787 -0.000000971 10 6 0.000000629 -0.000000581 0.000000425 11 6 0.000000701 0.000000134 0.000000685 12 6 0.000000276 0.000000063 0.000000371 13 6 0.000000054 0.000000325 0.000000129 14 6 -0.000000124 0.000000523 0.000000075 15 6 -0.000000331 0.000000654 -0.000000138 16 6 -0.000000035 0.000000241 -0.000000040 17 6 -0.000000077 -0.000000015 -0.000000066 18 6 -0.000000127 -0.000000168 -0.000000217 19 6 -0.000000328 -0.000001566 -0.000000766 20 6 -0.000000216 -0.000000541 -0.000000313 21 6 -0.000000130 -0.000000721 -0.000000375 22 6 -0.000000217 -0.000001049 -0.000000521 23 6 -0.000000396 -0.000001151 -0.000000698 24 6 -0.000000411 -0.000000985 -0.000000725 25 6 -0.000000323 -0.000000704 -0.000000496 26 6 0.000000067 0.000000529 0.000000290 27 6 -0.000000052 0.000000468 0.000000087 28 6 -0.000000016 0.000000658 0.000000166 29 6 0.000000053 0.000000976 0.000000358 30 6 0.000000193 0.000001042 0.000000435 31 6 0.000000204 0.000000819 0.000000419 32 1 0.000000660 -0.000000792 0.000000385 33 1 0.000000670 0.000000225 0.000000729 34 1 -0.000000086 -0.000000108 -0.000000117 35 1 -0.000000014 0.000000687 0.000000223 36 1 -0.000000062 -0.000000060 -0.000000073 37 1 -0.000000052 -0.000000623 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000504 39 1 -0.000000487 -0.000001100 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000533 41 1 -0.000000118 0.000000226 -0.000000064 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000360 0.000000503 45 1 0.000000334 -0.000000009 0.000000339 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000528 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 0.000000025 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= -2.73D-12 DEPred=-9.55D-12 R= 2.86D-01 Trust test= 2.86D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.75594805D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 -0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.528042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222806 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266333 5.347866 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102690 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779528 10.485427 38 1 0 0.631348 5.743171 11.980534 39 1 0 3.191586 4.950867 8.610003 40 1 0 1.514937 5.971684 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444969 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212568 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272002 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075903 7.048705 22 C 6.074299 9.959003 11.629705 6.963134 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317123 9.905934 5.611660 7.147309 25 C 4.981842 7.997376 8.968449 4.473589 6.123606 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298246 38 H 6.770950 10.821204 12.678316 7.984218 8.807364 39 H 7.122506 9.756664 9.743998 5.799740 7.475693 40 H 4.925970 7.377600 7.958794 3.626020 5.627419 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573534 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186726 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365092 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400550 6.487083 1.163107 9.112918 20 C 5.632514 7.872639 2.462875 5.393382 6.856319 21 C 6.543045 8.796583 3.732599 4.832374 7.721777 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410065 5.090055 2.592275 8.176543 24 C 6.376948 8.549057 4.252047 3.511258 7.359425 25 C 5.543384 7.742702 2.871081 4.833950 6.659307 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536348 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665661 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908648 9.115429 4.073363 5.635861 8.110831 38 H 8.098118 10.329697 5.836083 3.492406 9.136812 39 H 6.639112 8.699379 4.891985 3.494772 7.502419 40 H 5.135345 7.229777 2.524958 5.648040 6.229144 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930555 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384607 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877623 4.951777 5.672068 37 H 8.621518 6.564211 6.821427 6.313051 7.047305 38 H 10.098420 8.352965 8.558065 8.275875 8.864000 39 H 8.636435 7.297514 6.941223 7.075227 7.214659 40 H 6.860260 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909894 7.156928 33 H 5.732498 7.626439 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142267 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886792 32 H 7.930556 8.381537 8.115127 7.353334 6.843865 33 H 9.104148 10.069956 10.132482 9.232139 8.174439 34 H 5.107208 6.002232 5.849499 4.732822 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925692 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097184 8.255978 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108556 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813450 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166486 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341464 9.146001 10.516516 11.167018 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179876 9.462087 10.598638 10.582424 40 H 5.896213 6.121870 7.460154 8.471808 8.316549 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548866 5.221554 5.207273 37 H 9.149665 8.385509 9.278776 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942895 39 H 9.444209 7.408401 9.509012 5.021427 8.084454 40 H 7.128759 6.481444 7.589310 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331105 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114541 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372541 6.965282 8.864656 7.544049 5.156752 48 H 6.703194 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190095750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2809 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000028 0.000000384 0.000000105 2 9 0.000000303 0.000000898 0.000000549 3 9 -0.000000141 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000010 5 7 0.000000472 -0.000000059 0.000000517 6 7 0.000000457 -0.000000406 0.000000248 7 7 0.000000758 -0.000000233 0.000000582 8 7 -0.000000144 -0.000000040 -0.000000126 9 7 -0.000000467 -0.000001781 -0.000000976 10 6 0.000000602 -0.000000560 0.000000511 11 6 0.000000582 -0.000000104 0.000000561 12 6 0.000000366 0.000000172 0.000000363 13 6 0.000000068 0.000000298 0.000000143 14 6 -0.000000070 0.000000503 0.000000046 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000112 0.000000289 0.000000009 17 6 -0.000000071 0.000000002 -0.000000082 18 6 -0.000000144 -0.000000195 -0.000000213 19 6 -0.000000264 -0.000001600 -0.000000713 20 6 -0.000000219 -0.000000528 -0.000000385 21 6 -0.000000158 -0.000000744 -0.000000395 22 6 -0.000000306 -0.000001026 -0.000000476 23 6 -0.000000361 -0.000001170 -0.000000708 24 6 -0.000000373 -0.000000976 -0.000000757 25 6 -0.000000376 -0.000000625 -0.000000519 26 6 0.000000037 0.000000540 0.000000176 27 6 -0.000000048 0.000000461 0.000000085 28 6 -0.000000053 0.000000681 0.000000152 29 6 0.000000078 0.000000957 0.000000343 30 6 0.000000169 0.000001039 0.000000495 31 6 0.000000162 0.000000820 0.000000404 32 1 0.000000666 -0.000000784 0.000000399 33 1 0.000000654 0.000000270 0.000000686 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000723 0.000000215 36 1 -0.000000089 -0.000000047 -0.000000102 37 1 -0.000000043 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000368 -0.000000508 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001265 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000297 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000028 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= 2.00D-11 DEPred=-3.53D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.65462778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.684858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039183 11.819601 5.596143 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365457 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819239 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069884 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743123 11.980529 39 1 0 3.191614 4.950927 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261074 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631361 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175141 10 C 7.212570 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075913 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317114 9.905926 5.611649 7.147281 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298283 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377584 7.958777 3.625993 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153642 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573533 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376914 8.549015 4.252045 3.511258 7.359382 25 C 5.543348 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717067 8.197396 37 H 6.908681 9.115469 4.073368 5.635860 8.110866 38 H 8.098141 10.329722 5.836086 3.492406 9.136835 39 H 6.639060 8.699315 4.891982 3.494773 7.502355 40 H 5.135287 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872799 25 C 7.406755 5.641332 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621558 6.564244 6.821446 6.313057 7.047300 38 H 10.098447 8.352989 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214670 40 H 6.860205 5.154815 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060144 8.909869 7.156915 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381543 8.115105 7.353285 6.843819 33 H 9.104168 10.069971 10.132474 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014067 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166475 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146019 10.516533 11.167036 10.526935 38 H 10.057762 10.632978 12.018674 12.853068 12.391364 39 H 8.148490 8.179860 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385542 9.278817 5.635475 6.817839 38 H 11.045411 9.135787 10.909130 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589260 2.755639 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995285 4.866319 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307967 6.114514 45 H 4.831144 5.527656 7.345663 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190907399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2274 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1100 308. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000076 0.000000408 0.000000052 2 9 0.000000246 0.000000918 0.000000531 3 9 -0.000000160 0.000000602 0.000000036 4 8 -0.000000067 0.000000058 -0.000000115 5 7 0.000000473 -0.000000156 0.000000331 6 7 0.000000497 -0.000000382 0.000000399 7 7 0.000000706 -0.000000320 0.000000630 8 7 -0.000000217 -0.000000000 -0.000000216 9 7 -0.000000472 -0.000001777 -0.000000983 10 6 0.000000636 -0.000000513 0.000000373 11 6 0.000000679 0.000000112 0.000000684 12 6 0.000000289 0.000000102 0.000000380 13 6 0.000000040 0.000000323 0.000000135 14 6 -0.000000129 0.000000530 0.000000081 15 6 -0.000000331 0.000000649 -0.000000139 16 6 0.000000027 0.000000220 -0.000000009 17 6 -0.000000133 -0.000000006 -0.000000051 18 6 -0.000000151 -0.000000152 -0.000000252 19 6 -0.000000394 -0.000001527 -0.000000826 20 6 -0.000000195 -0.000000558 -0.000000280 21 6 -0.000000143 -0.000000721 -0.000000351 22 6 -0.000000148 -0.000001083 -0.000000539 23 6 -0.000000369 -0.000001167 -0.000000677 24 6 -0.000000405 -0.000000997 -0.000000643 25 6 -0.000000301 -0.000000709 -0.000000516 26 6 0.000000061 0.000000538 0.000000270 27 6 -0.000000053 0.000000469 0.000000089 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000046 0.000000982 0.000000355 30 6 0.000000192 0.000001040 0.000000440 31 6 0.000000200 0.000000816 0.000000431 32 1 0.000000642 -0.000000798 0.000000379 33 1 0.000000631 0.000000244 0.000000687 34 1 -0.000000090 -0.000000106 -0.000000117 35 1 -0.000000015 0.000000687 0.000000221 36 1 -0.000000054 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000154 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000399 -0.000000506 -0.000000537 41 1 -0.000000120 0.000000229 -0.000000067 42 1 0.000000071 0.000001118 0.000000405 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000499 45 1 0.000000338 -0.000000010 0.000000327 46 1 -0.000000493 0.000000476 -0.000000322 47 1 -0.000000480 0.000000813 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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= 2.27D-12 DEPred=-6.68D-12 R=-3.40D-01 Trust test=-3.40D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.14466671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14128 D30 0.92354 -0.00000 0.00000 0.00000 0.00000 0.92354 D31 3.03864 0.00000 0.00000 0.00000 0.00000 3.03865 D32 -1.13049 0.00000 0.00000 0.00000 0.00000 -1.13049 D33 3.05285 -0.00000 0.00000 0.00000 0.00000 3.05286 D34 -1.11523 -0.00000 0.00000 0.00000 0.00000 -1.11523 D35 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D36 -1.14330 -0.00000 0.00000 0.00000 0.00000 -1.14329 D37 0.97181 -0.00000 0.00000 0.00000 0.00000 0.97181 D38 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D39 -1.05583 0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 -0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 -0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.502827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092799 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020133 6.779518 10.485426 38 1 0 0.631343 5.743163 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514942 5.971694 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497249 3.634456 47 1 0 -2.261068 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377597 7.958791 3.626015 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672337 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252529 10.400544 6.487083 1.163107 9.112913 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376940 8.549048 4.252046 3.511258 7.359415 25 C 5.543376 7.742693 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665653 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897803 8.927703 3.350617 7.717064 8.197396 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639100 8.699366 4.891984 3.494772 7.502405 40 H 5.135333 7.229764 2.524957 5.648040 6.229130 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636424 7.297509 6.941220 7.075226 7.214662 40 H 6.860249 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909887 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722788 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115121 7.353323 6.843855 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090677 7.125553 5.813453 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391353 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408385 9.509002 5.021424 8.084454 40 H 7.128756 6.481429 7.589300 2.755659 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995271 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095783 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063428 8.307985 6.114535 45 H 4.831138 5.527627 7.345642 6.680156 4.606836 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190329562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2975 2765. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000389 0.000000100 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000132 0.000000594 0.000000024 4 8 -0.000000086 0.000000013 -0.000000000 5 7 0.000000578 -0.000000054 0.000000578 6 7 0.000000370 -0.000000392 0.000000165 7 7 0.000000813 -0.000000176 0.000000561 8 7 -0.000000159 -0.000000036 -0.000000120 9 7 -0.000000414 -0.000001814 -0.000000928 10 6 0.000000598 -0.000000606 0.000000561 11 6 0.000000447 -0.000000177 0.000000551 12 6 0.000000400 0.000000225 0.000000373 13 6 0.000000065 0.000000297 0.000000131 14 6 -0.000000069 0.000000501 0.000000038 15 6 -0.000000392 0.000000682 -0.000000174 16 6 -0.000000092 0.000000287 0.000000017 17 6 -0.000000068 0.000000007 -0.000000083 18 6 -0.000000136 -0.000000196 -0.000000228 19 6 -0.000000508 -0.000001450 -0.000000932 20 6 -0.000000217 -0.000000528 -0.000000392 21 6 -0.000000148 -0.000000752 -0.000000345 22 6 -0.000000171 -0.000001084 -0.000000521 23 6 -0.000000268 -0.000001226 -0.000000631 24 6 -0.000000392 -0.000000989 -0.000000603 25 6 -0.000000334 -0.000000646 -0.000000519 26 6 0.000000047 0.000000537 0.000000161 27 6 -0.000000066 0.000000465 0.000000103 28 6 -0.000000055 0.000000677 0.000000165 29 6 0.000000079 0.000000960 0.000000333 30 6 0.000000159 0.000001042 0.000000506 31 6 0.000000167 0.000000809 0.000000420 32 1 0.000000686 -0.000000777 0.000000405 33 1 0.000000670 0.000000277 0.000000689 34 1 -0.000000118 -0.000000059 -0.000000141 35 1 0.000000024 0.000000721 0.000000215 36 1 -0.000000093 -0.000000050 -0.000000095 37 1 -0.000000055 -0.000000659 -0.000000235 38 1 -0.000000170 -0.000001222 -0.000000527 39 1 -0.000000498 -0.000001070 -0.000000794 40 1 -0.000000375 -0.000000507 -0.000000507 41 1 -0.000000154 0.000000251 -0.000000069 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000334 0.000000539 45 1 0.000000328 -0.000000014 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000471 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000529 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 0.000000030 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= -2.59D-11 DEPred=-4.50D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.49791062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.589157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201931 11.975032 10 6 0 3.039185 11.819599 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365455 10.063854 22 6 0 0.820324 5.789939 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347905 9.013794 25 6 0 1.326212 5.922812 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514910 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020157 6.779470 10.485422 38 1 0 0.631322 5.743119 11.980528 39 1 0 3.191617 4.950934 8.610012 40 1 0 1.514966 5.971743 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317114 9.905925 5.611648 7.147278 25 C 4.981844 7.997367 8.968440 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837475 4.794719 3.124972 33 H 6.782703 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363609 6.578020 7.298285 38 H 6.770949 10.821218 12.678330 7.984231 8.807390 39 H 7.122508 9.756648 9.743982 5.799720 7.475645 40 H 4.925974 7.377582 7.958775 3.625991 5.627364 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276837 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242638 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197304 9.410046 5.090056 2.592275 8.176521 24 C 6.376909 8.549009 4.252045 3.511258 7.359376 25 C 5.543343 7.742657 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908684 9.115472 4.073368 5.635860 8.110868 38 H 8.098141 10.329723 5.836087 3.492405 9.136835 39 H 6.639053 8.699307 4.891982 3.494772 7.502346 40 H 5.135280 7.229705 2.524953 5.648040 6.229070 41 H 4.196356 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599407 6.872800 25 C 7.406751 5.641330 5.344382 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621561 6.564247 6.821448 6.313058 7.047299 38 H 10.098448 8.352990 8.558079 8.275880 8.863997 39 H 8.636376 7.297485 6.941205 7.075224 7.214671 40 H 6.860198 5.154812 4.628381 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156911 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992486 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115100 7.353277 6.843812 33 H 9.104170 10.069971 10.132473 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922300 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097208 8.255997 8.569514 7.792916 6.556447 45 H 5.425981 6.527319 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166475 3.691032 4.104780 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146020 10.516534 11.167037 10.526936 38 H 10.057763 10.632979 12.018675 12.853069 12.391365 39 H 8.148489 8.179858 9.462070 10.598621 10.582408 40 H 5.896192 6.121849 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149684 8.385544 9.278821 5.635477 6.817840 38 H 11.045412 9.135787 10.909131 7.025677 8.942900 39 H 9.444193 7.408318 9.508958 5.021410 8.084450 40 H 7.128740 6.481365 7.589254 2.755636 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866320 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331087 5.431271 42 H 11.095784 12.250129 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547091 9.237919 44 H 6.033381 7.108840 9.063452 8.307965 6.114511 45 H 4.831146 5.527660 7.345666 6.680135 4.606807 46 H 5.808378 6.877565 8.454209 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191297528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2207 1115. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000062 0.000000405 0.000000066 2 9 0.000000245 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000041 4 8 -0.000000056 0.000000053 -0.000000111 5 7 0.000000436 -0.000000182 0.000000350 6 7 0.000000507 -0.000000414 0.000000421 7 7 0.000000710 -0.000000362 0.000000686 8 7 -0.000000202 -0.000000008 -0.000000215 9 7 -0.000000497 -0.000001761 -0.000001006 10 6 0.000000648 -0.000000432 0.000000299 11 6 0.000000729 0.000000153 0.000000667 12 6 0.000000275 0.000000096 0.000000371 13 6 0.000000032 0.000000304 0.000000139 14 6 -0.000000123 0.000000529 0.000000082 15 6 -0.000000341 0.000000654 -0.000000137 16 6 0.000000006 0.000000225 -0.000000022 17 6 -0.000000133 -0.000000004 -0.000000052 18 6 -0.000000159 -0.000000159 -0.000000224 19 6 -0.000000198 -0.000001648 -0.000000648 20 6 -0.000000201 -0.000000556 -0.000000283 21 6 -0.000000171 -0.000000700 -0.000000383 22 6 -0.000000282 -0.000001018 -0.000000499 23 6 -0.000000409 -0.000001146 -0.000000714 24 6 -0.000000393 -0.000000988 -0.000000788 25 6 -0.000000340 -0.000000686 -0.000000543 26 6 0.000000063 0.000000538 0.000000272 27 6 -0.000000033 0.000000463 0.000000073 28 6 -0.000000025 0.000000662 0.000000176 29 6 0.000000050 0.000000976 0.000000363 30 6 0.000000202 0.000001036 0.000000438 31 6 0.000000177 0.000000836 0.000000415 32 1 0.000000624 -0.000000807 0.000000374 33 1 0.000000624 0.000000246 0.000000689 34 1 -0.000000093 -0.000000106 -0.000000117 35 1 -0.000000013 0.000000691 0.000000221 36 1 -0.000000049 -0.000000055 -0.000000089 37 1 -0.000000029 -0.000000614 -0.000000239 38 1 -0.000000141 -0.000001199 -0.000000477 39 1 -0.000000475 -0.000001127 -0.000000794 40 1 -0.000000401 -0.000000521 -0.000000529 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000358 0.000000500 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000487 0.000000475 -0.000000321 47 1 -0.000000477 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000529 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 0.000000041 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= 6.64D-11 DEPred=-5.59D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.45232025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.411579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386544 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690754 12.639409 4.570856 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765259 4.201918 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124251 6.435522 8.682215 21 6 0 -0.110072 6.365497 10.063858 22 6 0 0.820343 5.789978 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266328 5.347855 9.013786 25 6 0 1.326191 5.922765 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875803 6.102691 33 1 0 0.819207 12.621160 3.514932 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020118 6.779550 10.485428 38 1 0 0.631358 5.743192 11.980537 39 1 0 3.191577 4.950847 8.610000 40 1 0 1.514928 5.971664 7.106317 41 1 0 1.959755 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255090 10.114671 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849374 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337286 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175149 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833264 6.075899 7.048694 22 C 6.074299 9.958999 11.629702 6.963130 7.959502 23 C 6.765144 10.226126 11.210975 6.768345 8.007227 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473594 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081063 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424023 8.743916 11.363585 6.577993 7.298229 38 H 6.770951 10.821198 12.678311 7.984212 8.807351 39 H 7.122505 9.756669 9.744005 5.799746 7.475705 40 H 4.925969 7.377606 7.958802 3.626030 5.627434 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494983 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438602 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252532 10.400549 6.487083 1.163107 9.112917 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543034 8.796572 3.732598 4.832375 7.721765 22 C 7.268848 9.520622 4.877818 3.510173 8.339906 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376955 8.549066 4.252047 3.511258 7.359434 25 C 5.543392 7.742711 2.871082 4.833950 6.659316 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494141 5.080838 6.533952 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665659 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908630 9.115410 4.073361 5.635862 8.110811 38 H 8.098103 10.329680 5.836082 3.492406 9.136795 39 H 6.639126 8.699396 4.891986 3.494772 7.502436 40 H 5.135363 7.229796 2.524960 5.648040 6.229163 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263846 8.282895 14.922185 7.144157 43 H 6.722187 6.106764 7.453147 14.707888 6.988173 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088564 6.954195 4.179703 11.327550 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213433 4.789385 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933880 5.478597 21 C 8.381594 6.411703 6.529579 6.146626 6.769436 22 C 9.262758 7.492116 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384615 6.840152 6.599872 6.599409 6.872790 25 C 7.406796 5.641355 5.344397 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621500 6.564197 6.821419 6.313048 7.047307 38 H 10.098405 8.352955 8.558059 8.275873 8.864002 39 H 8.636449 7.297523 6.941229 7.075228 7.214657 40 H 6.860277 5.154860 4.628413 4.613570 4.790851 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482428 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079494 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142001 7.057335 28 C 10.084492 10.992474 10.722788 9.478709 8.418517 29 C 10.848524 11.856182 11.712665 10.522982 9.381387 30 C 10.332886 11.440584 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149175 7.886795 32 H 7.930543 8.381525 8.115125 7.353343 6.843875 33 H 9.104138 10.069947 10.132481 9.232146 8.174447 34 H 5.107204 6.002229 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044851 8.668637 7.394876 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064786 12.224683 12.326939 11.277440 10.014078 44 H 7.097177 8.255972 8.569510 7.792934 6.556466 45 H 5.425949 6.527294 6.827120 6.108561 4.918110 46 H 6.441719 7.429045 7.308094 6.150818 4.920391 47 H 6.779225 7.935568 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212613 7.220845 33 H 3.166491 3.691058 4.104806 4.099196 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341457 9.145994 10.516509 11.167011 10.526910 38 H 10.057742 10.632959 12.018656 12.853049 12.391345 39 H 8.148512 8.179882 9.462093 10.598644 10.582430 40 H 5.896221 6.121878 7.460161 8.471814 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977359 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149657 8.385489 9.278758 5.635453 6.817829 38 H 11.045392 9.135748 10.909088 7.025660 8.942894 39 H 9.444214 7.408419 9.509025 5.021433 8.084456 40 H 7.128766 6.481464 7.589326 2.755675 5.630270 41 H 3.369568 5.286247 4.249564 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746285 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331112 5.431302 42 H 11.095783 12.250103 13.924510 11.573574 9.489890 43 H 9.732362 11.175760 13.144303 11.547112 9.237942 44 H 6.033364 7.108787 9.063414 8.307999 6.114551 45 H 4.831134 5.527605 7.345627 6.680170 4.606855 46 H 5.808383 6.877573 8.454214 6.377348 4.041412 47 H 5.372543 6.965288 8.864661 7.544045 5.156745 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190234477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2420 1730. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000368 0.000000122 2 9 0.000000319 0.000000895 0.000000535 3 9 -0.000000131 0.000000590 0.000000031 4 8 -0.000000075 0.000000012 0.000000003 5 7 0.000000479 0.000000038 0.000000565 6 7 0.000000471 -0.000000487 0.000000258 7 7 0.000000714 -0.000000263 0.000000600 8 7 -0.000000069 -0.000000060 -0.000000106 9 7 -0.000000396 -0.000001825 -0.000000911 10 6 0.000000611 -0.000000510 0.000000502 11 6 0.000000543 -0.000000129 0.000000442 12 6 0.000000389 0.000000212 0.000000349 13 6 0.000000064 0.000000252 0.000000152 14 6 -0.000000055 0.000000467 0.000000037 15 6 -0.000000425 0.000000704 -0.000000178 16 6 -0.000000264 0.000000360 -0.000000029 17 6 -0.000000049 0.000000037 -0.000000130 18 6 -0.000000150 -0.000000245 -0.000000115 19 6 -0.000000530 -0.000001436 -0.000000953 20 6 -0.000000217 -0.000000508 -0.000000459 21 6 -0.000000134 -0.000000767 -0.000000352 22 6 -0.000000185 -0.000001076 -0.000000505 23 6 -0.000000263 -0.000001227 -0.000000649 24 6 -0.000000384 -0.000000993 -0.000000589 25 6 -0.000000358 -0.000000623 -0.000000497 26 6 0.000000063 0.000000536 0.000000137 27 6 -0.000000052 0.000000454 0.000000098 28 6 -0.000000081 0.000000706 0.000000126 29 6 0.000000096 0.000000940 0.000000349 30 6 0.000000156 0.000001037 0.000000531 31 6 0.000000137 0.000000836 0.000000376 32 1 0.000000673 -0.000000794 0.000000419 33 1 0.000000683 0.000000266 0.000000728 34 1 -0.000000128 -0.000000052 -0.000000140 35 1 0.000000049 0.000000728 0.000000225 36 1 -0.000000112 -0.000000047 -0.000000101 37 1 -0.000000054 -0.000000670 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000532 39 1 -0.000000501 -0.000001070 -0.000000791 40 1 -0.000000361 -0.000000520 -0.000000504 41 1 -0.000000162 0.000000250 -0.000000054 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000449 0.000000334 0.000000565 45 1 0.000000327 -0.000000012 0.000000302 46 1 -0.000000454 0.000000476 -0.000000307 47 1 -0.000000461 0.000000798 -0.000000225 48 1 -0.000000371 0.000000840 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000032 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= -9.09D-11 DEPred=-1.41D-11 R= 6.44D+00 Trust test= 6.44D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.01877416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.992484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639390 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280607 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789948 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993493 11.875791 6.102702 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779490 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950910 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984227 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276844 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112900 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742671 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115456 4.073366 5.635860 8.110854 38 H 8.098132 10.329712 5.836086 3.492406 9.136825 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135302 7.229729 2.524955 5.648040 6.229095 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271201 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840136 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821441 6.313056 7.047301 38 H 10.098437 8.352982 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860219 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909871 7.156915 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701221 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886785 32 H 7.930560 8.381537 8.115108 7.353295 6.843829 33 H 9.104162 10.069965 10.132475 9.232116 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922298 12.749784 11.539429 10.419763 43 H 11.064798 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918093 46 H 6.441716 7.429044 7.308098 6.150828 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341478 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391361 39 H 8.148495 8.179865 9.462076 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149678 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909121 7.025673 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128747 6.481392 7.589273 2.755646 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807148 10.090449 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033376 7.108826 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680144 4.606820 46 H 5.808379 6.877567 8.454210 6.377362 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190922002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2979 2771. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000398 0.000000063 2 9 0.000000238 0.000000922 0.000000536 3 9 -0.000000172 0.000000605 0.000000050 4 8 -0.000000052 0.000000062 -0.000000126 5 7 0.000000352 -0.000000121 0.000000253 6 7 0.000000606 -0.000000452 0.000000547 7 7 0.000000594 -0.000000409 0.000000653 8 7 -0.000000148 -0.000000023 -0.000000218 9 7 -0.000000432 -0.000001804 -0.000000946 10 6 0.000000636 -0.000000420 0.000000268 11 6 0.000000858 0.000000231 0.000000660 12 6 0.000000250 0.000000033 0.000000355 13 6 0.000000039 0.000000307 0.000000149 14 6 -0.000000113 0.000000519 0.000000093 15 6 -0.000000344 0.000000657 -0.000000134 16 6 -0.000000112 0.000000249 -0.000000047 17 6 -0.000000124 0.000000003 -0.000000087 18 6 -0.000000185 -0.000000171 -0.000000160 19 6 -0.000000481 -0.000001471 -0.000000906 20 6 -0.000000201 -0.000000540 -0.000000321 21 6 -0.000000137 -0.000000727 -0.000000318 22 6 -0.000000128 -0.000001083 -0.000000545 23 6 -0.000000328 -0.000001194 -0.000000639 24 6 -0.000000412 -0.000001007 -0.000000616 25 6 -0.000000281 -0.000000718 -0.000000515 26 6 0.000000067 0.000000532 0.000000286 27 6 -0.000000020 0.000000458 0.000000064 28 6 -0.000000027 0.000000670 0.000000150 29 6 0.000000057 0.000000967 0.000000372 30 6 0.000000205 0.000001036 0.000000432 31 6 0.000000168 0.000000849 0.000000396 32 1 0.000000623 -0.000000814 0.000000383 33 1 0.000000632 0.000000227 0.000000716 34 1 -0.000000093 -0.000000112 -0.000000105 35 1 -0.000000006 0.000000692 0.000000222 36 1 -0.000000056 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000611 -0.000000243 38 1 -0.000000157 -0.000001192 -0.000000523 39 1 -0.000000512 -0.000001099 -0.000000800 40 1 -0.000000402 -0.000000512 -0.000000546 41 1 -0.000000120 0.000000226 -0.000000055 42 1 0.000000069 0.000001117 0.000000413 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000438 0.000000370 0.000000504 45 1 0.000000340 -0.000000012 0.000000352 46 1 -0.000000486 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000372 0.000000874 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000530 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 0.000000038 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= 7.73D-11 DEPred=-7.99D-12 R=-9.67D+00 Trust test=-9.67D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.53112886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 -0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.607318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352732 -0.045689 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938335 5.949375 7 7 0 2.690750 12.639413 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596135 11 6 0 1.470159 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378001 15 6 0 -1.367097 7.117274 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110070 6.365499 10.063859 22 6 0 0.820344 5.789979 10.913498 23 6 0 2.016638 5.276167 10.391300 24 6 0 2.266326 5.347850 9.013786 25 6 0 1.326189 5.922761 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785511 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875808 6.102688 33 1 0 0.819202 12.621162 3.514932 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020115 6.779555 10.485430 38 1 0 0.631360 5.743196 11.980537 39 1 0 3.191573 4.950839 8.609999 40 1 0 1.514925 5.971658 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 -0.940703 11.088941 4.832317 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369380 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507069 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150264 9.016920 10.175153 10 C 7.212566 5.853087 6.192062 4.070753 2.082826 11 C 6.597604 4.029090 5.272005 3.817868 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833263 6.075898 7.048694 22 C 6.074300 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007230 24 C 6.297208 9.317126 9.905938 5.611665 7.147320 25 C 4.981842 7.997380 8.968453 4.473595 6.123618 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928158 6.837449 4.794721 3.124972 33 H 6.782681 3.424320 5.081065 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363583 6.577992 7.298227 38 H 6.770951 10.821197 12.678310 7.984211 8.807350 39 H 7.122505 9.756671 9.744006 5.799748 7.475712 40 H 4.925969 7.377608 7.958804 3.626033 5.627441 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153624 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444748 6.438604 0.000000 9 N 9.186730 11.276869 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962273 0.000000 11 C 2.203732 1.321983 5.672340 11.349285 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943038 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252536 10.400555 6.487082 1.163107 9.112923 20 C 5.632515 7.872641 2.462875 5.393381 6.856322 21 C 6.543035 8.796573 3.732598 4.832374 7.721767 22 C 7.268850 9.520624 4.877818 3.510173 8.339909 23 C 7.197322 9.410070 5.090055 2.592275 8.176547 24 C 6.376963 8.549074 4.252047 3.511258 7.359443 25 C 5.543399 7.742719 2.871082 4.833950 6.659324 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406732 4.500222 5.184423 11.515257 4.793930 28 C 5.494139 5.080837 6.533952 12.828817 5.644486 29 C 6.186636 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665668 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251704 5.040939 1.913832 8.166089 4.395271 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908629 9.115408 4.073361 5.635861 8.110810 38 H 8.098104 10.329681 5.836082 3.492405 9.136796 39 H 6.639135 8.699407 4.891986 3.494772 7.502447 40 H 5.135372 7.229806 2.524960 5.648040 6.229174 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135012 6.263844 8.282895 14.922185 7.144154 43 H 6.722185 6.106760 7.453148 14.707888 6.988170 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638737 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327548 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213432 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386761 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492116 7.596445 7.344966 7.885375 23 C 9.267954 7.684052 7.631081 7.543967 7.934400 24 C 8.384621 6.840154 6.599873 6.599409 6.872788 25 C 7.406802 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747414 5.877622 4.951777 5.672070 37 H 8.621497 6.564194 6.821417 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636458 7.297527 6.941231 7.075228 7.214655 40 H 6.860285 5.154864 4.628415 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021260 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769880 7.943548 7.060155 8.909900 7.156931 33 H 5.732497 7.626435 7.224896 11.301375 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482429 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037996 9.079493 9.034266 7.925751 6.715112 27 C 8.701209 9.609093 9.364006 8.142002 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110782 10.191783 9.149176 7.886796 32 H 7.930546 8.381529 8.115133 7.353353 6.843884 33 H 9.104137 10.069947 10.132484 9.232152 8.174451 34 H 5.107204 6.002228 5.849499 4.732826 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291452 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394878 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097175 8.255971 8.569510 7.792936 6.556468 45 H 5.425948 6.527293 6.827120 6.108562 4.918112 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813445 48 H 7.832419 8.935365 8.935485 7.822518 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635144 5.625549 6.449292 7.212609 7.220842 33 H 3.166491 3.691060 4.104808 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341455 9.145993 10.516508 11.167010 10.526909 38 H 10.057741 10.632958 12.018654 12.853048 12.391344 39 H 8.148514 8.179884 9.462094 10.598645 10.582431 40 H 5.896223 6.121880 7.460163 8.471816 8.316557 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149656 8.385489 9.278755 5.635452 6.817829 38 H 11.045391 9.135751 10.909087 7.025659 8.942893 39 H 9.444216 7.408432 9.509033 5.021434 8.084457 40 H 7.128768 6.481476 7.589333 2.755677 5.630271 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995262 4.866338 6.933455 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247583 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807127 10.090433 7.331114 5.431305 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732361 11.175759 13.144302 11.547114 9.237944 44 H 6.033361 7.108784 9.063412 8.308001 6.114554 45 H 4.831132 5.527602 7.345625 6.680173 4.606858 46 H 5.808383 6.877573 8.454213 6.377345 4.041409 47 H 5.372544 6.965290 8.864662 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087619 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189960312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000003 0.000000375 0.000000128 2 9 0.000000330 0.000000892 0.000000526 3 9 -0.000000121 0.000000589 0.000000021 4 8 -0.000000089 0.000000011 0.000000015 5 7 0.000000527 -0.000000034 0.000000626 6 7 0.000000374 -0.000000404 0.000000142 7 7 0.000000837 -0.000000174 0.000000576 8 7 -0.000000100 -0.000000048 -0.000000113 9 7 -0.000000419 -0.000001810 -0.000000932 10 6 0.000000595 -0.000000592 0.000000562 11 6 0.000000433 -0.000000231 0.000000513 12 6 0.000000446 0.000000253 0.000000359 13 6 0.000000074 0.000000293 0.000000148 14 6 -0.000000062 0.000000473 0.000000032 15 6 -0.000000419 0.000000697 -0.000000182 16 6 -0.000000195 0.000000318 0.000000022 17 6 -0.000000055 0.000000027 -0.000000113 18 6 -0.000000146 -0.000000221 -0.000000188 19 6 -0.000000445 -0.000001488 -0.000000877 20 6 -0.000000220 -0.000000512 -0.000000442 21 6 -0.000000160 -0.000000754 -0.000000355 22 6 -0.000000227 -0.000001057 -0.000000494 23 6 -0.000000262 -0.000001228 -0.000000641 24 6 -0.000000385 -0.000000986 -0.000000646 25 6 -0.000000359 -0.000000619 -0.000000530 26 6 0.000000063 0.000000529 0.000000121 27 6 -0.000000074 0.000000459 0.000000116 28 6 -0.000000070 0.000000691 0.000000149 29 6 0.000000090 0.000000948 0.000000333 30 6 0.000000141 0.000001040 0.000000541 31 6 0.000000148 0.000000822 0.000000401 32 1 0.000000688 -0.000000782 0.000000414 33 1 0.000000666 0.000000291 0.000000690 34 1 -0.000000124 -0.000000051 -0.000000148 35 1 0.000000046 0.000000726 0.000000221 36 1 -0.000000107 -0.000000046 -0.000000101 37 1 -0.000000049 -0.000000671 -0.000000234 38 1 -0.000000170 -0.000001226 -0.000000516 39 1 -0.000000487 -0.000001072 -0.000000795 40 1 -0.000000367 -0.000000514 -0.000000492 41 1 -0.000000165 0.000000254 -0.000000060 42 1 0.000000072 0.000001133 0.000000385 43 1 0.000000267 0.000001269 0.000000616 44 1 0.000000452 0.000000326 0.000000565 45 1 0.000000328 -0.000000008 0.000000277 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000465 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 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 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= -4.68D-11 DEPred=-9.61D-12 R= 4.88D+00 Trust test= 4.88D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.33657791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.256512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819602 5.596144 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819234 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971720 7.106325 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631358 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733153 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968443 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928167 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743988 5.799727 7.475661 40 H 4.925973 7.377589 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543356 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329709 5.836085 3.492405 9.136822 39 H 6.639073 8.699331 4.891983 3.494772 7.502370 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196353 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144171 43 H 6.722196 6.106773 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411724 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384581 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400217 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313056 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875055 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115105 7.353294 6.843828 33 H 9.104161 10.069964 10.132475 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625564 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516528 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148495 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278804 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408345 9.508976 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995284 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527645 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965272 8.864650 7.544062 5.156767 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191287376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000070 0.000000415 0.000000038 2 9 0.000000236 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000043 4 8 -0.000000078 0.000000065 -0.000000118 5 7 0.000000515 -0.000000066 0.000000262 6 7 0.000000518 -0.000000408 0.000000466 7 7 0.000000593 -0.000000296 0.000000529 8 7 -0.000000208 -0.000000028 -0.000000151 9 7 -0.000000460 -0.000001787 -0.000000972 10 6 0.000000629 -0.000000578 0.000000423 11 6 0.000000703 0.000000133 0.000000684 12 6 0.000000276 0.000000064 0.000000371 13 6 0.000000054 0.000000325 0.000000129 14 6 -0.000000124 0.000000523 0.000000075 15 6 -0.000000331 0.000000654 -0.000000138 16 6 -0.000000036 0.000000241 -0.000000039 17 6 -0.000000078 -0.000000015 -0.000000066 18 6 -0.000000129 -0.000000168 -0.000000217 19 6 -0.000000330 -0.000001565 -0.000000769 20 6 -0.000000216 -0.000000541 -0.000000313 21 6 -0.000000130 -0.000000722 -0.000000373 22 6 -0.000000215 -0.000001050 -0.000000522 23 6 -0.000000395 -0.000001151 -0.000000698 24 6 -0.000000411 -0.000000985 -0.000000722 25 6 -0.000000322 -0.000000704 -0.000000496 26 6 0.000000067 0.000000529 0.000000290 27 6 -0.000000052 0.000000468 0.000000086 28 6 -0.000000017 0.000000658 0.000000166 29 6 0.000000053 0.000000976 0.000000359 30 6 0.000000193 0.000001042 0.000000435 31 6 0.000000204 0.000000819 0.000000418 32 1 0.000000659 -0.000000792 0.000000385 33 1 0.000000669 0.000000225 0.000000728 34 1 -0.000000086 -0.000000108 -0.000000117 35 1 -0.000000014 0.000000687 0.000000223 36 1 -0.000000062 -0.000000060 -0.000000073 37 1 -0.000000052 -0.000000623 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000505 39 1 -0.000000487 -0.000001099 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000533 41 1 -0.000000118 0.000000226 -0.000000064 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000360 0.000000504 45 1 0.000000334 -0.000000010 0.000000339 46 1 -0.000000493 0.000000477 -0.000000322 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 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= 4.55D-13 DEPred=-9.26D-12 R=-4.91D-02 Trust test=-4.91D-02 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.44670772D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.398951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639406 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222806 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110077 6.365485 10.063857 22 6 0 0.820338 5.789966 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266334 5.347867 9.013788 25 6 0 1.326196 5.922776 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102690 33 1 0 0.819212 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733576 7.069890 8.959580 37 1 0 -1.020128 6.779528 10.485427 38 1 0 0.631348 5.743171 11.980534 39 1 0 3.191586 4.950868 8.610003 40 1 0 1.514938 5.971684 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444969 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212568 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029091 5.272001 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833268 6.075903 7.048705 22 C 6.074299 9.959003 11.629705 6.963134 7.959512 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317122 9.905933 5.611660 7.147308 25 C 4.981842 7.997376 8.968448 4.473589 6.123606 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928160 6.837455 4.794721 3.124972 33 H 6.782686 3.424322 5.081057 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743924 11.363591 6.578001 7.298247 38 H 6.770950 10.821204 12.678316 7.984218 8.807364 39 H 7.122506 9.756664 9.743998 5.799739 7.475693 40 H 4.925970 7.377600 7.958794 3.626020 5.627418 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573534 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438601 0.000000 9 N 9.186726 11.276863 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962268 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400549 6.487083 1.163107 9.112918 20 C 5.632514 7.872639 2.462875 5.393382 6.856319 21 C 6.543045 8.796584 3.732599 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410065 5.090055 2.592275 8.176542 24 C 6.376948 8.549057 4.252046 3.511258 7.359425 25 C 5.543384 7.742702 2.871081 4.833950 6.659307 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644490 29 C 6.186640 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665660 1.081882 33 H 3.232569 2.148952 6.167529 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908649 9.115430 4.073363 5.635861 8.110831 38 H 8.098119 10.329697 5.836083 3.492406 9.136812 39 H 6.639111 8.699379 4.891985 3.494772 7.502419 40 H 5.135345 7.229776 2.524958 5.648040 6.229144 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144158 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386758 8.973217 8.930555 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529583 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384607 6.840147 6.599869 6.599408 6.872791 25 C 7.406788 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877624 4.951777 5.672068 37 H 8.621518 6.564211 6.821427 6.313051 7.047305 38 H 10.098420 8.352966 8.558065 8.275875 8.864000 39 H 8.636435 7.297514 6.941223 7.075227 7.214659 40 H 6.860259 5.154848 4.628405 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861608 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909893 7.156928 33 H 5.732498 7.626440 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382593 5.142267 5.011105 9.887904 6.132714 45 H 2.554876 3.925595 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364852 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886791 32 H 7.930556 8.381537 8.115127 7.353333 6.843865 33 H 9.104148 10.069956 10.132482 9.232139 8.174438 34 H 5.107208 6.002232 5.849499 4.732821 3.539557 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925693 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097185 8.255979 8.569511 7.792930 6.556461 45 H 5.425958 6.527301 6.827121 6.108555 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813451 48 H 7.832419 8.935365 8.935486 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166486 3.691053 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341465 9.146001 10.516516 11.167019 10.526917 38 H 10.057748 10.632965 12.018661 12.853054 12.391351 39 H 8.148506 8.179875 9.462086 10.598638 10.582424 40 H 5.896213 6.121870 7.460154 8.471807 8.316548 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026384 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548867 5.221554 5.207273 37 H 9.149665 8.385510 9.278776 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942895 39 H 9.444209 7.408400 9.509011 5.021427 8.084454 40 H 7.128759 6.481444 7.589310 2.755665 5.630268 41 H 3.369568 5.286249 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331105 5.431294 42 H 11.095783 12.250110 13.924516 11.573568 9.489884 43 H 9.732363 11.175768 13.144309 11.547107 9.237936 44 H 6.033366 7.108800 9.063424 8.307990 6.114540 45 H 4.831136 5.527620 7.345638 6.680161 4.606842 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372541 6.965282 8.864656 7.544050 5.156752 48 H 6.703194 8.112407 9.924596 8.087624 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190118432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1115. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000028 0.000000385 0.000000104 2 9 0.000000303 0.000000899 0.000000549 3 9 -0.000000141 0.000000595 0.000000032 4 8 -0.000000070 0.000000013 -0.000000011 5 7 0.000000471 -0.000000057 0.000000513 6 7 0.000000460 -0.000000408 0.000000253 7 7 0.000000754 -0.000000236 0.000000582 8 7 -0.000000144 -0.000000041 -0.000000126 9 7 -0.000000466 -0.000001781 -0.000000975 10 6 0.000000602 -0.000000558 0.000000509 11 6 0.000000585 -0.000000099 0.000000560 12 6 0.000000365 0.000000170 0.000000362 13 6 0.000000069 0.000000297 0.000000143 14 6 -0.000000070 0.000000503 0.000000047 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000113 0.000000290 0.000000008 17 6 -0.000000071 0.000000002 -0.000000083 18 6 -0.000000144 -0.000000195 -0.000000211 19 6 -0.000000266 -0.000001599 -0.000000714 20 6 -0.000000219 -0.000000527 -0.000000385 21 6 -0.000000158 -0.000000743 -0.000000395 22 6 -0.000000305 -0.000001026 -0.000000477 23 6 -0.000000361 -0.000001170 -0.000000708 24 6 -0.000000374 -0.000000976 -0.000000756 25 6 -0.000000376 -0.000000625 -0.000000518 26 6 0.000000037 0.000000540 0.000000177 27 6 -0.000000048 0.000000461 0.000000085 28 6 -0.000000053 0.000000681 0.000000152 29 6 0.000000078 0.000000957 0.000000344 30 6 0.000000170 0.000001039 0.000000494 31 6 0.000000162 0.000000820 0.000000404 32 1 0.000000665 -0.000000785 0.000000399 33 1 0.000000655 0.000000269 0.000000687 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000723 0.000000214 36 1 -0.000000088 -0.000000047 -0.000000102 37 1 -0.000000043 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001234 -0.000000496 39 1 -0.000000466 -0.000001084 -0.000000782 40 1 -0.000000369 -0.000000509 -0.000000500 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000436 0.000000349 0.000000533 45 1 0.000000332 -0.000000016 0.000000298 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000472 0.000000803 -0.000000217 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000528 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 0.000000028 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= 6.37D-12 DEPred=-3.40D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.59939899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 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-3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 0.01381 D29 3.14128 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.440545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039183 11.819601 5.596143 11 6 0 1.470184 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819238 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142137 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020155 6.779475 10.485422 38 1 0 0.631324 5.743124 11.980529 39 1 0 3.191614 4.950926 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191591 6.206965 3.088519 1.350426 7 N 7.631360 5.337294 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175142 10 C 7.212570 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029097 5.271992 3.817852 1.345972 12 C 4.088579 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075912 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317114 9.905926 5.611650 7.147282 25 C 4.981844 7.997368 8.968441 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837472 4.794720 3.124972 33 H 6.782700 3.424329 5.081034 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821217 12.678329 7.984230 8.807389 39 H 7.122508 9.756650 9.743983 5.799722 7.475650 40 H 4.925974 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400531 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376914 8.549016 4.252045 3.511258 7.359383 25 C 5.543349 7.742663 2.871078 4.833950 6.659266 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793941 28 C 5.494156 5.080836 6.533952 12.828818 5.644501 29 C 6.186652 5.536353 7.209795 13.920857 6.317580 30 C 5.925642 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665634 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115468 4.073368 5.635860 8.110866 38 H 8.098141 10.329722 5.836086 3.492406 9.136835 39 H 6.639060 8.699316 4.891982 3.494773 7.502355 40 H 5.135288 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144171 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599407 6.872799 25 C 7.406756 5.641333 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621557 6.564243 6.821446 6.313057 7.047300 38 H 10.098446 8.352988 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214670 40 H 6.860205 5.154816 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060145 8.909869 7.156915 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381543 8.115106 7.353285 6.843819 33 H 9.104168 10.069971 10.132475 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411502 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090679 7.125561 5.813462 48 H 7.832418 8.935365 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212630 7.220860 33 H 3.166475 3.691033 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146018 10.516533 11.167036 10.526935 38 H 10.057761 10.632978 12.018674 12.853068 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548881 5.221555 5.207273 37 H 9.149683 8.385542 9.278817 5.635475 6.817839 38 H 11.045411 9.135787 10.909129 7.025676 8.942900 39 H 9.444194 7.408329 9.508964 5.021412 8.084450 40 H 7.128742 6.481375 7.589260 2.755639 5.630263 41 H 3.369568 5.286260 4.249537 3.171778 4.523268 42 H 3.390737 7.995285 4.866319 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732365 11.175785 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307968 6.114514 45 H 4.831144 5.527656 7.345663 6.680137 4.606810 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544067 5.156774 48 H 6.703190 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190884676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000075 0.000000408 0.000000053 2 9 0.000000247 0.000000917 0.000000531 3 9 -0.000000159 0.000000601 0.000000036 4 8 -0.000000067 0.000000058 -0.000000114 5 7 0.000000473 -0.000000157 0.000000335 6 7 0.000000494 -0.000000381 0.000000395 7 7 0.000000709 -0.000000318 0.000000630 8 7 -0.000000216 -0.000000000 -0.000000216 9 7 -0.000000472 -0.000001777 -0.000000983 10 6 0.000000636 -0.000000514 0.000000375 11 6 0.000000676 0.000000108 0.000000684 12 6 0.000000291 0.000000104 0.000000380 13 6 0.000000040 0.000000323 0.000000135 14 6 -0.000000128 0.000000529 0.000000081 15 6 -0.000000332 0.000000649 -0.000000139 16 6 0.000000025 0.000000220 -0.000000008 17 6 -0.000000133 -0.000000005 -0.000000051 18 6 -0.000000152 -0.000000152 -0.000000253 19 6 -0.000000395 -0.000001527 -0.000000826 20 6 -0.000000195 -0.000000557 -0.000000282 21 6 -0.000000144 -0.000000721 -0.000000351 22 6 -0.000000149 -0.000001083 -0.000000538 23 6 -0.000000368 -0.000001168 -0.000000676 24 6 -0.000000405 -0.000000997 -0.000000643 25 6 -0.000000301 -0.000000708 -0.000000516 26 6 0.000000061 0.000000538 0.000000269 27 6 -0.000000053 0.000000469 0.000000089 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000047 0.000000982 0.000000354 30 6 0.000000192 0.000001040 0.000000441 31 6 0.000000200 0.000000816 0.000000431 32 1 0.000000643 -0.000000797 0.000000379 33 1 0.000000631 0.000000245 0.000000686 34 1 -0.000000090 -0.000000106 -0.000000117 35 1 -0.000000014 0.000000687 0.000000221 36 1 -0.000000055 -0.000000059 -0.000000078 37 1 -0.000000051 -0.000000619 -0.000000238 38 1 -0.000000154 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000398 -0.000000506 -0.000000537 41 1 -0.000000120 0.000000229 -0.000000067 42 1 0.000000071 0.000001118 0.000000404 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000356 0.000000499 45 1 0.000000338 -0.000000010 0.000000326 46 1 -0.000000493 0.000000476 -0.000000322 47 1 -0.000000480 0.000000813 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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= 1.77D-11 DEPred=-6.44D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.10548983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.324810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819217 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733577 7.069887 8.959579 37 1 0 -1.020133 6.779518 10.485426 38 1 0 0.631343 5.743162 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497250 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377597 7.958791 3.626014 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197315 9.410061 5.090055 2.592275 8.176538 24 C 6.376940 8.549047 4.252046 3.511258 7.359415 25 C 5.543376 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384340 4.428572 11.349542 4.665397 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438106 6.691542 13.794184 6.220032 31 C 4.916582 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665653 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897803 8.927703 3.350617 7.717064 8.197396 37 H 6.908654 9.115436 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639100 8.699365 4.891984 3.494772 7.502404 40 H 5.135332 7.229763 2.524957 5.648040 6.229130 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636424 7.297508 6.941220 7.075226 7.214662 40 H 6.860248 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909887 7.156924 33 H 5.732498 7.626442 7.224898 11.301369 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722787 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115121 7.353322 6.843854 33 H 9.104151 10.069958 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150822 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167022 10.526921 38 H 10.057750 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408384 9.509001 5.021424 8.084454 40 H 7.128756 6.481429 7.589300 2.755659 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995271 4.866331 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095784 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063428 8.307985 6.114535 45 H 4.831138 5.527627 7.345642 6.680156 4.606835 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703194 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190352421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000043 0.000000389 0.000000100 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000132 0.000000594 0.000000024 4 8 -0.000000086 0.000000013 -0.000000001 5 7 0.000000579 -0.000000054 0.000000576 6 7 0.000000371 -0.000000393 0.000000168 7 7 0.000000812 -0.000000178 0.000000561 8 7 -0.000000159 -0.000000036 -0.000000119 9 7 -0.000000414 -0.000001813 -0.000000928 10 6 0.000000599 -0.000000605 0.000000559 11 6 0.000000448 -0.000000174 0.000000551 12 6 0.000000399 0.000000224 0.000000373 13 6 0.000000065 0.000000297 0.000000131 14 6 -0.000000069 0.000000501 0.000000038 15 6 -0.000000392 0.000000682 -0.000000174 16 6 -0.000000091 0.000000287 0.000000017 17 6 -0.000000067 0.000000007 -0.000000083 18 6 -0.000000135 -0.000000196 -0.000000227 19 6 -0.000000504 -0.000001452 -0.000000928 20 6 -0.000000217 -0.000000528 -0.000000391 21 6 -0.000000149 -0.000000752 -0.000000347 22 6 -0.000000174 -0.000001083 -0.000000520 23 6 -0.000000269 -0.000001226 -0.000000631 24 6 -0.000000392 -0.000000989 -0.000000607 25 6 -0.000000336 -0.000000646 -0.000000519 26 6 0.000000047 0.000000537 0.000000162 27 6 -0.000000066 0.000000465 0.000000102 28 6 -0.000000055 0.000000677 0.000000165 29 6 0.000000079 0.000000960 0.000000333 30 6 0.000000159 0.000001042 0.000000505 31 6 0.000000167 0.000000809 0.000000420 32 1 0.000000686 -0.000000777 0.000000405 33 1 0.000000670 0.000000277 0.000000690 34 1 -0.000000118 -0.000000060 -0.000000141 35 1 0.000000024 0.000000721 0.000000215 36 1 -0.000000092 -0.000000050 -0.000000096 37 1 -0.000000054 -0.000000659 -0.000000235 38 1 -0.000000170 -0.000001222 -0.000000526 39 1 -0.000000498 -0.000001071 -0.000000794 40 1 -0.000000375 -0.000000507 -0.000000506 41 1 -0.000000154 0.000000251 -0.000000069 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000334 0.000000538 45 1 0.000000328 -0.000000014 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 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= -5.91D-11 DEPred=-4.32D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.43355359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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0.00717 D84 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.320579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039185 11.819599 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365455 10.063854 22 6 0 0.820324 5.789939 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266351 5.347905 9.013794 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819241 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020157 6.779471 10.485422 38 1 0 0.631322 5.743120 11.980528 39 1 0 3.191616 4.950933 8.610012 40 1 0 1.514965 5.971742 7.106329 41 1 0 1.959747 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597619 4.029099 5.271992 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733157 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963143 7.959525 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317114 9.905925 5.611649 7.147278 25 C 4.981844 7.997367 8.968440 4.473576 6.123575 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743944 11.363608 6.578020 7.298285 38 H 6.770949 10.821217 12.678330 7.984231 8.807390 39 H 7.122508 9.756649 9.743982 5.799720 7.475645 40 H 4.925974 7.377582 7.958776 3.625991 5.627365 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339924 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376909 8.549010 4.252045 3.511258 7.359376 25 C 5.543344 7.742657 2.871078 4.833950 6.659260 26 C 4.030780 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494158 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536355 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908683 9.115471 4.073368 5.635860 8.110868 38 H 8.098141 10.329723 5.836086 3.492405 9.136835 39 H 6.639053 8.699308 4.891982 3.494772 7.502347 40 H 5.135281 7.229706 2.524953 5.648040 6.229071 41 H 4.196356 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381625 6.411731 6.529595 6.146631 6.769432 22 C 9.262781 7.492139 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631081 7.543969 7.934406 24 C 8.384570 6.840131 6.599859 6.599407 6.872800 25 C 7.406752 5.641331 5.344382 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770380 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621560 6.564246 6.821448 6.313058 7.047299 38 H 10.098447 8.352990 8.558079 8.275879 8.863997 39 H 8.636377 7.297486 6.941206 7.075224 7.214671 40 H 6.860199 5.154813 4.628381 4.613564 4.790870 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579268 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084506 10.992486 10.722789 9.478697 8.418504 29 C 10.848538 11.856194 11.712666 10.522971 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930566 8.381541 8.115101 7.353278 6.843813 33 H 9.104169 10.069971 10.132473 9.232106 8.174407 34 H 5.107218 6.002240 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394864 6.411501 42 H 11.925703 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224696 12.326940 11.277430 10.014067 44 H 7.097207 8.255997 8.569514 7.792917 6.556447 45 H 5.425981 6.527319 6.827123 6.108541 4.918087 46 H 6.441716 7.429044 7.308100 6.150831 4.920405 47 H 6.779212 7.935559 8.090679 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449315 7.212633 7.220862 33 H 3.166475 3.691032 4.104780 4.099178 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146020 10.516534 11.167037 10.526936 38 H 10.057762 10.632979 12.018675 12.853069 12.391365 39 H 8.148489 8.179858 9.462070 10.598622 10.582408 40 H 5.896192 6.121849 7.460135 8.471789 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149684 8.385544 9.278820 5.635476 6.817840 38 H 11.045412 9.135787 10.909131 7.025677 8.942900 39 H 9.444193 7.408319 9.508958 5.021410 8.084450 40 H 7.128741 6.481366 7.589255 2.755636 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995288 4.866320 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331087 5.431271 42 H 11.095784 12.250128 13.924530 11.573552 9.489866 43 H 9.732365 11.175787 13.144323 11.547092 9.237920 44 H 6.033380 7.108839 9.063451 8.307965 6.114511 45 H 4.831146 5.527659 7.345665 6.680135 4.606807 46 H 5.808378 6.877565 8.454209 6.377367 4.041436 47 H 5.372532 6.965267 8.864646 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087634 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191280297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3528 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000405 0.000000067 2 9 0.000000246 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000041 4 8 -0.000000056 0.000000052 -0.000000111 5 7 0.000000434 -0.000000179 0.000000351 6 7 0.000000509 -0.000000416 0.000000421 7 7 0.000000708 -0.000000363 0.000000685 8 7 -0.000000200 -0.000000008 -0.000000215 9 7 -0.000000496 -0.000001762 -0.000001005 10 6 0.000000647 -0.000000432 0.000000300 11 6 0.000000731 0.000000152 0.000000664 12 6 0.000000275 0.000000096 0.000000370 13 6 0.000000032 0.000000303 0.000000140 14 6 -0.000000123 0.000000528 0.000000082 15 6 -0.000000342 0.000000655 -0.000000137 16 6 0.000000002 0.000000226 -0.000000022 17 6 -0.000000133 -0.000000003 -0.000000053 18 6 -0.000000160 -0.000000160 -0.000000222 19 6 -0.000000205 -0.000001644 -0.000000654 20 6 -0.000000201 -0.000000555 -0.000000285 21 6 -0.000000170 -0.000000701 -0.000000381 22 6 -0.000000278 -0.000001019 -0.000000500 23 6 -0.000000407 -0.000001147 -0.000000713 24 6 -0.000000393 -0.000000988 -0.000000783 25 6 -0.000000338 -0.000000686 -0.000000542 26 6 0.000000064 0.000000537 0.000000272 27 6 -0.000000033 0.000000463 0.000000073 28 6 -0.000000025 0.000000663 0.000000175 29 6 0.000000051 0.000000976 0.000000363 30 6 0.000000202 0.000001036 0.000000438 31 6 0.000000176 0.000000836 0.000000415 32 1 0.000000624 -0.000000807 0.000000375 33 1 0.000000625 0.000000246 0.000000690 34 1 -0.000000093 -0.000000106 -0.000000116 35 1 -0.000000012 0.000000691 0.000000221 36 1 -0.000000049 -0.000000055 -0.000000088 37 1 -0.000000029 -0.000000615 -0.000000239 38 1 -0.000000141 -0.000001199 -0.000000479 39 1 -0.000000476 -0.000001126 -0.000000794 40 1 -0.000000400 -0.000000521 -0.000000529 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000358 0.000000500 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000487 0.000000475 -0.000000320 47 1 -0.000000476 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000529 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 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= 5.41D-11 DEPred=-5.32D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.28888682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00002 0.00002 -0.59947 D19 -2.63839 0.00000 0.00000 0.00002 0.00002 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00001 -0.00001 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.342507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352731 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690755 12.639409 4.570856 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765259 4.201918 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470162 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378000 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110072 6.365496 10.063858 22 6 0 0.820343 5.789977 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266329 5.347856 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647074 2.728424 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993488 11.875802 6.102692 33 1 0 0.819208 12.621160 3.514932 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020118 6.779549 10.485428 38 1 0 0.631357 5.743191 11.980537 39 1 0 3.191577 4.950848 8.610000 40 1 0 1.514929 5.971665 7.106317 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088942 4.832316 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369382 7.424936 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206948 3.088515 1.350426 7 N 7.631352 5.337287 5.675147 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175149 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597606 4.029092 5.272005 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343194 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833264 6.075899 7.048695 22 C 6.074299 9.958999 11.629702 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297208 9.317125 9.905937 5.611663 7.147315 25 C 4.981842 7.997379 8.968452 4.473593 6.123613 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837452 4.794720 3.124972 33 H 6.782684 3.424323 5.081063 4.308443 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424022 8.743917 11.363585 6.577994 7.298230 38 H 6.770951 10.821198 12.678311 7.984212 8.807351 39 H 7.122505 9.756669 9.744004 5.799746 7.475704 40 H 4.925969 7.377605 7.958801 3.626029 5.627433 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186725 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742882 6.943037 3.172542 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252531 10.400548 6.487083 1.163107 9.112916 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543034 8.796572 3.732598 4.832375 7.721766 22 C 7.268849 9.520622 4.877818 3.510173 8.339906 23 C 7.197317 9.410064 5.090055 2.592275 8.176541 24 C 6.376955 8.549065 4.252047 3.511258 7.359433 25 C 5.543392 7.742711 2.871082 4.833950 6.659315 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500223 5.184423 11.515257 4.793931 28 C 5.494141 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293743 3.146768 34 H 3.251702 5.040937 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927698 3.350617 7.717063 8.197393 37 H 6.908631 9.115410 4.073361 5.635862 8.110812 38 H 8.098104 10.329681 5.836082 3.492406 9.136795 39 H 6.639125 8.699395 4.891986 3.494772 7.502434 40 H 5.135362 7.229795 2.524960 5.648040 6.229162 41 H 4.196340 4.568181 4.926723 10.706384 4.597904 42 H 7.135014 6.263846 8.282895 14.922185 7.144158 43 H 6.722187 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544963 7.750375 48 H 6.088565 6.954195 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818321 3.915602 4.672960 18 C 6.677296 4.387638 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381595 6.411703 6.529579 6.146626 6.769435 22 C 9.262758 7.492117 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384614 6.840152 6.599872 6.599409 6.872790 25 C 7.406796 5.641354 5.344396 5.237347 5.562439 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621500 6.564198 6.821419 6.313049 7.047307 38 H 10.098406 8.352956 8.558059 8.275874 8.864002 39 H 8.636448 7.297523 6.941229 7.075228 7.214657 40 H 6.860276 5.154860 4.628412 4.613570 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968247 12.734349 9.098613 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909892 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332963 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034810 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142265 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079494 9.034266 7.925749 6.715110 27 C 8.701210 9.609094 9.364006 8.142001 7.057335 28 C 10.084493 10.992474 10.722787 9.478709 8.418517 29 C 10.848525 11.856182 11.712665 10.522982 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149175 7.886794 32 H 7.930544 8.381526 8.115125 7.353342 6.843874 33 H 9.104138 10.069947 10.132481 9.232146 8.174446 34 H 5.107205 6.002229 5.849498 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394876 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064787 12.224683 12.326939 11.277440 10.014078 44 H 7.097177 8.255973 8.569510 7.792934 6.556466 45 H 5.425950 6.527294 6.827120 6.108560 4.918110 46 H 6.441719 7.429045 7.308094 6.150818 4.920391 47 H 6.779225 7.935568 8.090676 7.125547 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449295 7.212613 7.220845 33 H 3.166490 3.691058 4.104806 4.099196 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341457 9.145995 10.516509 11.167012 10.526910 38 H 10.057743 10.632960 12.018656 12.853049 12.391346 39 H 8.148512 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121878 7.460161 8.471814 8.316555 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437922 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548863 5.221554 5.207273 37 H 9.149657 8.385490 9.278759 5.635454 6.817829 38 H 11.045393 9.135749 10.909088 7.025660 8.942894 39 H 9.444214 7.408417 9.509024 5.021432 8.084456 40 H 7.128766 6.481463 7.589325 2.755674 5.630270 41 H 3.369568 5.286247 4.249564 3.171776 4.523269 42 H 3.390737 7.995266 4.866338 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559923 45 H 4.108171 4.599317 3.788105 2.557235 3.021672 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331112 5.431302 42 H 11.095783 12.250103 13.924511 11.573573 9.489890 43 H 9.732362 11.175761 13.144303 11.547112 9.237942 44 H 6.033365 7.108788 9.063415 8.307998 6.114551 45 H 4.831134 5.527606 7.345628 6.680170 4.606854 46 H 5.808383 6.877573 8.454213 6.377348 4.041412 47 H 5.372543 6.965288 8.864661 7.544045 5.156746 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190248558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000024 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2420 1730. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000026 0.000000369 0.000000121 2 9 0.000000318 0.000000896 0.000000535 3 9 -0.000000131 0.000000591 0.000000031 4 8 -0.000000076 0.000000012 0.000000002 5 7 0.000000479 0.000000036 0.000000562 6 7 0.000000470 -0.000000485 0.000000259 7 7 0.000000714 -0.000000262 0.000000599 8 7 -0.000000071 -0.000000060 -0.000000106 9 7 -0.000000397 -0.000001824 -0.000000912 10 6 0.000000611 -0.000000511 0.000000502 11 6 0.000000543 -0.000000127 0.000000446 12 6 0.000000388 0.000000210 0.000000349 13 6 0.000000064 0.000000253 0.000000152 14 6 -0.000000055 0.000000468 0.000000037 15 6 -0.000000423 0.000000704 -0.000000177 16 6 -0.000000260 0.000000358 -0.000000028 17 6 -0.000000049 0.000000036 -0.000000129 18 6 -0.000000150 -0.000000243 -0.000000118 19 6 -0.000000525 -0.000001439 -0.000000949 20 6 -0.000000217 -0.000000508 -0.000000457 21 6 -0.000000135 -0.000000766 -0.000000353 22 6 -0.000000187 -0.000001075 -0.000000505 23 6 -0.000000266 -0.000001226 -0.000000650 24 6 -0.000000384 -0.000000993 -0.000000593 25 6 -0.000000358 -0.000000624 -0.000000498 26 6 0.000000062 0.000000536 0.000000138 27 6 -0.000000052 0.000000455 0.000000098 28 6 -0.000000080 0.000000706 0.000000127 29 6 0.000000096 0.000000940 0.000000349 30 6 0.000000157 0.000001037 0.000000529 31 6 0.000000138 0.000000836 0.000000377 32 1 0.000000673 -0.000000794 0.000000418 33 1 0.000000682 0.000000265 0.000000727 34 1 -0.000000127 -0.000000052 -0.000000139 35 1 0.000000048 0.000000728 0.000000225 36 1 -0.000000111 -0.000000047 -0.000000101 37 1 -0.000000053 -0.000000669 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000531 39 1 -0.000000500 -0.000001071 -0.000000791 40 1 -0.000000362 -0.000000520 -0.000000504 41 1 -0.000000162 0.000000250 -0.000000054 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000449 0.000000334 0.000000564 45 1 0.000000327 -0.000000012 0.000000302 46 1 -0.000000454 0.000000476 -0.000000307 47 1 -0.000000462 0.000000798 -0.000000225 48 1 -0.000000371 0.000000840 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000529 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 0.000000031 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= -4.14D-11 DEPred=-1.34D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.92283379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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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=-7.595452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045696 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039182 11.819603 5.596143 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347892 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102702 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779491 10.485424 38 1 0 0.631331 5.743138 11.980530 39 1 0 3.191606 4.950910 8.610009 40 1 0 1.514956 5.971722 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940696 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175142 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778620 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833275 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959520 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743937 11.363603 6.578013 7.298271 38 H 6.770949 10.821213 12.678326 7.984226 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475661 40 H 4.925973 7.377588 7.958783 3.626001 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252521 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908670 9.115455 4.073366 5.635861 8.110853 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639073 8.699332 4.891983 3.494772 7.502371 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492134 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821441 6.313056 7.047301 38 H 10.098437 8.352982 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154825 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382598 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079504 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992484 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149166 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843829 33 H 9.104162 10.069965 10.132475 9.232117 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792921 6.556452 45 H 5.425973 6.527313 6.827123 6.108546 4.918094 46 H 6.441716 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632975 12.018671 12.853064 12.391360 39 H 8.148495 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471796 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385530 9.278805 5.635471 6.817837 38 H 11.045407 9.135777 10.909120 7.025673 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128748 6.481392 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807147 10.090449 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573558 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033376 7.108826 9.063442 8.307974 6.114522 45 H 4.831142 5.527646 7.345656 6.680145 4.606820 46 H 5.808379 6.877567 8.454210 6.377361 4.041430 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703191 8.112406 9.924596 8.087631 5.702783 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190910320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3286 3024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 1505. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000398 0.000000064 2 9 0.000000239 0.000000921 0.000000536 3 9 -0.000000171 0.000000605 0.000000049 4 8 -0.000000053 0.000000062 -0.000000124 5 7 0.000000356 -0.000000122 0.000000259 6 7 0.000000600 -0.000000449 0.000000538 7 7 0.000000600 -0.000000404 0.000000652 8 7 -0.000000149 -0.000000022 -0.000000218 9 7 -0.000000433 -0.000001803 -0.000000947 10 6 0.000000636 -0.000000424 0.000000273 11 6 0.000000849 0.000000222 0.000000659 12 6 0.000000253 0.000000037 0.000000355 13 6 0.000000039 0.000000307 0.000000149 14 6 -0.000000113 0.000000519 0.000000092 15 6 -0.000000345 0.000000657 -0.000000135 16 6 -0.000000111 0.000000249 -0.000000046 17 6 -0.000000125 0.000000004 -0.000000086 18 6 -0.000000184 -0.000000171 -0.000000163 19 6 -0.000000481 -0.000001470 -0.000000906 20 6 -0.000000201 -0.000000540 -0.000000322 21 6 -0.000000137 -0.000000727 -0.000000318 22 6 -0.000000128 -0.000001084 -0.000000545 23 6 -0.000000327 -0.000001195 -0.000000639 24 6 -0.000000412 -0.000001007 -0.000000614 25 6 -0.000000281 -0.000000717 -0.000000515 26 6 0.000000067 0.000000532 0.000000284 27 6 -0.000000021 0.000000458 0.000000065 28 6 -0.000000027 0.000000670 0.000000151 29 6 0.000000057 0.000000967 0.000000372 30 6 0.000000204 0.000001036 0.000000434 31 6 0.000000169 0.000000848 0.000000397 32 1 0.000000624 -0.000000813 0.000000384 33 1 0.000000633 0.000000229 0.000000715 34 1 -0.000000093 -0.000000111 -0.000000106 35 1 -0.000000006 0.000000692 0.000000222 36 1 -0.000000057 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000612 -0.000000242 38 1 -0.000000157 -0.000001193 -0.000000523 39 1 -0.000000512 -0.000001099 -0.000000800 40 1 -0.000000401 -0.000000512 -0.000000545 41 1 -0.000000121 0.000000226 -0.000000055 42 1 0.000000069 0.000001118 0.000000413 43 1 0.000000268 0.000001255 0.000000638 44 1 0.000000439 0.000000369 0.000000505 45 1 0.000000340 -0.000000012 0.000000350 46 1 -0.000000486 0.000000476 -0.000000320 47 1 -0.000000476 0.000000813 -0.000000209 48 1 -0.000000372 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000530 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 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= 2.14D-11 DEPred=-7.60D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.41776107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-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 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.169961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211066 5.092800 6 7 0 2.119617 10.938334 5.949375 7 7 0 2.690751 12.639412 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596136 11 6 0 1.470159 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110071 6.365498 10.063859 22 6 0 0.820344 5.789979 10.913497 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266326 5.347851 9.013786 25 6 0 1.326189 5.922761 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298763 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102688 33 1 0 0.819203 12.621162 3.514932 34 1 0 0.904852 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020116 6.779554 10.485429 38 1 0 0.631360 5.743195 11.980537 39 1 0 3.191574 4.950841 8.609999 40 1 0 1.514926 5.971659 7.106316 41 1 0 1.959756 8.677239 2.417923 42 1 0 0.455435 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 -0.940703 11.088941 4.832316 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485808 6.497247 3.634457 47 1 0 -2.261062 6.515247 3.636674 48 1 0 -1.369381 7.424935 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923868 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444966 3.889964 5.610905 2.849374 0.000000 6 N 5.931009 5.191586 6.206946 3.088516 1.350426 7 N 7.631350 5.337284 5.675146 4.507068 2.192134 8 N 2.556133 5.270495 7.409145 2.763987 4.380982 9 N 9.349677 12.700827 13.150263 9.016920 10.175153 10 C 7.212566 5.853087 6.192062 4.070753 2.082826 11 C 6.597604 4.029090 5.272005 3.817868 1.345972 12 C 4.088568 3.016212 5.832486 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715824 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733141 10.833264 6.075898 7.048695 22 C 6.074299 9.958999 11.629701 6.963130 7.959503 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317126 9.905938 5.611664 7.147320 25 C 4.981842 7.997380 8.968453 4.473595 6.123618 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837450 4.794721 3.124972 33 H 6.782681 3.424320 5.081064 4.308444 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239592 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743915 11.363584 6.577992 7.298228 38 H 6.770951 10.821198 12.678310 7.984211 8.807351 39 H 7.122505 9.756670 9.744006 5.799748 7.475711 40 H 4.925969 7.377607 7.958803 3.626032 5.627440 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153625 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844207 6.773014 2.723600 2.043562 46 H 4.209507 4.652276 5.472447 2.627841 5.186467 47 H 3.464363 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438604 0.000000 9 N 9.186729 11.276868 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962273 0.000000 11 C 2.203732 1.321983 5.672340 11.349285 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252536 10.400554 6.487082 1.163107 9.112923 20 C 5.632515 7.872641 2.462875 5.393381 6.856321 21 C 6.543035 8.796573 3.732598 4.832374 7.721767 22 C 7.268850 9.520624 4.877818 3.510173 8.339909 23 C 7.197322 9.410069 5.090055 2.592275 8.176547 24 C 6.376962 8.549073 4.252047 3.511258 7.359442 25 C 5.543398 7.742718 2.871082 4.833950 6.659323 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793930 28 C 5.494139 5.080837 6.533952 12.828817 5.644487 29 C 6.186637 5.536348 7.209795 13.920857 6.317564 30 C 5.925630 5.438103 6.691542 13.794184 6.220027 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665667 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251704 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908630 9.115409 4.073361 5.635861 8.110811 38 H 8.098104 10.329681 5.836082 3.492405 9.136797 39 H 6.639133 8.699405 4.891986 3.494772 7.502446 40 H 5.135371 7.229804 2.524960 5.648040 6.229173 41 H 4.196339 4.568182 4.926723 10.706383 4.597903 42 H 7.135012 6.263844 8.282895 14.922185 7.144155 43 H 6.722186 6.106761 7.453148 14.707888 6.988171 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544961 7.750376 48 H 6.088564 6.954195 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386761 8.973217 8.930555 8.920798 9.263585 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411702 6.529578 6.146626 6.769435 22 C 9.262759 7.492116 7.596445 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934400 24 C 8.384620 6.840154 6.599873 6.599409 6.872788 25 C 7.406801 5.641357 5.344398 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400231 2.662676 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131215 5.747415 5.877622 4.951777 5.672070 37 H 8.621498 6.564195 6.821418 6.313048 7.047307 38 H 10.098405 8.352954 8.558058 8.275873 8.864002 39 H 8.636457 7.297526 6.941230 7.075228 7.214655 40 H 6.860284 5.154863 4.628415 4.613570 4.790849 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943548 7.060155 8.909900 7.156931 33 H 5.732497 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539287 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925751 6.715112 27 C 8.701209 9.609094 9.364006 8.142002 7.057336 28 C 10.084492 10.992473 10.722788 9.478710 8.418518 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332885 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149176 7.886795 32 H 7.930546 8.381529 8.115132 7.353352 6.843883 33 H 9.104137 10.069947 10.132484 9.232151 8.174451 34 H 5.107204 6.002228 5.849499 4.732825 3.539562 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411516 42 H 11.925688 12.922287 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097175 8.255971 8.569510 7.792936 6.556467 45 H 5.425948 6.527293 6.827120 6.108562 4.918112 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813446 48 H 7.832419 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166491 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145993 10.516508 11.167010 10.526909 38 H 10.057742 10.632958 12.018655 12.853048 12.391345 39 H 8.148513 8.179883 9.462094 10.598645 10.582431 40 H 5.896223 6.121880 7.460163 8.471816 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481653 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149656 8.385489 9.278756 5.635452 6.817829 38 H 11.045391 9.135751 10.909087 7.025659 8.942893 39 H 9.444216 7.408430 9.509031 5.021434 8.084457 40 H 7.128768 6.481474 7.589332 2.755677 5.630271 41 H 3.369568 5.286246 4.249566 3.171776 4.523269 42 H 3.390737 7.995262 4.866338 6.933455 6.065733 43 H 2.136404 8.009648 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247583 7.421938 6.262561 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312673 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763450 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331114 5.431304 42 H 11.095783 12.250102 13.924509 11.573575 9.489892 43 H 9.732362 11.175760 13.144302 11.547113 9.237944 44 H 6.033362 7.108784 9.063412 8.308001 6.114554 45 H 4.831133 5.527603 7.345626 6.680173 4.606858 46 H 5.808383 6.877573 8.454213 6.377345 4.041409 47 H 5.372544 6.965289 8.864661 7.544042 5.156742 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190001385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2255 200. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000004 0.000000375 0.000000127 2 9 0.000000329 0.000000892 0.000000527 3 9 -0.000000122 0.000000589 0.000000022 4 8 -0.000000088 0.000000012 0.000000014 5 7 0.000000528 -0.000000033 0.000000620 6 7 0.000000377 -0.000000405 0.000000147 7 7 0.000000832 -0.000000176 0.000000575 8 7 -0.000000101 -0.000000049 -0.000000111 9 7 -0.000000419 -0.000001810 -0.000000932 10 6 0.000000596 -0.000000591 0.000000560 11 6 0.000000437 -0.000000225 0.000000514 12 6 0.000000443 0.000000250 0.000000359 13 6 0.000000075 0.000000292 0.000000148 14 6 -0.000000062 0.000000473 0.000000033 15 6 -0.000000418 0.000000696 -0.000000182 16 6 -0.000000194 0.000000318 0.000000020 17 6 -0.000000054 0.000000026 -0.000000112 18 6 -0.000000146 -0.000000221 -0.000000187 19 6 -0.000000441 -0.000001491 -0.000000873 20 6 -0.000000221 -0.000000512 -0.000000440 21 6 -0.000000160 -0.000000753 -0.000000357 22 6 -0.000000229 -0.000001056 -0.000000494 23 6 -0.000000265 -0.000001227 -0.000000642 24 6 -0.000000385 -0.000000986 -0.000000650 25 6 -0.000000360 -0.000000620 -0.000000529 26 6 0.000000063 0.000000529 0.000000123 27 6 -0.000000073 0.000000459 0.000000115 28 6 -0.000000070 0.000000690 0.000000150 29 6 0.000000090 0.000000949 0.000000333 30 6 0.000000142 0.000001040 0.000000539 31 6 0.000000149 0.000000822 0.000000401 32 1 0.000000688 -0.000000782 0.000000413 33 1 0.000000667 0.000000290 0.000000691 34 1 -0.000000124 -0.000000052 -0.000000148 35 1 0.000000045 0.000000726 0.000000221 36 1 -0.000000107 -0.000000046 -0.000000101 37 1 -0.000000048 -0.000000670 -0.000000234 38 1 -0.000000170 -0.000001226 -0.000000516 39 1 -0.000000487 -0.000001073 -0.000000794 40 1 -0.000000368 -0.000000514 -0.000000492 41 1 -0.000000164 0.000000254 -0.000000061 42 1 0.000000072 0.000001133 0.000000385 43 1 0.000000267 0.000001269 0.000000616 44 1 0.000000452 0.000000327 0.000000564 45 1 0.000000328 -0.000000008 0.000000278 46 1 -0.000000459 0.000000478 -0.000000307 47 1 -0.000000466 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 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= -2.96D-11 DEPred=-9.17D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.23429067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.831679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922798 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779492 10.485424 38 1 0 0.631332 5.743140 11.980530 39 1 0 3.191605 4.950909 8.610008 40 1 0 1.514955 5.971720 7.106325 41 1 0 1.959749 8.677234 2.417918 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175141 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817854 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055169 21 C 4.699786 8.733152 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424330 5.081038 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958783 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672333 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376921 8.549024 4.252046 3.511258 7.359391 25 C 5.543357 7.742671 2.871079 4.833950 6.659274 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293732 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110851 38 H 8.098129 10.329709 5.836085 3.492405 9.136822 39 H 6.639073 8.699331 4.891983 3.494772 7.502371 40 H 5.135304 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144170 43 H 6.722196 6.106773 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386745 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411723 6.529591 6.146630 6.769433 22 C 9.262774 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406763 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313055 7.047302 38 H 10.098435 8.352981 8.558074 8.275878 8.863998 39 H 8.636396 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099615 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875055 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909869 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332897 11.440594 11.459996 10.364846 9.134180 31 C 8.979206 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353295 6.843829 33 H 9.104161 10.069964 10.132475 9.232116 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394867 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582414 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278803 5.635470 6.817837 38 H 11.045407 9.135774 10.909119 7.025672 8.942898 39 H 9.444199 7.408346 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331094 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489873 43 H 9.732364 11.175780 13.144317 11.547097 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527644 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544062 5.156767 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191267070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2447 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1406. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000068 0.000000414 0.000000039 2 9 0.000000237 0.000000924 0.000000536 3 9 -0.000000168 0.000000603 0.000000043 4 8 -0.000000077 0.000000065 -0.000000118 5 7 0.000000511 -0.000000068 0.000000266 6 7 0.000000518 -0.000000408 0.000000464 7 7 0.000000597 -0.000000297 0.000000532 8 7 -0.000000206 -0.000000027 -0.000000153 9 7 -0.000000460 -0.000001787 -0.000000972 10 6 0.000000629 -0.000000575 0.000000422 11 6 0.000000703 0.000000131 0.000000682 12 6 0.000000277 0.000000065 0.000000371 13 6 0.000000053 0.000000324 0.000000130 14 6 -0.000000123 0.000000523 0.000000075 15 6 -0.000000332 0.000000655 -0.000000138 16 6 -0.000000037 0.000000241 -0.000000039 17 6 -0.000000080 -0.000000014 -0.000000066 18 6 -0.000000130 -0.000000168 -0.000000217 19 6 -0.000000333 -0.000001563 -0.000000771 20 6 -0.000000216 -0.000000541 -0.000000314 21 6 -0.000000130 -0.000000723 -0.000000371 22 6 -0.000000213 -0.000001051 -0.000000522 23 6 -0.000000394 -0.000001152 -0.000000697 24 6 -0.000000411 -0.000000986 -0.000000718 25 6 -0.000000321 -0.000000704 -0.000000497 26 6 0.000000067 0.000000529 0.000000289 27 6 -0.000000052 0.000000468 0.000000086 28 6 -0.000000017 0.000000659 0.000000165 29 6 0.000000053 0.000000975 0.000000359 30 6 0.000000193 0.000001042 0.000000436 31 6 0.000000203 0.000000819 0.000000417 32 1 0.000000658 -0.000000792 0.000000385 33 1 0.000000668 0.000000226 0.000000727 34 1 -0.000000086 -0.000000108 -0.000000117 35 1 -0.000000013 0.000000688 0.000000223 36 1 -0.000000062 -0.000000060 -0.000000073 37 1 -0.000000052 -0.000000624 -0.000000237 38 1 -0.000000152 -0.000001211 -0.000000505 39 1 -0.000000487 -0.000001099 -0.000000789 40 1 -0.000000393 -0.000000504 -0.000000533 41 1 -0.000000118 0.000000226 -0.000000064 42 1 0.000000069 0.000001117 0.000000410 43 1 0.000000268 0.000001256 0.000000637 44 1 0.000000439 0.000000360 0.000000504 45 1 0.000000334 -0.000000010 0.000000338 46 1 -0.000000492 0.000000477 -0.000000321 47 1 -0.000000481 0.000000812 -0.000000206 48 1 -0.000000372 0.000000873 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 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= 6.68D-11 DEPred=-8.83D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.00444720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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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=-3.222275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978181 6.697038 2 9 0 -1.998397 10.815034 2.790370 3 9 0 2.386541 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111877 11.211065 5.092799 6 7 0 2.119618 10.938334 5.949377 7 7 0 2.690758 12.639405 4.570851 8 7 0 -0.488454 7.380322 6.491851 9 7 0 3.765259 4.201917 11.975030 10 6 0 3.039176 11.819613 5.596136 11 6 0 1.470166 12.222806 4.280612 12 6 0 -0.110306 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342815 4.378002 15 6 0 -1.367101 7.117277 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277741 8.053090 18 6 0 -0.863482 7.031231 7.771735 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110078 6.365484 10.063857 22 6 0 0.820338 5.789965 10.913496 23 6 0 2.016639 5.276169 10.391301 24 6 0 2.266334 5.347867 9.013788 25 6 0 1.326196 5.922777 8.172836 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993490 11.875803 6.102691 33 1 0 0.819212 12.621156 3.514925 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976484 4.142133 36 1 0 -2.733577 7.069890 8.959580 37 1 0 -1.020129 6.779527 10.485427 38 1 0 0.631347 5.743171 11.980534 39 1 0 3.191587 4.950869 8.610003 40 1 0 1.514938 5.971685 7.106320 41 1 0 1.959753 8.677236 2.417922 42 1 0 0.455432 10.811357 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485812 6.497249 3.634457 47 1 0 -2.261066 6.515250 3.636677 48 1 0 -1.369385 7.424937 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923870 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444969 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631354 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175150 10 C 7.212568 5.853089 6.192066 4.070752 2.082825 11 C 6.597608 4.029091 5.272001 3.817864 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923941 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982083 9.175004 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733147 10.833268 6.075903 7.048705 22 C 6.074299 9.959003 11.629705 6.963134 7.959512 23 C 6.765144 10.226127 11.210975 6.768345 8.007228 24 C 6.297209 9.317122 9.905933 5.611660 7.147308 25 C 4.981842 7.997376 8.968448 4.473589 6.123606 26 C 5.266993 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928161 6.837455 4.794721 3.124972 33 H 6.782687 3.424322 5.081057 4.308439 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357058 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847542 37 H 4.424022 8.743925 11.363591 6.578001 7.298247 38 H 6.770950 10.821204 12.678316 7.984218 8.807365 39 H 7.122506 9.756664 9.743998 5.799739 7.475692 40 H 4.925970 7.377600 7.958794 3.626019 5.627417 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449572 44 H 4.153629 2.315878 6.154668 3.361514 2.072641 45 H 3.494986 3.844206 6.773015 2.723600 2.043562 46 H 4.209505 4.652275 5.472445 2.627841 5.186466 47 H 3.464359 4.390144 6.573534 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186726 11.276862 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962267 0.000000 11 C 2.203732 1.321983 5.672338 11.349281 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172543 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028378 8.039320 2.306679 7.760710 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252533 10.400549 6.487083 1.163107 9.112917 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543045 8.796584 3.732599 4.832374 7.721778 22 C 7.268858 9.520633 4.877819 3.510173 8.339917 23 C 7.197319 9.410065 5.090055 2.592275 8.176542 24 C 6.376947 8.549056 4.252046 3.511258 7.359424 25 C 5.543383 7.742701 2.871081 4.833950 6.659306 26 C 4.030771 4.384340 4.428572 11.349543 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494143 5.080837 6.533952 12.828817 5.644490 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220031 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359922 9.665660 1.081882 33 H 3.232569 2.148952 6.167528 12.293744 3.146768 34 H 3.251703 5.040935 1.913832 8.166089 4.395268 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897802 8.927701 3.350617 7.717064 8.197396 37 H 6.908649 9.115430 4.073363 5.635861 8.110831 38 H 8.098119 10.329697 5.836083 3.492406 9.136812 39 H 6.639110 8.699378 4.891985 3.494772 7.502418 40 H 5.135344 7.229776 2.524958 5.648040 6.229143 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263845 8.282895 14.922185 7.144159 43 H 6.722188 6.106763 7.453148 14.707889 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645383 6.978074 2.990740 9.638740 6.678419 47 H 6.640982 7.930859 3.470234 10.544963 7.750375 48 H 6.088566 6.954194 4.179703 11.327551 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213436 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386757 8.973217 8.930555 8.920799 9.263587 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381605 6.411711 6.529584 6.146627 6.769434 22 C 9.262768 7.492123 7.596450 7.344967 7.885374 23 C 9.267951 7.684052 7.631081 7.543968 7.934402 24 C 8.384606 6.840147 6.599869 6.599408 6.872791 25 C 7.406787 5.641349 5.344393 5.237346 5.562441 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131220 5.747418 5.877624 4.951777 5.672068 37 H 8.621518 6.564211 6.821427 6.313051 7.047304 38 H 10.098420 8.352966 8.558065 8.275875 8.864000 39 H 8.636434 7.297514 6.941223 7.075227 7.214659 40 H 6.860259 5.154847 4.628404 4.613568 4.790855 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021262 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943548 7.060153 8.909893 7.156928 33 H 5.732498 7.626440 7.224897 11.301372 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382594 5.142267 5.011106 9.887904 6.132714 45 H 2.554876 3.925595 3.539290 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574378 5.084865 47 H 2.690678 4.482426 4.395246 9.434629 5.581537 48 H 3.436327 5.707076 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038002 9.079497 9.034266 7.925747 6.715107 27 C 8.701213 9.609098 9.364006 8.141998 7.057331 28 C 10.084496 10.992477 10.722788 9.478706 8.418513 29 C 10.848528 11.856185 11.712666 10.522979 9.381384 30 C 10.332890 11.440588 11.459996 10.364851 9.134185 31 C 8.979199 10.110787 10.191784 9.149172 7.886791 32 H 7.930556 8.381537 8.115127 7.353333 6.843864 33 H 9.104148 10.069956 10.132482 9.232138 8.174438 34 H 5.107208 6.002232 5.849499 4.732821 3.539556 35 H 6.804351 8.074402 8.403554 7.546450 6.171339 36 H 2.932296 4.252799 5.275586 5.288422 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251589 9.044854 8.668637 7.394873 6.411511 42 H 11.925693 12.922291 12.749783 11.539434 10.419768 43 H 11.064791 12.224687 12.326940 11.277438 10.014075 44 H 7.097185 8.255979 8.569511 7.792929 6.556461 45 H 5.425958 6.527301 6.827121 6.108555 4.918104 46 H 6.441718 7.429043 7.308094 6.150820 4.920393 47 H 6.779221 7.935565 8.090675 7.125550 5.813451 48 H 7.832419 8.935365 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449298 7.212615 7.220847 33 H 3.166486 3.691053 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341465 9.146001 10.516516 11.167019 10.526918 38 H 10.057748 10.632965 12.018661 12.853055 12.391351 39 H 8.148506 8.179875 9.462086 10.598637 10.582424 40 H 5.896213 6.121870 7.460154 8.471807 8.316548 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436735 46 H 3.324163 3.653794 4.733133 5.437920 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026384 4.977356 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548867 5.221554 5.207273 37 H 9.149665 8.385510 9.278776 5.635460 6.817833 38 H 11.045398 9.135766 10.909102 7.025665 8.942896 39 H 9.444209 7.408399 9.509010 5.021427 8.084454 40 H 7.128759 6.481443 7.589309 2.755664 5.630268 41 H 3.369568 5.286250 4.249559 3.171776 4.523268 42 H 3.390737 7.995268 4.866333 6.933455 6.065733 43 H 2.136404 8.009652 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679643 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649827 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312666 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807135 10.090439 7.331105 5.431293 42 H 11.095783 12.250110 13.924516 11.573568 9.489883 43 H 9.732363 11.175768 13.144309 11.547106 9.237936 44 H 6.033366 7.108801 9.063424 8.307990 6.114540 45 H 4.831136 5.527621 7.345638 6.680161 4.606841 46 H 5.808382 6.877570 8.454211 6.377351 4.041417 47 H 5.372540 6.965282 8.864656 7.544050 5.156752 48 H 6.703194 8.112407 9.924596 8.087624 5.702775 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392312 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190145313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1177. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1350 735. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000385 0.000000104 2 9 0.000000302 0.000000899 0.000000549 3 9 -0.000000142 0.000000595 0.000000032 4 8 -0.000000070 0.000000014 -0.000000011 5 7 0.000000470 -0.000000056 0.000000509 6 7 0.000000463 -0.000000410 0.000000258 7 7 0.000000750 -0.000000239 0.000000583 8 7 -0.000000143 -0.000000041 -0.000000126 9 7 -0.000000465 -0.000001782 -0.000000974 10 6 0.000000602 -0.000000556 0.000000506 11 6 0.000000589 -0.000000094 0.000000560 12 6 0.000000363 0.000000168 0.000000362 13 6 0.000000069 0.000000297 0.000000143 14 6 -0.000000070 0.000000503 0.000000047 15 6 -0.000000387 0.000000681 -0.000000170 16 6 -0.000000114 0.000000291 0.000000007 17 6 -0.000000071 0.000000002 -0.000000083 18 6 -0.000000144 -0.000000195 -0.000000209 19 6 -0.000000268 -0.000001597 -0.000000717 20 6 -0.000000219 -0.000000527 -0.000000384 21 6 -0.000000158 -0.000000743 -0.000000395 22 6 -0.000000304 -0.000001026 -0.000000477 23 6 -0.000000360 -0.000001170 -0.000000707 24 6 -0.000000374 -0.000000977 -0.000000755 25 6 -0.000000376 -0.000000626 -0.000000518 26 6 0.000000037 0.000000540 0.000000178 27 6 -0.000000047 0.000000461 0.000000084 28 6 -0.000000053 0.000000681 0.000000152 29 6 0.000000077 0.000000957 0.000000344 30 6 0.000000170 0.000001039 0.000000494 31 6 0.000000163 0.000000820 0.000000404 32 1 0.000000665 -0.000000785 0.000000399 33 1 0.000000655 0.000000268 0.000000688 34 1 -0.000000122 -0.000000064 -0.000000131 35 1 0.000000022 0.000000722 0.000000215 36 1 -0.000000088 -0.000000048 -0.000000101 37 1 -0.000000043 -0.000000665 -0.000000232 38 1 -0.000000154 -0.000001234 -0.000000496 39 1 -0.000000467 -0.000001084 -0.000000782 40 1 -0.000000369 -0.000000509 -0.000000501 41 1 -0.000000151 0.000000248 -0.000000065 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000436 0.000000350 0.000000532 45 1 0.000000332 -0.000000016 0.000000299 46 1 -0.000000471 0.000000478 -0.000000312 47 1 -0.000000472 0.000000803 -0.000000216 48 1 -0.000000372 0.000000852 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000528 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 0.000000027 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -6.41D-11 DEPred=-3.22D-12 R= 1.99D+01 Trust test= 1.99D+01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.52141534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.105318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690777 12.639387 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975032 10 6 0 3.039183 11.819602 5.596143 11 6 0 1.470184 12.222793 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351949 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347900 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102703 33 1 0 0.819238 12.621140 3.514911 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020154 6.779476 10.485422 38 1 0 0.631324 5.743124 11.980529 39 1 0 3.191613 4.950925 8.610011 40 1 0 1.514962 5.971736 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088950 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191590 6.206965 3.088519 1.350426 7 N 7.631360 5.337293 5.675142 4.507055 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150265 9.016920 10.175142 10 C 7.212570 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029097 5.271992 3.817853 1.345972 12 C 4.088579 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055171 21 C 4.699786 8.733156 10.833277 6.075912 7.048722 22 C 6.074299 9.959011 11.629714 6.963142 7.959524 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317115 9.905926 5.611650 7.147282 25 C 4.981844 7.997368 8.968441 4.473577 6.123579 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837472 4.794720 3.124972 33 H 6.782700 3.424329 5.081034 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821216 12.678329 7.984230 8.807388 39 H 7.122508 9.756650 9.743984 5.799722 7.475651 40 H 4.925974 7.377584 7.958778 3.625994 5.627371 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186713 11.276843 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962247 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603048 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711593 6.433656 1.304840 8.894367 5.985053 17 C 6.028376 8.039324 2.306679 7.760711 7.344407 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632506 7.872632 2.462875 5.393382 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376915 8.549016 4.252045 3.511258 7.359383 25 C 5.543349 7.742663 2.871078 4.833950 6.659266 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406748 4.500218 5.184423 11.515258 4.793940 28 C 5.494156 5.080836 6.533952 12.828818 5.644501 29 C 6.186652 5.536353 7.209795 13.920857 6.317580 30 C 5.925642 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040924 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927707 3.350617 7.717067 8.197396 37 H 6.908681 9.115468 4.073368 5.635860 8.110865 38 H 8.098140 10.329722 5.836086 3.492406 9.136834 39 H 6.639061 8.699317 4.891982 3.494773 7.502356 40 H 5.135289 7.229714 2.524953 5.648040 6.229080 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135028 6.263850 8.282896 14.922185 7.144171 43 H 6.722197 6.106772 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978067 2.990743 9.638746 6.678417 47 H 6.640983 7.930856 3.470236 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672956 18 C 6.677298 4.387644 4.271201 3.671005 4.347086 19 C 10.386746 8.973216 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411729 6.529594 6.146631 6.769432 22 C 9.262781 7.492138 7.596458 7.344970 7.885374 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384575 6.840133 6.599860 6.599407 6.872798 25 C 7.406756 5.641333 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621557 6.564243 6.821446 6.313057 7.047300 38 H 10.098446 8.352988 8.558078 8.275879 8.863997 39 H 8.636384 7.297489 6.941207 7.075224 7.214669 40 H 6.860206 5.154816 4.628384 4.613564 4.790868 41 H 4.034883 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943544 7.060145 8.909869 7.156915 33 H 5.732499 7.626450 7.224900 11.301362 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382598 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539294 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038011 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522972 9.381376 30 C 10.332899 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930567 8.381543 8.115106 7.353286 6.843820 33 H 9.104168 10.069970 10.132475 9.232110 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394865 6.411502 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277431 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090678 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212630 7.220859 33 H 3.166475 3.691033 4.104781 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341482 9.146018 10.516532 11.167035 10.526935 38 H 10.057761 10.632978 12.018674 12.853067 12.391364 39 H 8.148491 8.179860 9.462072 10.598623 10.582410 40 H 5.896195 6.121851 7.460137 8.471791 8.316533 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026378 4.977344 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747113 8.548880 5.221555 5.207273 37 H 9.149682 8.385542 9.278816 5.635475 6.817839 38 H 11.045411 9.135787 10.909129 7.025676 8.942900 39 H 9.444195 7.408330 9.508964 5.021412 8.084450 40 H 7.128743 6.481376 7.589261 2.755639 5.630263 41 H 3.369568 5.286260 4.249537 3.171778 4.523268 42 H 3.390737 7.995285 4.866320 6.933456 6.065733 43 H 2.136404 8.009665 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262545 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302388 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732364 11.175785 13.144322 11.547093 9.237921 44 H 6.033378 7.108835 9.063449 8.307968 6.114514 45 H 4.831144 5.527655 7.345663 6.680138 4.606811 46 H 5.808378 6.877565 8.454209 6.377365 4.041434 47 H 5.372533 6.965268 8.864646 7.544066 5.156773 48 H 6.703191 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392310 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190860550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000074 0.000000407 0.000000054 2 9 0.000000248 0.000000917 0.000000531 3 9 -0.000000159 0.000000601 0.000000036 4 8 -0.000000067 0.000000058 -0.000000113 5 7 0.000000473 -0.000000156 0.000000339 6 7 0.000000492 -0.000000380 0.000000390 7 7 0.000000713 -0.000000315 0.000000630 8 7 -0.000000215 -0.000000000 -0.000000216 9 7 -0.000000471 -0.000001777 -0.000000982 10 6 0.000000636 -0.000000515 0.000000377 11 6 0.000000673 0.000000103 0.000000683 12 6 0.000000293 0.000000106 0.000000379 13 6 0.000000040 0.000000323 0.000000135 14 6 -0.000000128 0.000000529 0.000000080 15 6 -0.000000333 0.000000650 -0.000000139 16 6 0.000000023 0.000000220 -0.000000007 17 6 -0.000000132 -0.000000005 -0.000000052 18 6 -0.000000152 -0.000000153 -0.000000253 19 6 -0.000000395 -0.000001527 -0.000000826 20 6 -0.000000195 -0.000000557 -0.000000284 21 6 -0.000000144 -0.000000722 -0.000000350 22 6 -0.000000149 -0.000001082 -0.000000538 23 6 -0.000000367 -0.000001168 -0.000000676 24 6 -0.000000405 -0.000000997 -0.000000642 25 6 -0.000000301 -0.000000707 -0.000000517 26 6 0.000000061 0.000000537 0.000000268 27 6 -0.000000054 0.000000469 0.000000090 28 6 -0.000000015 0.000000652 0.000000186 29 6 0.000000047 0.000000981 0.000000354 30 6 0.000000191 0.000001040 0.000000442 31 6 0.000000199 0.000000816 0.000000431 32 1 0.000000643 -0.000000797 0.000000380 33 1 0.000000631 0.000000246 0.000000686 34 1 -0.000000091 -0.000000106 -0.000000117 35 1 -0.000000014 0.000000688 0.000000221 36 1 -0.000000055 -0.000000058 -0.000000079 37 1 -0.000000051 -0.000000620 -0.000000238 38 1 -0.000000154 -0.000001205 -0.000000508 39 1 -0.000000496 -0.000001099 -0.000000792 40 1 -0.000000398 -0.000000506 -0.000000536 41 1 -0.000000120 0.000000229 -0.000000067 42 1 0.000000071 0.000001118 0.000000404 43 1 0.000000266 0.000001256 0.000000636 44 1 0.000000439 0.000000355 0.000000500 45 1 0.000000338 -0.000000011 0.000000325 46 1 -0.000000492 0.000000477 -0.000000322 47 1 -0.000000480 0.000000812 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 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 0.000000023 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= 1.68D-11 DEPred=-6.11D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.05080670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82965 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.087747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697038 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092800 6 7 0 2.119618 10.938332 5.949379 7 7 0 2.690762 12.639401 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201921 11.975030 10 6 0 3.039178 11.819610 5.596138 11 6 0 1.470170 12.222803 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875799 6.102693 33 1 0 0.819218 12.621153 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069887 8.959579 37 1 0 -1.020134 6.779518 10.485426 38 1 0 0.631343 5.743162 11.980533 39 1 0 3.191592 4.950881 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497250 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889966 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206954 3.088517 1.350426 7 N 7.631356 5.337288 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150263 9.016920 10.175147 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029093 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175001 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048707 22 C 6.074299 9.959005 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007225 24 C 6.297209 9.317121 9.905931 5.611657 7.147302 25 C 4.981843 7.997374 8.968446 4.473587 6.123599 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998006 6.928162 6.837458 4.794720 3.124972 33 H 6.782690 3.424324 5.081053 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821207 12.678318 7.984220 8.807368 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377596 7.958790 3.626014 5.627407 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449573 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444743 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962261 0.000000 11 C 2.203732 1.321983 5.672336 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610607 5.902656 2.477977 10.052247 5.731835 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242643 7.370881 1.378628 6.862795 6.549241 19 C 8.252529 10.400544 6.487083 1.163107 9.112912 20 C 5.632511 7.872637 2.462875 5.393382 6.856316 21 C 6.543047 8.796586 3.732600 4.832374 7.721779 22 C 7.268859 9.520634 4.877820 3.510173 8.339917 23 C 7.197315 9.410060 5.090055 2.592275 8.176537 24 C 6.376940 8.549047 4.252046 3.511258 7.359415 25 C 5.543375 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384340 4.428572 11.349542 4.665397 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494146 5.080837 6.533951 12.828817 5.644492 29 C 6.186643 5.536350 7.209795 13.920857 6.317570 30 C 5.925635 5.438107 6.691542 13.794184 6.220033 31 C 4.916582 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359919 9.665653 1.081882 33 H 3.232569 2.148952 6.167528 12.293740 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908654 9.115437 4.073364 5.635861 8.110837 38 H 8.098122 10.329700 5.836084 3.492406 9.136815 39 H 6.639099 8.699365 4.891984 3.494772 7.502404 40 H 5.135332 7.229763 2.524957 5.648040 6.229129 41 H 4.196345 4.568177 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922184 7.144161 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521032 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930858 3.470234 10.544965 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994554 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492126 7.596451 7.344968 7.885374 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384599 6.840143 6.599867 6.599408 6.872793 25 C 7.406780 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621525 6.564217 6.821431 6.313052 7.047304 38 H 10.098424 8.352970 8.558067 8.275876 8.864000 39 H 8.636423 7.297508 6.941219 7.075226 7.214662 40 H 6.860248 5.154841 4.628400 4.613567 4.790858 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084846 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525252 7.368942 28 C 6.127441 8.530597 7.905708 11.859848 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943547 7.060151 8.909886 7.156924 33 H 5.732498 7.626442 7.224898 11.301369 8.089864 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759358 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722787 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440590 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115121 7.353322 6.843854 33 H 9.104151 10.069958 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288423 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064793 12.224688 12.326939 11.277436 10.014073 44 H 7.097188 8.255982 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150823 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449300 7.212617 7.220849 33 H 3.166485 3.691050 4.104798 4.099189 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167022 10.526921 38 H 10.057750 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733132 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481658 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026382 4.977354 0.000000 35 H 2.834332 7.123832 4.781308 3.478078 0.000000 36 H 7.859563 8.747116 8.548870 5.221555 5.207273 37 H 9.149668 8.385515 9.278783 5.635463 6.817834 38 H 11.045400 9.135769 10.909106 7.025667 8.942896 39 H 9.444206 7.408383 9.509001 5.021423 8.084454 40 H 7.128756 6.481428 7.589299 2.755659 5.630267 41 H 3.369568 5.286251 4.249555 3.171776 4.523268 42 H 3.390737 7.995271 4.866331 6.933455 6.065734 43 H 2.136404 8.009655 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559924 45 H 4.108170 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262554 2.649828 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095784 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033369 7.108807 9.063429 8.307985 6.114535 45 H 4.831139 5.527627 7.345643 6.680156 4.606835 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703193 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392311 6.055865 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190376648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000013 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1615 1397. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000043 0.000000390 0.000000100 2 9 0.000000312 0.000000896 0.000000539 3 9 -0.000000132 0.000000594 0.000000024 4 8 -0.000000086 0.000000013 -0.000000001 5 7 0.000000578 -0.000000055 0.000000573 6 7 0.000000372 -0.000000393 0.000000171 7 7 0.000000810 -0.000000180 0.000000562 8 7 -0.000000159 -0.000000037 -0.000000119 9 7 -0.000000415 -0.000001813 -0.000000929 10 6 0.000000599 -0.000000604 0.000000557 11 6 0.000000451 -0.000000170 0.000000552 12 6 0.000000398 0.000000222 0.000000373 13 6 0.000000065 0.000000296 0.000000131 14 6 -0.000000070 0.000000501 0.000000038 15 6 -0.000000391 0.000000682 -0.000000174 16 6 -0.000000090 0.000000287 0.000000016 17 6 -0.000000067 0.000000007 -0.000000083 18 6 -0.000000135 -0.000000196 -0.000000227 19 6 -0.000000499 -0.000001455 -0.000000923 20 6 -0.000000217 -0.000000528 -0.000000390 21 6 -0.000000149 -0.000000751 -0.000000349 22 6 -0.000000177 -0.000001081 -0.000000519 23 6 -0.000000271 -0.000001225 -0.000000633 24 6 -0.000000392 -0.000000989 -0.000000611 25 6 -0.000000337 -0.000000646 -0.000000519 26 6 0.000000047 0.000000537 0.000000162 27 6 -0.000000066 0.000000465 0.000000102 28 6 -0.000000055 0.000000677 0.000000165 29 6 0.000000078 0.000000961 0.000000333 30 6 0.000000160 0.000001042 0.000000505 31 6 0.000000167 0.000000810 0.000000420 32 1 0.000000685 -0.000000777 0.000000404 33 1 0.000000670 0.000000276 0.000000690 34 1 -0.000000118 -0.000000060 -0.000000141 35 1 0.000000023 0.000000720 0.000000215 36 1 -0.000000092 -0.000000051 -0.000000096 37 1 -0.000000054 -0.000000659 -0.000000235 38 1 -0.000000169 -0.000001222 -0.000000525 39 1 -0.000000497 -0.000001072 -0.000000794 40 1 -0.000000376 -0.000000508 -0.000000506 41 1 -0.000000153 0.000000251 -0.000000069 42 1 0.000000072 0.000001128 0.000000391 43 1 0.000000266 0.000001266 0.000000622 44 1 0.000000442 0.000000335 0.000000538 45 1 0.000000328 -0.000000014 0.000000288 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000801 -0.000000218 48 1 -0.000000372 0.000000849 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 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= 1.73D-11 DEPred=-4.09D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.35015209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.983375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386532 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092800 6 7 0 2.119617 10.938329 5.949386 7 7 0 2.690779 12.639385 4.570849 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039184 11.819599 5.596144 11 6 0 1.470186 12.222791 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110092 6.365456 10.063854 22 6 0 0.820324 5.789940 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266351 5.347904 9.013794 25 6 0 1.326211 5.922811 8.172841 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819241 12.621139 3.514911 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020156 6.779472 10.485422 38 1 0 0.631323 5.743121 11.980528 39 1 0 3.191616 4.950931 8.610012 40 1 0 1.514965 5.971741 7.106329 41 1 0 1.959747 8.677231 2.417917 42 1 0 0.455424 10.811354 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485820 6.497252 3.634456 47 1 0 -2.261074 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849370 0.000000 6 N 5.931011 5.191591 6.206966 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597619 4.029099 5.271992 3.817852 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075913 7.048723 22 C 6.074299 9.959011 11.629714 6.963142 7.959524 23 C 6.765145 10.226127 11.210976 6.768345 8.007220 24 C 6.297211 9.317114 9.905925 5.611649 7.147279 25 C 4.981844 7.997367 8.968440 4.473576 6.123575 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837474 4.794719 3.124972 33 H 6.782702 3.424331 5.081033 4.308424 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743943 11.363608 6.578019 7.298284 38 H 6.770949 10.821217 12.678330 7.984231 8.807389 39 H 7.122508 9.756649 9.743982 5.799720 7.475646 40 H 4.925974 7.377583 7.958776 3.625992 5.627366 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632504 7.872630 2.462875 5.393382 6.856307 21 C 6.543059 8.796600 3.732602 4.832374 7.721790 22 C 7.268867 9.520642 4.877821 3.510173 8.339924 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376910 8.549011 4.252045 3.511258 7.359377 25 C 5.543345 7.742658 2.871078 4.833950 6.659261 26 C 4.030779 4.384341 4.428572 11.349542 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080837 6.533952 12.828818 5.644502 29 C 6.186654 5.536354 7.209795 13.920857 6.317581 30 C 5.925643 5.438113 6.691542 13.794183 6.220043 31 C 4.916588 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359910 9.665629 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717066 8.197396 37 H 6.908682 9.115470 4.073368 5.635860 8.110867 38 H 8.098141 10.329722 5.836086 3.492405 9.136834 39 H 6.639055 8.699310 4.891982 3.494772 7.502348 40 H 5.135282 7.229708 2.524953 5.648040 6.229073 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135030 6.263852 8.282896 14.922185 7.144173 43 H 6.722198 6.106774 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381624 6.411731 6.529595 6.146631 6.769432 22 C 9.262780 7.492139 7.596459 7.344971 7.885374 23 C 9.267939 7.684052 7.631081 7.543969 7.934406 24 C 8.384571 6.840131 6.599860 6.599407 6.872800 25 C 7.406752 5.641331 5.344382 5.237345 5.562449 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410793 4.728963 3.809607 4.770381 4.656372 29 C 4.714871 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596349 4.874732 5.922515 34 H 4.400215 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131230 5.747427 5.877627 4.951776 5.672063 37 H 8.621559 6.564245 6.821447 6.313058 7.047300 38 H 10.098447 8.352990 8.558079 8.275879 8.863997 39 H 8.636378 7.297486 6.941206 7.075224 7.214671 40 H 6.860200 5.154813 4.628382 4.613564 4.790869 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787406 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579268 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060143 8.909864 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134947 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715097 27 C 8.701223 9.609107 9.364007 8.141989 7.057321 28 C 10.084506 10.992486 10.722789 9.478697 8.418504 29 C 10.848538 11.856194 11.712666 10.522971 9.381375 30 C 10.332900 11.440597 11.459997 10.364843 9.134176 31 C 8.979209 10.110795 10.191784 9.149163 7.886782 32 H 7.930565 8.381541 8.115101 7.353279 6.843814 33 H 9.104169 10.069971 10.132473 9.232106 8.174407 34 H 5.107218 6.002239 5.849499 4.732812 3.539544 35 H 6.804354 8.074404 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539426 10.419760 43 H 11.064801 12.224695 12.326940 11.277430 10.014067 44 H 7.097207 8.255996 8.569514 7.792917 6.556447 45 H 5.425980 6.527319 6.827123 6.108541 4.918088 46 H 6.441716 7.429044 7.308100 6.150831 4.920404 47 H 6.779213 7.935559 8.090679 7.125562 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625566 6.449314 7.212632 7.220861 33 H 3.166475 3.691033 4.104780 4.099178 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341484 9.146019 10.516534 11.167037 10.526936 38 H 10.057762 10.632979 12.018675 12.853068 12.391365 39 H 8.148490 8.179859 9.462070 10.598622 10.582409 40 H 5.896193 6.121850 7.460135 8.471790 8.316531 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117913 4.162706 0.000000 34 H 4.435404 5.026376 4.977343 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548882 5.221555 5.207273 37 H 9.149684 8.385543 9.278819 5.635476 6.817840 38 H 11.045412 9.135786 10.909130 7.025676 8.942900 39 H 9.444193 7.408321 9.508959 5.021410 8.084450 40 H 7.128741 6.481368 7.589256 2.755637 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995287 4.866320 6.933456 6.065734 43 H 2.136404 8.009667 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788109 2.557235 3.021666 46 H 4.247580 7.421937 6.262544 2.649831 3.062936 47 H 4.427273 8.598616 6.839954 3.879416 2.513095 48 H 3.063716 7.888863 5.746273 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807153 10.090453 7.331088 5.431272 42 H 11.095784 12.250128 13.924530 11.573553 9.489867 43 H 9.732365 11.175786 13.144322 11.547092 9.237920 44 H 6.033380 7.108838 9.063451 8.307966 6.114512 45 H 4.831145 5.527658 7.345665 6.680136 4.606808 46 H 5.808378 6.877565 8.454209 6.377367 4.041436 47 H 5.372532 6.965267 8.864646 7.544069 5.156776 48 H 6.703190 8.112404 9.924595 8.087634 5.702786 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191258444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 237. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000058 0.000000404 0.000000067 2 9 0.000000246 0.000000917 0.000000531 3 9 -0.000000162 0.000000604 0.000000041 4 8 -0.000000056 0.000000052 -0.000000111 5 7 0.000000433 -0.000000175 0.000000352 6 7 0.000000510 -0.000000417 0.000000421 7 7 0.000000706 -0.000000363 0.000000684 8 7 -0.000000198 -0.000000008 -0.000000215 9 7 -0.000000494 -0.000001763 -0.000001003 10 6 0.000000647 -0.000000433 0.000000302 11 6 0.000000731 0.000000150 0.000000661 12 6 0.000000276 0.000000096 0.000000370 13 6 0.000000032 0.000000302 0.000000140 14 6 -0.000000122 0.000000527 0.000000081 15 6 -0.000000342 0.000000655 -0.000000138 16 6 -0.000000003 0.000000228 -0.000000023 17 6 -0.000000133 -0.000000002 -0.000000055 18 6 -0.000000160 -0.000000161 -0.000000220 19 6 -0.000000213 -0.000001639 -0.000000661 20 6 -0.000000201 -0.000000554 -0.000000288 21 6 -0.000000169 -0.000000703 -0.000000379 22 6 -0.000000274 -0.000001022 -0.000000501 23 6 -0.000000404 -0.000001149 -0.000000712 24 6 -0.000000393 -0.000000988 -0.000000777 25 6 -0.000000337 -0.000000686 -0.000000541 26 6 0.000000064 0.000000537 0.000000271 27 6 -0.000000033 0.000000463 0.000000073 28 6 -0.000000026 0.000000663 0.000000174 29 6 0.000000051 0.000000975 0.000000363 30 6 0.000000201 0.000001036 0.000000439 31 6 0.000000175 0.000000836 0.000000414 32 1 0.000000624 -0.000000807 0.000000375 33 1 0.000000626 0.000000246 0.000000691 34 1 -0.000000093 -0.000000106 -0.000000116 35 1 -0.000000012 0.000000691 0.000000221 36 1 -0.000000050 -0.000000055 -0.000000088 37 1 -0.000000030 -0.000000616 -0.000000239 38 1 -0.000000142 -0.000001199 -0.000000480 39 1 -0.000000477 -0.000001125 -0.000000794 40 1 -0.000000400 -0.000000521 -0.000000529 41 1 -0.000000119 0.000000228 -0.000000062 42 1 0.000000070 0.000001118 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000438 0.000000358 0.000000501 45 1 0.000000336 -0.000000014 0.000000341 46 1 -0.000000486 0.000000475 -0.000000320 47 1 -0.000000476 0.000000814 -0.000000208 48 1 -0.000000371 0.000000873 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000529 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 0.000000038 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= 1.73D-11 DEPred=-4.98D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.08243745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.256015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697037 2 9 0 -1.998398 10.815032 2.790370 3 9 0 2.386543 9.352730 -0.045690 4 8 0 1.084107 8.429512 4.475448 5 7 0 1.111875 11.211064 5.092801 6 7 0 2.119617 10.938332 5.949377 7 7 0 2.690755 12.639408 4.570856 8 7 0 -0.488454 7.380321 6.491849 9 7 0 3.765259 4.201918 11.975030 10 6 0 3.039174 11.819613 5.596138 11 6 0 1.470163 12.222809 4.280617 12 6 0 -0.110308 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342813 4.378001 15 6 0 -1.367099 7.117275 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684190 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110072 6.365495 10.063858 22 6 0 0.820343 5.789976 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266329 5.347857 9.013786 25 6 0 1.326191 5.922766 8.172833 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185577 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333108 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993488 11.875802 6.102692 33 1 0 0.819208 12.621160 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211279 8.976482 4.142131 36 1 0 -2.733576 7.069889 8.959579 37 1 0 -1.020119 6.779547 10.485428 38 1 0 0.631357 5.743190 11.980536 39 1 0 3.191578 4.950850 8.610001 40 1 0 1.514929 5.971666 7.106317 41 1 0 1.959754 8.677238 2.417922 42 1 0 0.455433 10.811360 -0.987683 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940702 11.088943 4.832316 45 1 0 -0.255090 10.114672 6.144217 46 1 0 -0.485810 6.497248 3.634456 47 1 0 -2.261064 6.515248 3.636674 48 1 0 -1.369383 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444967 3.889965 5.610906 2.849373 0.000000 6 N 5.931009 5.191587 6.206949 3.088515 1.350426 7 N 7.631352 5.337287 5.675146 4.507067 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016920 10.175149 10 C 7.212566 5.853089 6.192064 4.070752 2.082825 11 C 6.597607 4.029092 5.272004 3.817866 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343726 9.527854 4.980217 5.923939 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250046 7.982083 9.175003 20 C 3.983144 7.641961 9.476518 4.753336 6.055171 21 C 4.699787 8.733142 10.833265 6.075899 7.048695 22 C 6.074299 9.959000 11.629702 6.963131 7.959503 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297208 9.317125 9.905936 5.611663 7.147314 25 C 4.981842 7.997379 8.968452 4.473593 6.123612 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837453 4.794720 3.124972 33 H 6.782685 3.424323 5.081062 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254359 10.607632 6.044063 6.847540 37 H 4.424022 8.743917 11.363585 6.577994 7.298231 38 H 6.770951 10.821199 12.678311 7.984213 8.807352 39 H 7.122505 9.756668 9.744004 5.799745 7.475703 40 H 4.925969 7.377605 7.958801 3.626029 5.627432 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371085 2.555354 4.509793 5.768627 5.449572 44 H 4.153628 2.315877 6.154667 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723601 2.043562 46 H 4.209506 4.652275 5.472446 2.627842 5.186466 47 H 3.464361 4.390144 6.573535 3.944378 5.962190 48 H 4.611217 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444745 6.438601 0.000000 9 N 9.186724 11.276861 7.632928 0.000000 10 C 1.321749 1.358184 5.740538 9.962266 0.000000 11 C 2.203732 1.321983 5.672338 11.349280 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172543 10.365093 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028376 8.039317 2.306679 7.760709 7.344405 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252531 10.400548 6.487083 1.163107 9.112916 20 C 5.632511 7.872638 2.462875 5.393382 6.856317 21 C 6.543035 8.796573 3.732598 4.832375 7.721766 22 C 7.268849 9.520623 4.877818 3.510173 8.339906 23 C 7.197317 9.410064 5.090055 2.592275 8.176540 24 C 6.376954 8.549064 4.252047 3.511258 7.359432 25 C 5.543391 7.742710 2.871081 4.833950 6.659314 26 C 4.030769 4.384342 4.428572 11.349542 4.665395 27 C 4.406734 4.500222 5.184423 11.515257 4.793932 28 C 5.494141 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536350 7.209795 13.920857 6.317567 30 C 5.925632 5.438106 6.691542 13.794184 6.220030 31 C 4.916579 4.881694 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359922 9.665658 1.081882 33 H 3.232569 2.148952 6.167529 12.293743 3.146768 34 H 3.251702 5.040936 1.913832 8.166089 4.395268 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897800 8.927699 3.350617 7.717063 8.197393 37 H 6.908632 9.115412 4.073361 5.635862 8.110813 38 H 8.098105 10.329681 5.836082 3.492406 9.136796 39 H 6.639123 8.699393 4.891986 3.494772 7.502433 40 H 5.135360 7.229793 2.524960 5.648040 6.229161 41 H 4.196341 4.568181 4.926723 10.706383 4.597904 42 H 7.135015 6.263846 8.282895 14.922185 7.144158 43 H 6.722188 6.106764 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978076 2.990739 9.638740 6.678419 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088565 6.954195 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213434 4.789386 4.818322 3.915602 4.672960 18 C 6.677296 4.387639 4.271198 3.671004 4.347086 19 C 10.386757 8.973216 8.930555 8.920799 9.263587 20 C 7.394473 5.368946 5.284207 4.933881 5.478597 21 C 8.381595 6.411704 6.529579 6.146626 6.769435 22 C 9.262759 7.492117 7.596446 7.344966 7.885376 23 C 9.267950 7.684051 7.631081 7.543968 7.934402 24 C 8.384613 6.840151 6.599872 6.599409 6.872790 25 C 7.406795 5.641354 5.344396 5.237347 5.562440 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596359 4.874736 5.922525 34 H 4.400229 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737408 2.169004 1.093445 2.154471 36 H 8.131217 5.747416 5.877623 4.951777 5.672069 37 H 8.621501 6.564199 6.821420 6.313049 7.047307 38 H 10.098407 8.352957 8.558060 8.275874 8.864002 39 H 8.636447 7.297522 6.941228 7.075228 7.214657 40 H 6.860275 5.154859 4.628412 4.613570 4.790852 41 H 4.034898 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769878 7.943546 7.060151 8.909891 7.156926 33 H 5.732498 7.626437 7.224896 11.301371 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408514 40 H 3.783601 4.034811 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382593 5.142266 5.011104 9.887903 6.132713 45 H 2.554875 3.925592 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574378 5.084865 47 H 2.690678 4.482427 4.395247 9.434630 5.581538 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037998 9.079494 9.034266 7.925749 6.715110 27 C 8.701210 9.609095 9.364006 8.142001 7.057334 28 C 10.084493 10.992474 10.722787 9.478708 8.418516 29 C 10.848525 11.856182 11.712665 10.522982 9.381387 30 C 10.332886 11.440585 11.459996 10.364854 9.134188 31 C 8.979195 10.110783 10.191783 9.149174 7.886794 32 H 7.930544 8.381526 8.115125 7.353341 6.843873 33 H 9.104139 10.069947 10.132481 9.232145 8.174445 34 H 5.107205 6.002229 5.849498 4.732824 3.539560 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932298 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251586 9.044851 8.668637 7.394876 6.411515 42 H 11.925689 12.922288 12.749783 11.539437 10.419771 43 H 11.064787 12.224684 12.326939 11.277440 10.014078 44 H 7.097178 8.255973 8.569510 7.792934 6.556466 45 H 5.425950 6.527295 6.827120 6.108560 4.918110 46 H 6.441719 7.429045 7.308094 6.150818 4.920391 47 H 6.779224 7.935568 8.090676 7.125548 5.813448 48 H 7.832420 8.935365 8.935486 7.822520 6.540320 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625551 6.449296 7.212613 7.220846 33 H 3.166490 3.691058 4.104806 4.099196 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341458 9.145995 10.516510 11.167012 10.526911 38 H 10.057743 10.632960 12.018656 12.853050 12.391346 39 H 8.148511 8.179881 9.462092 10.598643 10.582429 40 H 5.896220 6.121877 7.460160 8.471814 8.316554 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324164 3.653795 4.733134 5.437921 5.221189 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481655 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026384 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747114 8.548864 5.221554 5.207273 37 H 9.149658 8.385491 9.278760 5.635454 6.817830 38 H 11.045393 9.135749 10.909089 7.025661 8.942894 39 H 9.444214 7.408416 9.509023 5.021432 8.084456 40 H 7.128765 6.481461 7.589324 2.755673 5.630270 41 H 3.369568 5.286247 4.249564 3.171776 4.523269 42 H 3.390737 7.995266 4.866337 6.933455 6.065733 43 H 2.136404 8.009651 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108171 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262560 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312671 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302379 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807129 10.090434 7.331111 5.431301 42 H 11.095783 12.250104 13.924511 11.573573 9.489889 43 H 9.732362 11.175761 13.144304 11.547111 9.237941 44 H 6.033365 7.108789 9.063415 8.307998 6.114550 45 H 4.831134 5.527607 7.345629 6.680169 4.606853 46 H 5.808382 6.877572 8.454213 6.377348 4.041412 47 H 5.372542 6.965288 8.864661 7.544046 5.156746 48 H 6.703196 8.112409 9.924598 8.087622 5.702772 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190265611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000023 0.000000370 0.000000120 2 9 0.000000317 0.000000896 0.000000536 3 9 -0.000000132 0.000000591 0.000000031 4 8 -0.000000076 0.000000013 0.000000001 5 7 0.000000480 0.000000032 0.000000558 6 7 0.000000470 -0.000000483 0.000000261 7 7 0.000000714 -0.000000262 0.000000599 8 7 -0.000000074 -0.000000060 -0.000000106 9 7 -0.000000399 -0.000001823 -0.000000914 10 6 0.000000611 -0.000000513 0.000000501 11 6 0.000000545 -0.000000123 0.000000451 12 6 0.000000387 0.000000208 0.000000349 13 6 0.000000064 0.000000255 0.000000151 14 6 -0.000000056 0.000000469 0.000000038 15 6 -0.000000422 0.000000703 -0.000000177 16 6 -0.000000255 0.000000355 -0.000000027 17 6 -0.000000049 0.000000035 -0.000000128 18 6 -0.000000149 -0.000000241 -0.000000121 19 6 -0.000000519 -0.000001442 -0.000000943 20 6 -0.000000217 -0.000000509 -0.000000454 21 6 -0.000000135 -0.000000765 -0.000000354 22 6 -0.000000189 -0.000001074 -0.000000504 23 6 -0.000000268 -0.000001224 -0.000000651 24 6 -0.000000384 -0.000000993 -0.000000597 25 6 -0.000000358 -0.000000625 -0.000000498 26 6 0.000000062 0.000000536 0.000000140 27 6 -0.000000052 0.000000455 0.000000097 28 6 -0.000000079 0.000000705 0.000000128 29 6 0.000000095 0.000000941 0.000000349 30 6 0.000000158 0.000001037 0.000000528 31 6 0.000000140 0.000000835 0.000000378 32 1 0.000000673 -0.000000794 0.000000418 33 1 0.000000681 0.000000265 0.000000726 34 1 -0.000000127 -0.000000053 -0.000000139 35 1 0.000000047 0.000000727 0.000000225 36 1 -0.000000110 -0.000000047 -0.000000100 37 1 -0.000000053 -0.000000668 -0.000000227 38 1 -0.000000166 -0.000001223 -0.000000530 39 1 -0.000000500 -0.000001072 -0.000000790 40 1 -0.000000362 -0.000000519 -0.000000504 41 1 -0.000000161 0.000000250 -0.000000054 42 1 0.000000070 0.000001131 0.000000393 43 1 0.000000268 0.000001267 0.000000619 44 1 0.000000449 0.000000334 0.000000563 45 1 0.000000328 -0.000000012 0.000000302 46 1 -0.000000455 0.000000476 -0.000000307 47 1 -0.000000462 0.000000798 -0.000000225 48 1 -0.000000371 0.000000841 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000529 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 0.000000030 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -1.18D-11 DEPred=-1.26D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.80202328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-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 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 -0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 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-3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.101242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697038 2 9 0 -1.998398 10.815036 2.790372 3 9 0 2.386535 9.352722 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111882 11.211062 5.092800 6 7 0 2.119617 10.938331 5.949384 7 7 0 2.690773 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039181 11.819603 5.596143 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110087 6.365466 10.063855 22 6 0 0.820329 5.789949 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922799 8.172839 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993492 11.875791 6.102702 33 1 0 0.819233 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069886 8.959578 37 1 0 -1.020147 6.779491 10.485424 38 1 0 0.631331 5.743139 11.980530 39 1 0 3.191606 4.950909 8.610009 40 1 0 1.514955 5.971721 7.106326 41 1 0 1.959749 8.677233 2.417918 42 1 0 0.455426 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255089 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444973 3.889968 5.610909 2.849371 0.000000 6 N 5.931009 5.191590 6.206962 3.088518 1.350426 7 N 7.631358 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175143 10 C 7.212568 5.853094 6.192075 4.070749 2.082825 11 C 6.597615 4.029097 5.271994 3.817855 1.345972 12 C 4.088577 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923944 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250047 7.982083 9.174997 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733153 10.833274 6.075910 7.048716 22 C 6.074299 9.959008 11.629712 6.963140 7.959519 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998003 6.928166 6.837469 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847546 37 H 4.424021 8.743936 11.363603 6.578013 7.298271 38 H 6.770949 10.821212 12.678326 7.984226 8.807380 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377588 7.958783 3.626002 5.627383 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153639 2.315876 6.154666 3.361514 2.072641 45 H 3.494989 3.844203 6.773016 2.723601 2.043562 46 H 4.209502 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390143 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632929 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376433 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172545 10.365096 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985053 17 C 6.028375 8.039322 2.306679 7.760710 7.344405 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252522 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872632 2.462875 5.393382 6.856310 21 C 6.543053 8.796593 3.732601 4.832374 7.721785 22 C 7.268863 9.520638 4.877821 3.510173 8.339920 23 C 7.197309 9.410051 5.090056 2.592275 8.176527 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793939 28 C 5.494153 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438111 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927705 3.350617 7.717066 8.197395 37 H 6.908669 9.115455 4.073366 5.635861 8.110853 38 H 8.098132 10.329712 5.836085 3.492406 9.136825 39 H 6.639074 8.699332 4.891983 3.494772 7.502371 40 H 5.135303 7.229730 2.524955 5.648040 6.229096 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922186 7.144169 43 H 6.722195 6.106772 7.453148 14.707888 6.988183 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766221 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638745 6.678418 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327555 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213441 4.789393 4.818324 3.915602 4.672956 18 C 6.677297 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394471 5.368949 5.284208 4.933881 5.478598 21 C 8.381617 6.411724 6.529591 6.146630 6.769433 22 C 9.262775 7.492133 7.596456 7.344970 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641337 5.344386 5.237345 5.562447 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131226 5.747424 5.877626 4.951777 5.672065 37 H 8.621545 6.564234 6.821440 6.313056 7.047301 38 H 10.098437 8.352981 8.558074 8.275878 8.863998 39 H 8.636397 7.297496 6.941212 7.075225 7.214667 40 H 6.860220 5.154826 4.628390 4.613565 4.790865 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731683 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294213 6.764966 27 C 4.872626 7.237430 6.552721 10.525254 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748799 29 C 6.579268 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223348 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060145 8.909872 7.156916 33 H 5.732499 7.626448 7.224899 11.301363 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142276 5.011111 9.887905 6.132718 45 H 2.554875 3.925600 3.539293 8.134948 4.485701 46 H 2.767097 4.797417 4.188657 8.574383 5.084867 47 H 2.690677 4.482421 4.395244 9.434632 5.581537 48 H 3.436327 5.707074 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038009 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609104 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712667 10.522974 9.381379 30 C 10.332897 11.440594 11.459997 10.364846 9.134180 31 C 8.979206 10.110793 10.191784 9.149167 7.886786 32 H 7.930560 8.381537 8.115108 7.353296 6.843830 33 H 9.104161 10.069965 10.132476 9.232117 8.174417 34 H 5.107214 6.002237 5.849499 4.732815 3.539549 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275587 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251596 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224693 12.326940 11.277433 10.014070 44 H 7.097200 8.255991 8.569513 7.792922 6.556452 45 H 5.425973 6.527313 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920401 47 H 6.779215 7.935561 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146014 10.516528 11.167031 10.526930 38 H 10.057758 10.632974 12.018671 12.853064 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582414 40 H 5.896200 6.121857 7.460142 8.471797 8.316537 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747112 8.548877 5.221555 5.207273 37 H 9.149677 8.385529 9.278804 5.635470 6.817837 38 H 11.045407 9.135777 10.909120 7.025672 8.942898 39 H 9.444199 7.408347 9.508976 5.021416 8.084452 40 H 7.128748 6.481393 7.589274 2.755647 5.630265 41 H 3.369568 5.286257 4.249542 3.171778 4.523268 42 H 3.390737 7.995282 4.866323 6.933456 6.065733 43 H 2.136404 8.009663 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312657 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807147 10.090449 7.331095 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489873 43 H 9.732364 11.175780 13.144318 11.547097 9.237926 44 H 6.033376 7.108826 9.063442 8.307975 6.114522 45 H 4.831142 5.527645 7.345656 6.680145 4.606820 46 H 5.808379 6.877567 8.454210 6.377361 4.041429 47 H 5.372535 6.965272 8.864649 7.544062 5.156768 48 H 6.703192 8.112406 9.924596 8.087631 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190896041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2561. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2930 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 367. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000015 0.000000398 0.000000065 2 9 0.000000240 0.000000921 0.000000535 3 9 -0.000000170 0.000000605 0.000000048 4 8 -0.000000053 0.000000061 -0.000000122 5 7 0.000000362 -0.000000122 0.000000267 6 7 0.000000593 -0.000000446 0.000000528 7 7 0.000000607 -0.000000398 0.000000650 8 7 -0.000000150 -0.000000022 -0.000000218 9 7 -0.000000433 -0.000001803 -0.000000947 10 6 0.000000635 -0.000000429 0.000000280 11 6 0.000000838 0.000000212 0.000000658 12 6 0.000000257 0.000000043 0.000000356 13 6 0.000000039 0.000000307 0.000000148 14 6 -0.000000113 0.000000519 0.000000091 15 6 -0.000000345 0.000000658 -0.000000135 16 6 -0.000000109 0.000000248 -0.000000044 17 6 -0.000000125 0.000000004 -0.000000085 18 6 -0.000000183 -0.000000172 -0.000000165 19 6 -0.000000482 -0.000001470 -0.000000906 20 6 -0.000000201 -0.000000540 -0.000000323 21 6 -0.000000138 -0.000000728 -0.000000317 22 6 -0.000000128 -0.000001084 -0.000000545 23 6 -0.000000326 -0.000001195 -0.000000640 24 6 -0.000000411 -0.000001007 -0.000000613 25 6 -0.000000281 -0.000000716 -0.000000516 26 6 0.000000067 0.000000532 0.000000282 27 6 -0.000000023 0.000000458 0.000000067 28 6 -0.000000028 0.000000670 0.000000151 29 6 0.000000058 0.000000967 0.000000371 30 6 0.000000203 0.000001036 0.000000436 31 6 0.000000169 0.000000847 0.000000397 32 1 0.000000626 -0.000000812 0.000000384 33 1 0.000000633 0.000000230 0.000000714 34 1 -0.000000093 -0.000000111 -0.000000107 35 1 -0.000000005 0.000000692 0.000000222 36 1 -0.000000058 -0.000000055 -0.000000080 37 1 -0.000000050 -0.000000612 -0.000000242 38 1 -0.000000158 -0.000001193 -0.000000523 39 1 -0.000000511 -0.000001098 -0.000000800 40 1 -0.000000401 -0.000000512 -0.000000544 41 1 -0.000000121 0.000000226 -0.000000056 42 1 0.000000069 0.000001118 0.000000412 43 1 0.000000268 0.000001255 0.000000638 44 1 0.000000439 0.000000368 0.000000506 45 1 0.000000340 -0.000000012 0.000000348 46 1 -0.000000486 0.000000476 -0.000000320 47 1 -0.000000476 0.000000812 -0.000000210 48 1 -0.000000372 0.000000873 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000529 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 0.000000036 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.96D-11 DEPred=-7.10D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.27207558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.610262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978181 6.697037 2 9 0 -1.998398 10.815031 2.790370 3 9 0 2.386545 9.352731 -0.045689 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111874 11.211065 5.092800 6 7 0 2.119617 10.938334 5.949376 7 7 0 2.690751 12.639412 4.570854 8 7 0 -0.488454 7.380320 6.491849 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039173 11.819617 5.596136 11 6 0 1.470160 12.222811 4.280616 12 6 0 -0.110308 10.438747 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342813 4.378001 15 6 0 -1.367098 7.117275 3.454776 16 6 0 -1.474113 7.894575 5.808750 17 6 0 -2.183379 7.277742 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981015 4.684187 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110071 6.365498 10.063858 22 6 0 0.820344 5.789978 10.913497 23 6 0 2.016638 5.276168 10.391301 24 6 0 2.266327 5.347852 9.013786 25 6 0 1.326190 5.922762 8.172833 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288439 1.971347 28 6 0 1.298763 9.714402 0.656574 29 6 0 0.333109 10.497243 0.042743 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993487 11.875807 6.102689 33 1 0 0.819204 12.621161 3.514931 34 1 0 0.904851 7.986687 5.328332 35 1 0 -2.211278 8.976481 4.142131 36 1 0 -2.733575 7.069892 8.959580 37 1 0 -1.020116 6.779552 10.485429 38 1 0 0.631359 5.743194 11.980537 39 1 0 3.191574 4.950842 8.610000 40 1 0 1.514926 5.971660 7.106316 41 1 0 1.959755 8.677239 2.417923 42 1 0 0.455434 10.811360 -0.987682 43 1 0 -1.573378 11.472711 0.357953 44 1 0 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6.343726 9.527854 4.980217 5.923938 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175006 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733142 10.833264 6.075898 7.048695 22 C 6.074299 9.958999 11.629702 6.963130 7.959504 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297208 9.317126 9.905937 5.611664 7.147319 25 C 4.981842 7.997380 8.968453 4.473594 6.123617 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929463 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998004 6.928159 6.837450 4.794721 3.124972 33 H 6.782682 3.424321 5.081064 4.308444 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254358 10.607632 6.044063 6.847539 37 H 4.424023 8.743916 11.363584 6.577993 7.298229 38 H 6.770951 10.821198 12.678310 7.984212 8.807351 39 H 7.122505 9.756670 9.744006 5.799747 7.475710 40 H 4.925969 7.377607 7.958803 3.626031 5.627439 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128861 43 H 7.371085 2.555354 4.509793 5.768627 5.449570 44 H 4.153625 2.315878 6.154668 3.361514 2.072641 45 H 3.494982 3.844206 6.773014 2.723600 2.043562 46 H 4.209507 4.652275 5.472447 2.627841 5.186467 47 H 3.464362 4.390144 6.573535 3.944378 5.962190 48 H 4.611218 3.469286 4.882164 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740541 9.962272 0.000000 11 C 2.203732 1.321983 5.672340 11.349284 2.086854 12 C 2.433713 3.603048 3.376434 10.050673 3.472779 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477977 10.052246 5.731836 15 C 5.742883 6.943037 3.172542 10.365091 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028377 8.039317 2.306679 7.760709 7.344406 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252535 10.400553 6.487082 1.163107 9.112922 20 C 5.632515 7.872640 2.462875 5.393381 6.856321 21 C 6.543036 8.796573 3.732598 4.832374 7.721768 22 C 7.268851 9.520625 4.877818 3.510173 8.339909 23 C 7.197321 9.410068 5.090055 2.592275 8.176546 24 C 6.376961 8.549072 4.252047 3.511258 7.359440 25 C 5.543397 7.742717 2.871082 4.833950 6.659322 26 C 4.030768 4.384341 4.428572 11.349542 4.665394 27 C 4.406733 4.500222 5.184423 11.515257 4.793930 28 C 5.494139 5.080837 6.533952 12.828817 5.644487 29 C 6.186637 5.536348 7.209795 13.920857 6.317565 30 C 5.925630 5.438104 6.691542 13.794184 6.220028 31 C 4.916578 4.881692 5.366661 12.575043 5.443477 32 H 2.100892 2.150984 6.359925 9.665666 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897801 8.927698 3.350617 7.717063 8.197394 37 H 6.908631 9.115410 4.073361 5.635861 8.110812 38 H 8.098105 10.329681 5.836082 3.492405 9.136797 39 H 6.639132 8.699404 4.891986 3.494772 7.502444 40 H 5.135369 7.229803 2.524960 5.648040 6.229171 41 H 4.196340 4.568181 4.926723 10.706383 4.597904 42 H 7.135012 6.263844 8.282895 14.922185 7.144155 43 H 6.722186 6.106761 7.453148 14.707888 6.988171 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645383 6.978077 2.990738 9.638738 6.678420 47 H 6.640982 7.930860 3.470233 10.544962 7.750376 48 H 6.088565 6.954195 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504289 2.481298 17 C 7.213433 4.789384 4.818321 3.915602 4.672960 18 C 6.677297 4.387638 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930555 8.920798 9.263586 20 C 7.394475 5.368946 5.284207 4.933880 5.478597 21 C 8.381595 6.411703 6.529578 6.146626 6.769435 22 C 9.262760 7.492116 7.596446 7.344966 7.885375 23 C 9.267953 7.684052 7.631081 7.543967 7.934401 24 C 8.384619 6.840154 6.599873 6.599409 6.872788 25 C 7.406800 5.641356 5.344397 5.237347 5.562438 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744896 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714873 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596359 4.874735 5.922525 34 H 4.400231 2.662676 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131216 5.747415 5.877622 4.951777 5.672069 37 H 8.621499 6.564196 6.821418 6.313048 7.047307 38 H 10.098406 8.352955 8.558059 8.275873 8.864002 39 H 8.636455 7.297525 6.941230 7.075228 7.214655 40 H 6.860282 5.154863 4.628414 4.613570 4.790850 41 H 4.034899 3.827191 2.725648 3.862785 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058327 43 H 5.021261 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763958 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757348 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098614 31 C 4.533757 6.861606 6.616151 11.494363 7.770743 32 H 6.769879 7.943547 7.060154 8.909899 7.156930 33 H 5.732497 7.626435 7.224896 11.301374 8.089865 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741833 2.729838 4.583250 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883429 4.634025 2.675917 3.408513 40 H 3.783601 4.034810 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142263 5.011103 9.887903 6.132712 45 H 2.554875 3.925591 3.539288 8.134946 4.485696 46 H 2.767096 4.797420 4.188656 8.574376 5.084864 47 H 2.690678 4.482428 4.395247 9.434628 5.581537 48 H 3.436327 5.707078 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037997 9.079493 9.034266 7.925750 6.715111 27 C 8.701209 9.609094 9.364006 8.142002 7.057335 28 C 10.084492 10.992473 10.722788 9.478709 8.418517 29 C 10.848524 11.856181 11.712665 10.522983 9.381388 30 C 10.332886 11.440584 11.459996 10.364855 9.134189 31 C 8.979194 10.110783 10.191783 9.149175 7.886795 32 H 7.930546 8.381529 8.115132 7.353351 6.843882 33 H 9.104138 10.069948 10.132484 9.232150 8.174450 34 H 5.107204 6.002228 5.849498 4.732825 3.539561 35 H 6.804349 8.074400 8.403554 7.546451 6.171340 36 H 2.932299 4.252801 5.275585 5.288419 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251585 9.044850 8.668637 7.394877 6.411516 42 H 11.925688 12.922288 12.749783 11.539438 10.419772 43 H 11.064786 12.224683 12.326939 11.277441 10.014079 44 H 7.097176 8.255971 8.569511 7.792935 6.556467 45 H 5.425949 6.527293 6.827120 6.108562 4.918112 46 H 6.441719 7.429044 7.308092 6.150816 4.920389 47 H 6.779225 7.935568 8.090675 7.125545 5.813446 48 H 7.832419 8.935365 8.935485 7.822518 6.540319 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166490 3.691059 4.104807 4.099196 3.622104 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302285 8.313670 9.601724 10.033009 9.219310 37 H 8.341456 9.145994 10.516508 11.167011 10.526909 38 H 10.057742 10.632959 12.018655 12.853048 12.391345 39 H 8.148513 8.179883 9.462094 10.598644 10.582431 40 H 5.896222 6.121879 7.460162 8.471815 8.316556 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141687 5.436736 46 H 3.324164 3.653795 4.733135 5.437922 5.221189 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026386 4.977360 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747115 8.548861 5.221554 5.207273 37 H 9.149656 8.385490 9.278757 5.635453 6.817829 38 H 11.045392 9.135751 10.909088 7.025659 8.942894 39 H 9.444215 7.408428 9.509030 5.021434 8.084456 40 H 7.128767 6.481472 7.589331 2.755676 5.630270 41 H 3.369568 5.286246 4.249566 3.171776 4.523269 42 H 3.390737 7.995263 4.866337 6.933455 6.065733 43 H 2.136404 8.009649 4.124306 6.557336 4.578000 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247583 7.421938 6.262560 2.649826 3.062937 47 H 4.427274 8.598617 6.839959 3.879414 2.513093 48 H 3.063719 7.888857 5.746284 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312672 0.000000 38 H 4.712652 2.456981 0.000000 39 H 6.302378 4.959814 4.306164 0.000000 40 H 4.763451 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807128 10.090433 7.331113 5.431304 42 H 11.095783 12.250103 13.924510 11.573575 9.489891 43 H 9.732362 11.175760 13.144303 11.547113 9.237943 44 H 6.033362 7.108785 9.063413 8.308000 6.114553 45 H 4.831133 5.527604 7.345627 6.680172 4.606857 46 H 5.808383 6.877573 8.454213 6.377346 4.041410 47 H 5.372544 6.965289 8.864661 7.544043 5.156743 48 H 6.703196 8.112409 9.924597 8.087620 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556902 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190046203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000005 0.000000376 0.000000125 2 9 0.000000328 0.000000893 0.000000528 3 9 -0.000000123 0.000000589 0.000000022 4 8 -0.000000088 0.000000012 0.000000012 5 7 0.000000527 -0.000000033 0.000000614 6 7 0.000000380 -0.000000407 0.000000154 7 7 0.000000826 -0.000000180 0.000000575 8 7 -0.000000103 -0.000000050 -0.000000110 9 7 -0.000000420 -0.000001810 -0.000000933 10 6 0.000000596 -0.000000590 0.000000557 11 6 0.000000443 -0.000000217 0.000000516 12 6 0.000000439 0.000000246 0.000000359 13 6 0.000000075 0.000000292 0.000000148 14 6 -0.000000063 0.000000474 0.000000033 15 6 -0.000000416 0.000000696 -0.000000181 16 6 -0.000000191 0.000000318 0.000000019 17 6 -0.000000053 0.000000025 -0.000000112 18 6 -0.000000145 -0.000000220 -0.000000187 19 6 -0.000000437 -0.000001493 -0.000000869 20 6 -0.000000221 -0.000000512 -0.000000438 21 6 -0.000000160 -0.000000752 -0.000000359 22 6 -0.000000232 -0.000001054 -0.000000493 23 6 -0.000000268 -0.000001225 -0.000000644 24 6 -0.000000385 -0.000000986 -0.000000655 25 6 -0.000000361 -0.000000620 -0.000000528 26 6 0.000000063 0.000000530 0.000000126 27 6 -0.000000072 0.000000460 0.000000114 28 6 -0.000000069 0.000000690 0.000000150 29 6 0.000000090 0.000000949 0.000000334 30 6 0.000000144 0.000001040 0.000000537 31 6 0.000000149 0.000000822 0.000000401 32 1 0.000000687 -0.000000782 0.000000413 33 1 0.000000667 0.000000288 0.000000692 34 1 -0.000000124 -0.000000052 -0.000000147 35 1 0.000000044 0.000000726 0.000000221 36 1 -0.000000106 -0.000000046 -0.000000101 37 1 -0.000000048 -0.000000670 -0.000000234 38 1 -0.000000169 -0.000001225 -0.000000515 39 1 -0.000000487 -0.000001074 -0.000000794 40 1 -0.000000368 -0.000000514 -0.000000493 41 1 -0.000000163 0.000000254 -0.000000061 42 1 0.000000072 0.000001132 0.000000386 43 1 0.000000267 0.000001269 0.000000617 44 1 0.000000451 0.000000328 0.000000563 45 1 0.000000328 -0.000000008 0.000000280 46 1 -0.000000460 0.000000478 -0.000000307 47 1 -0.000000466 0.000000796 -0.000000224 48 1 -0.000000372 0.000000840 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000529 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 0.000000034 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= -2.36D-11 DEPred=-8.61D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.10139882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92355 0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13048 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11522 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 -0.00000 0.00000 -0.00000 -0.00000 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.287444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386535 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211061 5.092800 6 7 0 2.119616 10.938330 5.949385 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201927 11.975031 10 6 0 3.039181 11.819603 5.596144 11 6 0 1.470181 12.222795 4.280608 12 6 0 -0.110305 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342818 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183382 7.277739 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266345 5.347891 9.013792 25 6 0 1.326206 5.922798 8.172839 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714396 0.656569 29 6 0 0.333102 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436320 2.099190 32 1 0 3.993492 11.875791 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069887 8.959579 37 1 0 -1.020146 6.779493 10.485424 38 1 0 0.631333 5.743141 11.980530 39 1 0 3.191605 4.950908 8.610008 40 1 0 1.514955 5.971720 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515254 3.636679 48 1 0 -1.369392 7.424940 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923872 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444972 3.889968 5.610909 2.849370 0.000000 6 N 5.931008 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212567 5.853095 6.192075 4.070749 2.082825 11 C 6.597615 4.029098 5.271994 3.817855 1.345972 12 C 4.088576 3.016211 5.832486 2.422633 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715819 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343729 9.527855 4.980218 5.923943 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583979 12.250046 7.982083 9.174996 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048715 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147288 25 C 4.981844 7.997370 8.968444 4.473581 6.123585 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837470 4.794719 3.124972 33 H 6.782697 3.424329 5.081039 4.308428 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847545 37 H 4.424021 8.743936 11.363602 6.578012 7.298269 38 H 6.770949 10.821212 12.678325 7.984226 8.807378 39 H 7.122507 9.756654 9.743989 5.799727 7.475662 40 H 4.925973 7.377589 7.958784 3.626002 5.627384 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153638 2.315876 6.154666 3.361514 2.072641 45 H 3.494988 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464354 4.390144 6.573534 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050671 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370877 1.378628 6.862796 6.549235 19 C 8.252520 10.400531 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856308 21 C 6.543051 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520636 4.877821 3.510173 8.339917 23 C 7.197307 9.410050 5.090056 2.592275 8.176526 24 C 6.376922 8.549025 4.252046 3.511258 7.359392 25 C 5.543357 7.742672 2.871079 4.833950 6.659275 26 C 4.030777 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515258 4.793940 28 C 5.494154 5.080837 6.533952 12.828818 5.644500 29 C 6.186651 5.536354 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359912 9.665635 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251699 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927704 3.350617 7.717066 8.197393 37 H 6.908667 9.115453 4.073366 5.635860 8.110850 38 H 8.098129 10.329709 5.836085 3.492405 9.136822 39 H 6.639074 8.699332 4.891983 3.494772 7.502371 40 H 5.135304 7.229731 2.524955 5.648040 6.229097 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135027 6.263851 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213440 4.789392 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381616 6.411723 6.529590 6.146630 6.769433 22 C 9.262774 7.492133 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934405 24 C 8.384582 6.840137 6.599863 6.599407 6.872797 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131225 5.747423 5.877625 4.951777 5.672065 37 H 8.621543 6.564233 6.821440 6.313055 7.047302 38 H 10.098435 8.352980 8.558074 8.275878 8.863998 39 H 8.636397 7.297496 6.941212 7.075225 7.214667 40 H 6.860221 5.154826 4.628391 4.613566 4.790864 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099615 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875055 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769873 7.943542 7.060143 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382598 5.142275 5.011111 9.887904 6.132718 45 H 2.554875 3.925599 3.539293 8.134947 4.485700 46 H 2.767097 4.797417 4.188657 8.574382 5.084867 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722789 9.478701 8.418508 29 C 10.848535 11.856191 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979206 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353295 6.843829 33 H 9.104160 10.069964 10.132475 9.232117 8.174417 34 H 5.107214 6.002236 5.849499 4.732815 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044860 8.668638 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918094 46 H 6.441717 7.429044 7.308098 6.150827 4.920400 47 H 6.779216 7.935562 8.090678 7.125558 5.813459 48 H 7.832418 8.935365 8.935490 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341477 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632974 12.018670 12.853063 12.391360 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747110 8.548876 5.221555 5.207273 37 H 9.149677 8.385526 9.278803 5.635470 6.817837 38 H 11.045406 9.135773 10.909119 7.025672 8.942898 39 H 9.444199 7.408347 9.508976 5.021417 8.084452 40 H 7.128748 6.481393 7.589275 2.755648 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513094 48 H 3.063717 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959813 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807147 10.090448 7.331095 5.431280 42 H 11.095784 12.250122 13.924525 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237926 44 H 6.033375 7.108825 9.063441 8.307975 6.114523 45 H 4.831141 5.527644 7.345655 6.680145 4.606821 46 H 5.808380 6.877567 8.454210 6.377361 4.041429 47 H 5.372536 6.965273 8.864650 7.544061 5.156767 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191240994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 3145 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000409 0.000000059 2 9 0.000000243 0.000000919 0.000000531 3 9 -0.000000163 0.000000603 0.000000041 4 8 -0.000000064 0.000000057 -0.000000113 5 7 0.000000449 -0.000000151 0.000000317 6 7 0.000000511 -0.000000406 0.000000444 7 7 0.000000682 -0.000000343 0.000000639 8 7 -0.000000199 -0.000000022 -0.000000182 9 7 -0.000000501 -0.000001760 -0.000001010 10 6 0.000000641 -0.000000477 0.000000328 11 6 0.000000724 0.000000149 0.000000677 12 6 0.000000284 0.000000082 0.000000369 13 6 0.000000041 0.000000313 0.000000138 14 6 -0.000000126 0.000000522 0.000000077 15 6 -0.000000337 0.000000658 -0.000000136 16 6 -0.000000020 0.000000232 -0.000000032 17 6 -0.000000105 -0.000000010 -0.000000057 18 6 -0.000000145 -0.000000163 -0.000000217 19 6 -0.000000145 -0.000001679 -0.000000601 20 6 -0.000000205 -0.000000551 -0.000000291 21 6 -0.000000160 -0.000000699 -0.000000415 22 6 -0.000000324 -0.000000999 -0.000000483 23 6 -0.000000438 -0.000001128 -0.000000740 24 6 -0.000000391 -0.000000983 -0.000000839 25 6 -0.000000367 -0.000000677 -0.000000525 26 6 0.000000067 0.000000533 0.000000276 27 6 -0.000000040 0.000000464 0.000000078 28 6 -0.000000025 0.000000662 0.000000170 29 6 0.000000053 0.000000975 0.000000362 30 6 0.000000197 0.000001037 0.000000439 31 6 0.000000182 0.000000833 0.000000415 32 1 0.000000633 -0.000000803 0.000000377 33 1 0.000000637 0.000000241 0.000000701 34 1 -0.000000090 -0.000000108 -0.000000118 35 1 -0.000000013 0.000000690 0.000000221 36 1 -0.000000053 -0.000000055 -0.000000087 37 1 -0.000000028 -0.000000619 -0.000000236 38 1 -0.000000136 -0.000001207 -0.000000472 39 1 -0.000000466 -0.000001127 -0.000000787 40 1 -0.000000394 -0.000000520 -0.000000524 41 1 -0.000000118 0.000000226 -0.000000062 42 1 0.000000070 0.000001117 0.000000409 43 1 0.000000268 0.000001255 0.000000636 44 1 0.000000439 0.000000359 0.000000502 45 1 0.000000334 -0.000000013 0.000000341 46 1 -0.000000489 0.000000475 -0.000000321 47 1 -0.000000479 0.000000813 -0.000000207 48 1 -0.000000372 0.000000873 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000040 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.00D-11 DEPred=-8.29D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.87572886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24895 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57598 0.00000 0.00000 0.00001 0.00001 2.57599 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54684 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59948 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63837 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.118740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965200 7.978182 6.697037 2 9 0 -1.998398 10.815030 2.790370 3 9 0 2.386546 9.352733 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111873 11.211065 5.092801 6 7 0 2.119616 10.938334 5.949376 7 7 0 2.690750 12.639413 4.570857 8 7 0 -0.488454 7.380319 6.491848 9 7 0 3.765258 4.201914 11.975029 10 6 0 3.039171 11.819617 5.596138 11 6 0 1.470158 12.222812 4.280618 12 6 0 -0.110309 10.438746 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351946 8.342812 4.378000 15 6 0 -1.367097 7.117274 3.454775 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183379 7.277743 8.053090 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981016 4.684187 11.264259 20 6 0 0.124251 6.435522 8.682214 21 6 0 -0.110068 6.365504 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016638 5.276168 10.391300 24 6 0 2.266324 5.347846 9.013784 25 6 0 1.326187 5.922756 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185578 9.288440 1.971347 28 6 0 1.298764 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785512 10.862265 0.785314 31 6 0 -0.896473 10.436318 2.099191 32 1 0 3.993486 11.875807 6.102691 33 1 0 0.819202 12.621163 3.514934 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976480 4.142130 36 1 0 -2.733574 7.069893 8.959580 37 1 0 -1.020111 6.779564 10.485430 38 1 0 0.631364 5.743205 11.980538 39 1 0 3.191569 4.950831 8.609998 40 1 0 1.514921 5.971650 7.106315 41 1 0 1.959756 8.677240 2.417923 42 1 0 0.455435 10.811361 -0.987682 43 1 0 -1.573379 11.472710 0.357953 44 1 0 -0.940704 11.088941 4.832316 45 1 0 -0.255090 10.114670 6.144217 46 1 0 -0.485807 6.497247 3.634456 47 1 0 -2.261061 6.515246 3.636673 48 1 0 -1.369379 7.424934 2.406278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923867 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444964 3.889964 5.610905 2.849374 0.000000 6 N 5.931007 5.191586 6.206946 3.088515 1.350426 7 N 7.631349 5.337285 5.675147 4.507068 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175152 10 C 7.212564 5.853088 6.192062 4.070753 2.082825 11 C 6.597603 4.029091 5.272006 3.817868 1.345972 12 C 4.088567 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715825 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266031 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357607 8.778618 4.076001 5.343194 19 C 8.189468 11.583980 12.250046 7.982084 9.175005 20 C 3.983144 7.641961 9.476518 4.753336 6.055172 21 C 4.699787 8.733139 10.833262 6.075896 7.048689 22 C 6.074299 9.958997 11.629700 6.963128 7.959499 23 C 6.765144 10.226126 11.210975 6.768345 8.007228 24 C 6.297208 9.317127 9.905939 5.611666 7.147322 25 C 4.981841 7.997381 8.968454 4.473597 6.123621 26 C 5.266991 2.375272 3.626783 2.359043 3.020600 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685620 29 C 7.842457 3.617508 2.352515 4.948574 5.159369 30 C 6.929462 2.343837 3.609875 4.799048 4.719764 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928159 6.837450 4.794720 3.124972 33 H 6.782680 3.424322 5.081066 4.308445 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239591 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847537 37 H 4.424023 8.743912 11.363581 6.577989 7.298220 38 H 6.770951 10.821195 12.678308 7.984209 8.807344 39 H 7.122505 9.756673 9.744009 5.799751 7.475717 40 H 4.925968 7.377610 7.958807 3.626037 5.627447 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128862 43 H 7.371084 2.555354 4.509793 5.768627 5.449571 44 H 4.153623 2.315878 6.154668 3.361514 2.072641 45 H 3.494980 3.844206 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472447 2.627841 5.186467 47 H 3.464364 4.390144 6.573536 3.944378 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444747 6.438603 0.000000 9 N 9.186729 11.276867 7.632928 0.000000 10 C 1.321749 1.358184 5.740540 9.962272 0.000000 11 C 2.203732 1.321983 5.672340 11.349284 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299756 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477976 10.052247 5.731836 15 C 5.742882 6.943038 3.172541 10.365091 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028375 8.039315 2.306679 7.760709 7.344404 18 C 5.242643 7.370880 1.378628 6.862795 6.549241 19 C 8.252535 10.400553 6.487083 1.163107 9.112921 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543029 8.796567 3.732597 4.832375 7.721761 22 C 7.268845 9.520619 4.877818 3.510174 8.339902 23 C 7.197320 9.410068 5.090055 2.592275 8.176545 24 C 6.376965 8.549076 4.252048 3.511258 7.359445 25 C 5.543401 7.742721 2.871082 4.833950 6.659327 26 C 4.030768 4.384342 4.428572 11.349543 4.665394 27 C 4.406732 4.500223 5.184423 11.515257 4.793930 28 C 5.494139 5.080838 6.533952 12.828817 5.644487 29 C 6.186637 5.536349 7.209795 13.920857 6.317565 30 C 5.925630 5.438105 6.691542 13.794184 6.220028 31 C 4.916578 4.881693 5.366661 12.575043 5.443478 32 H 2.100892 2.150984 6.359924 9.665665 1.081882 33 H 3.232569 2.148952 6.167530 12.293747 3.146768 34 H 3.251703 5.040939 1.913832 8.166089 4.395270 35 H 5.086419 6.134392 3.322203 10.948506 6.145306 36 H 6.897798 8.927695 3.350617 7.717063 8.197391 37 H 6.908620 9.115399 4.073360 5.635862 8.110801 38 H 8.098097 10.329672 5.836082 3.492406 9.136788 39 H 6.639140 8.699412 4.891987 3.494772 7.502453 40 H 5.135378 7.229812 2.524961 5.648041 6.229181 41 H 4.196339 4.568182 4.926723 10.706384 4.597903 42 H 7.135012 6.263845 8.282895 14.922185 7.144155 43 H 6.722186 6.106762 7.453148 14.707889 6.988172 44 H 3.261298 3.957244 4.088087 10.981601 4.117854 45 H 2.521034 4.186617 2.766222 9.226172 3.749586 46 H 5.645382 6.978077 2.990738 9.638738 6.678420 47 H 6.640981 7.930861 3.470233 10.544962 7.750375 48 H 6.088564 6.954196 4.179702 11.327549 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213431 4.789383 4.818320 3.915602 4.672961 18 C 6.677295 4.387637 4.271198 3.671004 4.347086 19 C 10.386760 8.973217 8.930556 8.920799 9.263586 20 C 7.394474 5.368945 5.284206 4.933880 5.478597 21 C 8.381590 6.411698 6.529576 6.146625 6.769436 22 C 9.262754 7.492113 7.596444 7.344965 7.885376 23 C 9.267952 7.684051 7.631081 7.543967 7.934400 24 C 8.384623 6.840156 6.599875 6.599409 6.872787 25 C 7.406804 5.641359 5.344400 5.237348 5.562437 26 C 3.317695 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622874 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714875 5.089184 4.354289 5.125957 5.094788 30 C 4.376789 4.399718 3.851667 4.424464 4.635647 31 C 3.681186 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400231 2.662677 1.923721 2.474488 3.070479 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747413 5.877622 4.951777 5.672070 37 H 8.621489 6.564189 6.821414 6.313047 7.047308 38 H 10.098398 8.352950 8.558056 8.275872 8.864003 39 H 8.636463 7.297531 6.941233 7.075229 7.214654 40 H 6.860291 5.154869 4.628419 4.613571 4.790848 41 H 4.034900 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021262 5.080636 4.701048 5.099615 5.348148 44 H 2.720715 1.091176 2.189482 2.813672 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084851 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881816 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734350 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769878 7.943545 7.060152 8.909898 7.156928 33 H 5.732498 7.626434 7.224895 11.301374 8.089864 34 H 2.428736 4.179004 3.163876 7.102970 3.776768 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408514 40 H 3.783601 4.034809 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382592 5.142262 5.011102 9.887904 6.132712 45 H 2.554875 3.925589 3.539286 8.134946 4.485695 46 H 2.767096 4.797421 4.188656 8.574376 5.084864 47 H 2.690678 4.482430 4.395247 9.434628 5.581537 48 H 3.436327 5.707079 5.403614 10.242141 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037995 9.079491 9.034266 7.925752 6.715113 27 C 8.701207 9.609092 9.364006 8.142004 7.057337 28 C 10.084490 10.992472 10.722787 9.478711 8.418519 29 C 10.848522 11.856179 11.712665 10.522984 9.381390 30 C 10.332884 11.440582 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149177 7.886797 32 H 7.930539 8.381522 8.115130 7.353355 6.843886 33 H 9.104132 10.069943 10.132483 9.232154 8.174454 34 H 5.107202 6.002227 5.849498 4.732827 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875076 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874285 3.395077 2.142937 1.084191 41 H 8.251583 9.044848 8.668637 7.394879 6.411518 42 H 11.925686 12.922286 12.749783 11.539439 10.419773 43 H 11.064784 12.224681 12.326939 11.277442 10.014080 44 H 7.097172 8.255968 8.569510 7.792938 6.556470 45 H 5.425944 6.527290 6.827120 6.108565 4.918115 46 H 6.441720 7.429045 7.308092 6.150815 4.920387 47 H 6.779226 7.935569 8.090675 7.125543 5.813444 48 H 7.832420 8.935365 8.935485 7.822517 6.540318 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635145 5.625550 6.449293 7.212610 7.220843 33 H 3.166492 3.691061 4.104809 4.099198 3.622106 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765454 4.043297 5.001403 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033009 9.219309 37 H 8.341452 9.145990 10.516505 11.167007 10.526906 38 H 10.057739 10.632956 12.018652 12.853046 12.391342 39 H 8.148516 8.179886 9.462097 10.598648 10.582434 40 H 5.896226 6.121884 7.460166 8.471819 8.316559 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056315 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481654 0.000000 33 H 3.117919 4.162705 0.000000 34 H 4.435405 5.026386 4.977361 0.000000 35 H 2.834332 7.123833 4.781307 3.478079 0.000000 36 H 7.859561 8.747112 8.548859 5.221553 5.207273 37 H 9.149652 8.385478 9.278748 5.635449 6.817828 38 H 11.045389 9.135741 10.909081 7.025657 8.942893 39 H 9.444218 7.408438 9.509037 5.021437 8.084457 40 H 7.128771 6.481482 7.589339 2.755682 5.630272 41 H 3.369568 5.286246 4.249567 3.171776 4.523269 42 H 3.390737 7.995263 4.866339 6.933455 6.065733 43 H 2.136404 8.009649 4.124308 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021672 46 H 4.247584 7.421937 6.262562 2.649825 3.062937 47 H 4.427274 8.598617 6.839961 3.879414 2.513093 48 H 3.063719 7.888857 5.746286 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312675 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807124 10.090430 7.331117 5.431308 42 H 11.095783 12.250099 13.924507 11.573578 9.489895 43 H 9.732361 11.175756 13.144300 11.547116 9.237946 44 H 6.033360 7.108778 9.063408 8.308005 6.114559 45 H 4.831131 5.527596 7.345621 6.680177 4.606864 46 H 5.808384 6.877574 8.454214 6.377343 4.041406 47 H 5.372545 6.965292 8.864664 7.544040 5.156739 48 H 6.703197 8.112409 9.924598 8.087619 5.702768 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566948 7.200987 6.087940 1.772104 0.000000 46 H 3.494725 6.392314 6.055867 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823645 48 H 3.556902 5.129991 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190097870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1730. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000004 0.000000374 0.000000120 2 9 0.000000319 0.000000896 0.000000536 3 9 -0.000000131 0.000000590 0.000000029 4 8 -0.000000086 0.000000016 0.000000006 5 7 0.000000527 0.000000018 0.000000585 6 7 0.000000422 -0.000000444 0.000000202 7 7 0.000000750 -0.000000204 0.000000557 8 7 -0.000000092 -0.000000056 -0.000000101 9 7 -0.000000397 -0.000001824 -0.000000912 10 6 0.000000602 -0.000000579 0.000000559 11 6 0.000000487 -0.000000180 0.000000481 12 6 0.000000412 0.000000225 0.000000352 13 6 0.000000076 0.000000272 0.000000149 14 6 -0.000000061 0.000000472 0.000000031 15 6 -0.000000416 0.000000699 -0.000000178 16 6 -0.000000219 0.000000339 -0.000000010 17 6 -0.000000051 0.000000028 -0.000000115 18 6 -0.000000146 -0.000000225 -0.000000169 19 6 -0.000000563 -0.000001416 -0.000000984 20 6 -0.000000219 -0.000000511 -0.000000447 21 6 -0.000000125 -0.000000773 -0.000000339 22 6 -0.000000148 -0.000001095 -0.000000517 23 6 -0.000000268 -0.000001223 -0.000000646 24 6 -0.000000388 -0.000000995 -0.000000555 25 6 -0.000000341 -0.000000634 -0.000000492 26 6 0.000000060 0.000000532 0.000000142 27 6 -0.000000062 0.000000458 0.000000104 28 6 -0.000000071 0.000000697 0.000000134 29 6 0.000000094 0.000000944 0.000000342 30 6 0.000000151 0.000001040 0.000000528 31 6 0.000000147 0.000000826 0.000000389 32 1 0.000000687 -0.000000785 0.000000415 33 1 0.000000683 0.000000274 0.000000715 34 1 -0.000000125 -0.000000053 -0.000000143 35 1 0.000000043 0.000000727 0.000000224 36 1 -0.000000112 -0.000000047 -0.000000098 37 1 -0.000000060 -0.000000668 -0.000000228 38 1 -0.000000169 -0.000001225 -0.000000540 39 1 -0.000000505 -0.000001063 -0.000000788 40 1 -0.000000363 -0.000000513 -0.000000507 41 1 -0.000000162 0.000000251 -0.000000058 42 1 0.000000071 0.000001131 0.000000390 43 1 0.000000268 0.000001268 0.000000619 44 1 0.000000446 0.000000332 0.000000562 45 1 0.000000327 -0.000000011 0.000000291 46 1 -0.000000458 0.000000477 -0.000000307 47 1 -0.000000465 0.000000797 -0.000000223 48 1 -0.000000372 0.000000841 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000037 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= 4.55D-13 DEPred=-1.12D-11 R=-4.06D-02 Trust test=-4.06D-02 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.62483905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.042119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211062 5.092800 6 7 0 2.119616 10.938331 5.949385 7 7 0 2.690772 12.639391 4.570851 8 7 0 -0.488454 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039180 11.819604 5.596144 11 6 0 1.470180 12.222796 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053784 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117279 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684196 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365468 10.063855 22 6 0 0.820330 5.789951 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347889 9.013791 25 6 0 1.326205 5.922796 8.172838 26 6 0 0.068954 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436319 2.099190 32 1 0 3.993491 11.875792 6.102703 33 1 0 0.819232 12.621144 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069888 8.959579 37 1 0 -1.020144 6.779496 10.485424 38 1 0 0.631334 5.743143 11.980531 39 1 0 3.191604 4.950905 8.610008 40 1 0 1.514953 5.971717 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088948 4.832313 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485816 6.497251 3.634456 47 1 0 -2.261070 6.515253 3.636679 48 1 0 -1.369391 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849371 0.000000 6 N 5.931008 5.191590 6.206962 3.088518 1.350426 7 N 7.631357 5.337293 5.675143 4.507057 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150265 9.016920 10.175143 10 C 7.212566 5.853094 6.192075 4.070749 2.082825 11 C 6.597614 4.029097 5.271994 3.817855 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076003 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.174997 20 C 3.983144 7.641962 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210976 6.768345 8.007222 24 C 6.297210 9.317117 9.905930 5.611653 7.147290 25 C 4.981843 7.997371 8.968444 4.473582 6.123587 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998002 6.928166 6.837469 4.794719 3.124972 33 H 6.782696 3.424329 5.081039 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743935 11.363601 6.578011 7.298267 38 H 6.770949 10.821211 12.678324 7.984225 8.807377 39 H 7.122507 9.756655 9.743990 5.799728 7.475665 40 H 4.925973 7.377590 7.958785 3.626004 5.627387 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315876 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469284 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186714 11.276845 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962249 0.000000 11 C 2.203732 1.321983 5.672333 11.349269 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028374 8.039320 2.306679 7.760710 7.344404 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252522 10.400533 6.487083 1.163107 9.112901 20 C 5.632506 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796590 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410051 5.090056 2.592275 8.176527 24 C 6.376924 8.549027 4.252046 3.511258 7.359394 25 C 5.543359 7.742674 2.871079 4.833950 6.659277 26 C 4.030777 4.384341 4.428572 11.349543 4.665401 27 C 4.406746 4.500219 5.184424 11.515258 4.793939 28 C 5.494154 5.080837 6.533952 12.828818 5.644499 29 C 6.186650 5.536353 7.209795 13.920857 6.317578 30 C 5.925641 5.438112 6.691542 13.794184 6.220040 31 C 4.916586 4.881698 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665637 1.081882 33 H 3.232569 2.148952 6.167525 12.293734 3.146768 34 H 3.251700 5.040926 1.913831 8.166089 4.395262 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897798 8.927703 3.350617 7.717066 8.197392 37 H 6.908665 9.115451 4.073366 5.635860 8.110849 38 H 8.098128 10.329708 5.836085 3.492406 9.136821 39 H 6.639077 8.699336 4.891983 3.494772 7.502375 40 H 5.135308 7.229734 2.524955 5.648040 6.229101 41 H 4.196352 4.568173 4.926723 10.706384 4.597910 42 H 7.135026 6.263850 8.282896 14.922185 7.144170 43 H 6.722195 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386747 8.973216 8.930555 8.920800 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146629 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267942 7.684052 7.631082 7.543969 7.934404 24 C 8.384584 6.840138 6.599864 6.599407 6.872796 25 C 7.406766 5.641339 5.344387 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410795 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596351 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621541 6.564231 6.821439 6.313055 7.047302 38 H 10.098434 8.352979 8.558073 8.275878 8.863998 39 H 8.636400 7.297498 6.941213 7.075225 7.214666 40 H 6.860224 5.154828 4.628392 4.613566 4.790863 41 H 4.034885 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021266 5.080635 4.701048 5.099616 5.348147 44 H 2.720719 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763961 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859850 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875055 8.223347 7.968249 12.734350 9.098615 31 C 4.533758 6.861609 6.616152 11.494363 7.770744 32 H 6.769873 7.943541 7.060144 8.909872 7.156915 33 H 5.732499 7.626446 7.224899 11.301363 8.089863 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187179 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521051 8.785502 8.671498 13.629896 9.876668 44 H 3.382597 5.142274 5.011111 9.887905 6.132718 45 H 2.554875 3.925598 3.539292 8.134948 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434632 5.581537 48 H 3.436327 5.707075 5.403615 10.242146 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925742 6.715102 27 C 8.701220 9.609103 9.364007 8.141993 7.057326 28 C 10.084502 10.992483 10.722789 9.478701 8.418509 29 C 10.848534 11.856190 11.712666 10.522975 9.381379 30 C 10.332896 11.440593 11.459997 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115108 7.353298 6.843832 33 H 9.104160 10.069964 10.132475 9.232118 8.174419 34 H 5.107213 6.002236 5.849499 4.732816 3.539550 35 H 6.804353 8.074403 8.403554 7.546449 6.171337 36 H 2.932294 4.252798 5.275588 5.288425 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668638 7.394868 6.411506 42 H 11.925699 12.922297 12.749784 11.539430 10.419764 43 H 11.064797 12.224692 12.326940 11.277433 10.014071 44 H 7.097198 8.255989 8.569513 7.792923 6.556454 45 H 5.425971 6.527312 6.827123 6.108548 4.918095 46 H 6.441717 7.429043 7.308097 6.150826 4.920399 47 H 6.779216 7.935561 8.090677 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822525 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449310 7.212628 7.220858 33 H 3.166478 3.691038 4.104785 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219311 37 H 8.341476 9.146012 10.516527 11.167029 10.526928 38 H 10.057756 10.632973 12.018669 12.853063 12.391359 39 H 8.148497 8.179866 9.462078 10.598629 10.582415 40 H 5.896202 6.121859 7.460144 8.471798 8.316539 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638079 5.958385 5.404078 48 H 2.666550 3.192120 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481664 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026379 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548875 5.221555 5.207273 37 H 9.149676 8.385524 9.278801 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444200 7.408351 9.508979 5.021418 8.084452 40 H 7.128749 6.481397 7.589277 2.755649 5.630265 41 H 3.369568 5.286258 4.249542 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021668 46 H 4.247581 7.421937 6.262548 2.649829 3.062936 47 H 4.427273 8.598616 6.839955 3.879415 2.513095 48 H 3.063718 7.888862 5.746276 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302386 4.959814 4.306164 0.000000 40 H 4.763460 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331096 5.431282 42 H 11.095784 12.250121 13.924524 11.573560 9.489875 43 H 9.732363 11.175779 13.144317 11.547098 9.237927 44 H 6.033374 7.108823 9.063440 8.307977 6.114525 45 H 4.831140 5.527642 7.345654 6.680147 4.606823 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544060 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702781 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191153309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3618 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2975 2765. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000020 0.000000402 0.000000052 2 9 0.000000232 0.000000922 0.000000540 3 9 -0.000000175 0.000000606 0.000000050 4 8 -0.000000049 0.000000060 -0.000000130 5 7 0.000000338 -0.000000137 0.000000225 6 7 0.000000628 -0.000000450 0.000000575 7 7 0.000000583 -0.000000436 0.000000671 8 7 -0.000000170 -0.000000013 -0.000000234 9 7 -0.000000443 -0.000001797 -0.000000956 10 6 0.000000642 -0.000000402 0.000000245 11 6 0.000000892 0.000000272 0.000000670 12 6 0.000000227 0.000000014 0.000000361 13 6 0.000000037 0.000000306 0.000000145 14 6 -0.000000122 0.000000527 0.000000102 15 6 -0.000000333 0.000000653 -0.000000131 16 6 -0.000000074 0.000000245 -0.000000054 17 6 -0.000000139 -0.000000002 -0.000000071 18 6 -0.000000182 -0.000000167 -0.000000164 19 6 -0.000000447 -0.000001492 -0.000000875 20 6 -0.000000196 -0.000000550 -0.000000293 21 6 -0.000000146 -0.000000718 -0.000000329 22 6 -0.000000143 -0.000001078 -0.000000544 23 6 -0.000000336 -0.000001190 -0.000000641 24 6 -0.000000409 -0.000001004 -0.000000639 25 6 -0.000000285 -0.000000720 -0.000000521 26 6 0.000000058 0.000000539 0.000000296 27 6 -0.000000017 0.000000459 0.000000058 28 6 -0.000000022 0.000000665 0.000000157 29 6 0.000000050 0.000000972 0.000000374 30 6 0.000000213 0.000001034 0.000000422 31 6 0.000000177 0.000000846 0.000000400 32 1 0.000000611 -0.000000816 0.000000376 33 1 0.000000626 0.000000222 0.000000711 34 1 -0.000000092 -0.000000114 -0.000000103 35 1 -0.000000012 0.000000689 0.000000220 36 1 -0.000000048 -0.000000057 -0.000000080 37 1 -0.000000047 -0.000000608 -0.000000244 38 1 -0.000000156 -0.000001192 -0.000000515 39 1 -0.000000506 -0.000001104 -0.000000800 40 1 -0.000000405 -0.000000510 -0.000000548 41 1 -0.000000116 0.000000224 -0.000000058 42 1 0.000000069 0.000001115 0.000000415 43 1 0.000000268 0.000001253 0.000000641 44 1 0.000000436 0.000000375 0.000000494 45 1 0.000000341 -0.000000014 0.000000359 46 1 -0.000000491 0.000000475 -0.000000322 47 1 -0.000000477 0.000000816 -0.000000207 48 1 -0.000000372 0.000000876 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000042 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.59D-11 DEPred=-1.04D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.00228329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55194 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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0.00000 0.00000 3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.143199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965199 7.978183 6.697037 2 9 0 -1.998398 10.815030 2.790369 3 9 0 2.386547 9.352734 -0.045688 4 8 0 1.084108 8.429512 4.475449 5 7 0 1.111872 11.211067 5.092800 6 7 0 2.119616 10.938336 5.949375 7 7 0 2.690747 12.639416 4.570855 8 7 0 -0.488453 7.380319 6.491849 9 7 0 3.765257 4.201911 11.975028 10 6 0 3.039171 11.819620 5.596136 11 6 0 1.470156 12.222813 4.280617 12 6 0 -0.110309 10.438746 5.112236 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351945 8.342811 4.378000 15 6 0 -1.367096 7.117273 3.454776 16 6 0 -1.474113 7.894574 5.808750 17 6 0 -2.183378 7.277744 8.053091 18 6 0 -0.863481 7.031231 7.771734 19 6 0 2.981015 4.684185 11.264258 20 6 0 0.124251 6.435521 8.682215 21 6 0 -0.110067 6.365505 10.063859 22 6 0 0.820347 5.789984 10.913498 23 6 0 2.016637 5.276166 10.391300 24 6 0 2.266323 5.347843 9.013784 25 6 0 1.326186 5.922754 8.172832 26 6 0 0.068957 9.647074 2.728424 27 6 0 1.185579 9.288441 1.971348 28 6 0 1.298765 9.714403 0.656574 29 6 0 0.333110 10.497244 0.042744 30 6 0 -0.785511 10.862264 0.785314 31 6 0 -0.896473 10.436317 2.099191 32 1 0 3.993485 11.875811 6.102688 33 1 0 0.819199 12.621164 3.514933 34 1 0 0.904852 7.986686 5.328332 35 1 0 -2.211278 8.976479 4.142130 36 1 0 -2.733574 7.069895 8.959581 37 1 0 -1.020109 6.779566 10.485431 38 1 0 0.631365 5.743206 11.980538 39 1 0 3.191567 4.950827 8.609997 40 1 0 1.514920 5.971647 7.106314 41 1 0 1.959757 8.677240 2.417924 42 1 0 0.455436 10.811361 -0.987682 43 1 0 -1.573378 11.472710 0.357953 44 1 0 -0.940705 11.088940 4.832317 45 1 0 -0.255089 10.114671 6.144218 46 1 0 -0.485806 6.497246 3.634457 47 1 0 -2.261060 6.515246 3.636673 48 1 0 -1.369378 7.424933 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923866 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640694 4.246414 4.794723 0.000000 5 N 5.444963 3.889963 5.610905 2.849375 0.000000 6 N 5.931007 5.191586 6.206945 3.088516 1.350426 7 N 7.631348 5.337283 5.675146 4.507070 2.192135 8 N 2.556133 5.270495 7.409145 2.763987 4.380983 9 N 9.349677 12.700827 13.150263 9.016921 10.175155 10 C 7.212564 5.853087 6.192061 4.070754 2.082826 11 C 6.597602 4.029089 5.272006 3.817869 1.345972 12 C 4.088565 3.016212 5.832485 2.422633 1.445885 13 C 4.036732 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848146 15 C 3.715826 3.809643 5.598246 2.961781 5.058414 16 C 1.737637 4.232559 7.162776 2.933998 4.266032 17 C 1.714858 6.343725 9.527854 4.980216 5.923936 18 C 2.543405 6.357607 8.778618 4.076001 5.343195 19 C 8.189468 11.583980 12.250045 7.982083 9.175008 20 C 3.983144 7.641961 9.476518 4.753336 6.055173 21 C 4.699787 8.733139 10.833262 6.075896 7.048690 22 C 6.074300 9.958997 11.629700 6.963128 7.959500 23 C 6.765144 10.226127 11.210974 6.768345 8.007231 24 C 6.297208 9.317128 9.905939 5.611667 7.147326 25 C 4.981841 7.997382 8.968455 4.473597 6.123624 26 C 5.266991 2.375272 3.626783 2.359043 3.020599 27 C 6.424786 3.624773 2.348380 2.649260 3.666796 28 C 7.594935 4.078694 1.344339 4.034951 4.685619 29 C 7.842457 3.617508 2.352515 4.948574 5.159368 30 C 6.929462 2.343837 3.609875 4.799048 4.719763 31 C 5.609122 1.354765 4.068523 3.687353 3.687192 32 H 7.998002 6.928158 6.837448 4.794721 3.124972 33 H 6.782678 3.424320 5.081067 4.308446 2.136281 34 H 4.104963 4.782221 5.739477 0.977567 3.239593 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449029 7.254357 10.607632 6.044063 6.847537 37 H 4.424023 8.743911 11.363580 6.577988 7.298219 38 H 6.770951 10.821195 12.678307 7.984208 8.807345 39 H 7.122505 9.756674 9.744009 5.799752 7.475721 40 H 4.925968 7.377611 7.958807 3.626038 5.627451 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875953 4.504996 2.596947 5.992848 6.128861 43 H 7.371084 2.555354 4.509793 5.768627 5.449570 44 H 4.153621 2.315878 6.154669 3.361514 2.072641 45 H 3.494980 3.844207 6.773014 2.723600 2.043562 46 H 4.209508 4.652276 5.472448 2.627841 5.186467 47 H 3.464365 4.390144 6.573536 3.944377 5.962190 48 H 4.611219 3.469286 4.882164 3.363070 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444749 6.438605 0.000000 9 N 9.186732 11.276872 7.632928 0.000000 10 C 1.321749 1.358184 5.740543 9.962277 0.000000 11 C 2.203732 1.321983 5.672341 11.349287 2.086854 12 C 2.433713 3.603048 3.376434 10.050674 3.472779 13 C 3.299757 4.420375 2.971711 10.014503 4.295687 14 C 4.610608 5.902657 2.477976 10.052246 5.731837 15 C 5.742883 6.943038 3.172541 10.365090 6.790631 16 C 4.711597 6.433659 1.304840 8.894366 5.985058 17 C 6.028376 8.039315 2.306679 7.760709 7.344405 18 C 5.242645 7.370882 1.378628 6.862795 6.549243 19 C 8.252539 10.400558 6.487082 1.163107 9.112927 20 C 5.632516 7.872642 2.462875 5.393381 6.856323 21 C 6.543031 8.796569 3.732597 4.832374 7.721763 22 C 7.268847 9.520621 4.877818 3.510173 8.339906 23 C 7.197324 9.410072 5.090055 2.592275 8.176550 24 C 6.376970 8.549082 4.252048 3.511258 7.359451 25 C 5.543406 7.742726 2.871082 4.833950 6.659332 26 C 4.030767 4.384341 4.428572 11.349543 4.665393 27 C 4.406731 4.500223 5.184423 11.515257 4.793929 28 C 5.494137 5.080837 6.533952 12.828817 5.644485 29 C 6.186635 5.536347 7.209795 13.920857 6.317563 30 C 5.925629 5.438103 6.691542 13.794184 6.220026 31 C 4.916577 4.881691 5.366661 12.575043 5.443476 32 H 2.100892 2.150984 6.359927 9.665672 1.081882 33 H 3.232569 2.148952 6.167531 12.293750 3.146768 34 H 3.251704 5.040941 1.913832 8.166089 4.395272 35 H 5.086419 6.134391 3.322203 10.948505 6.145306 36 H 6.897799 8.927695 3.350617 7.717062 8.197392 37 H 6.908621 9.115399 4.073360 5.635861 8.110802 38 H 8.098098 10.329674 5.836081 3.492405 9.136790 39 H 6.639146 8.699419 4.891987 3.494772 7.502460 40 H 5.135384 7.229818 2.524961 5.648040 6.229187 41 H 4.196338 4.568183 4.926723 10.706383 4.597903 42 H 7.135010 6.263843 8.282895 14.922185 7.144153 43 H 6.722185 6.106760 7.453148 14.707889 6.988169 44 H 3.261298 3.957244 4.088087 10.981602 4.117854 45 H 2.521034 4.186617 2.766223 9.226173 3.749586 46 H 5.645382 6.978078 2.990737 9.638736 6.678420 47 H 6.640982 7.930861 3.470232 10.544960 7.750376 48 H 6.088564 6.954195 4.179701 11.327547 6.994552 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389966 1.554204 0.000000 14 C 4.798766 2.544348 1.566186 0.000000 15 C 5.899029 3.919039 2.563891 1.534443 0.000000 16 C 5.453216 2.969496 2.522785 1.504289 2.481299 17 C 7.213430 4.789382 4.818320 3.915602 4.672961 18 C 6.677296 4.387637 4.271198 3.671004 4.347086 19 C 10.386763 8.973218 8.930555 8.920798 9.263584 20 C 7.394476 5.368946 5.284207 4.933880 5.478596 21 C 8.381590 6.411698 6.529576 6.146625 6.769436 22 C 9.262756 7.492113 7.596443 7.344965 7.885375 23 C 9.267955 7.684052 7.631081 7.543967 7.934399 24 C 8.384627 6.840158 6.599875 6.599409 6.872786 25 C 7.406808 5.641361 5.344400 5.237348 5.562436 26 C 3.317694 2.518222 1.524997 2.537945 2.998287 27 C 3.744897 3.587159 2.534395 3.622875 3.664788 28 C 4.410803 4.728962 3.809607 4.770381 4.656375 29 C 4.714874 5.089184 4.354289 5.125957 5.094788 30 C 4.376788 4.399718 3.851667 4.424464 4.635647 31 C 3.681184 3.113920 2.564734 3.127810 3.615958 32 H 3.131700 4.459515 5.220735 6.635530 7.641397 33 H 1.081064 2.859773 3.596360 4.874736 5.922526 34 H 4.400233 2.662677 1.923721 2.474488 3.070478 35 H 4.910277 2.737408 2.169004 1.093445 2.154471 36 H 8.131213 5.747412 5.877621 4.951777 5.672071 37 H 8.621489 6.564188 6.821414 6.313047 7.047308 38 H 10.098399 8.352949 8.558055 8.275872 8.864002 39 H 8.636468 7.297533 6.941234 7.075229 7.214652 40 H 6.860295 5.154871 4.628420 4.613571 4.790846 41 H 4.034900 3.827191 2.725648 3.862786 3.817919 42 H 5.547687 6.137418 5.438167 6.176642 6.058328 43 H 5.021260 5.080636 4.701048 5.099615 5.348149 44 H 2.720715 1.091176 2.189482 2.813671 4.225348 45 H 3.300567 1.091317 2.177498 2.731685 4.177804 46 H 6.084852 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740628 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722778 3.028859 2.502931 3.717873 1.403121 22 C 5.979323 4.406555 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270534 1.429168 2.801108 24 C 5.545173 4.944420 3.764593 2.452725 2.425171 25 C 4.161566 3.763957 2.486814 3.718794 1.402515 26 C 3.865324 6.248105 5.757347 10.294212 6.764965 27 C 4.872626 7.237429 6.552719 10.525253 7.368942 28 C 6.127442 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992416 8.554669 12.912220 9.548909 30 C 5.875055 8.223345 7.968247 12.734349 9.098613 31 C 4.533757 6.861606 6.616150 11.494363 7.770743 32 H 6.769880 7.943546 7.060155 8.909904 7.156933 33 H 5.732497 7.626433 7.224895 11.301377 8.089865 34 H 2.428736 4.179004 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492002 1.080575 2.215789 6.607546 2.940497 37 H 4.829152 2.741834 2.729838 4.583251 2.163218 38 H 6.866760 5.069757 4.648399 2.674965 3.408138 39 H 6.187181 5.883428 4.634025 2.675917 3.408513 40 H 3.783601 4.034809 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059093 9.631007 13.929496 10.619066 43 H 6.521051 8.785499 8.671496 13.629896 9.876667 44 H 3.382591 5.142260 5.011102 9.887904 6.132712 45 H 2.554875 3.925589 3.539286 8.134947 4.485696 46 H 2.767096 4.797421 4.188656 8.574374 5.084863 47 H 2.690678 4.482430 4.395247 9.434626 5.581537 48 H 3.436327 5.707079 5.403614 10.242139 6.526656 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415541 2.790117 2.411722 1.386211 0.000000 26 C 8.037994 9.079491 9.034266 7.925753 6.715114 27 C 8.701207 9.609092 9.364006 8.142004 7.057338 28 C 10.084490 10.992471 10.722787 9.478712 8.418520 29 C 10.848522 11.856179 11.712665 10.522985 9.381390 30 C 10.332883 11.440582 11.459996 10.364857 9.134191 31 C 8.979192 10.110781 10.191783 9.149178 7.886797 32 H 7.930542 8.381526 8.115136 7.353363 6.843893 33 H 9.104133 10.069944 10.132486 9.232157 8.174457 34 H 5.107202 6.002226 5.849499 4.732828 3.539564 35 H 6.804348 8.074400 8.403554 7.546451 6.171341 36 H 2.932300 4.252801 5.275584 5.288418 4.291451 37 H 1.085056 2.133025 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251583 9.044848 8.668637 7.394879 6.411518 42 H 11.925686 12.922286 12.749783 11.539440 10.419774 43 H 11.064784 12.224681 12.326939 11.277443 10.014081 44 H 7.097171 8.255968 8.569511 7.792939 6.556471 45 H 5.425944 6.527290 6.827121 6.108566 4.918116 46 H 6.441719 7.429044 7.308090 6.150813 4.920386 47 H 6.779226 7.935569 8.090673 7.125542 5.813442 48 H 7.832419 8.935365 8.935484 7.822516 6.540317 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635144 5.625548 6.449291 7.212608 7.220841 33 H 3.166492 3.691062 4.104809 4.099197 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636071 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302284 8.313670 9.601724 10.033008 9.219309 37 H 8.341452 9.145989 10.516504 11.167007 10.526905 38 H 10.057739 10.632955 12.018652 12.853045 12.391342 39 H 8.148517 8.179887 9.462098 10.598648 10.582434 40 H 5.896227 6.121885 7.460167 8.471820 8.316560 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164729 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933701 4.991264 4.056316 45 H 3.462846 4.491217 5.717421 6.141687 5.436736 46 H 3.324164 3.653796 4.733136 5.437923 5.221190 47 H 4.007773 4.726864 5.638081 5.958386 5.404079 48 H 2.666551 3.192120 3.927101 4.233657 3.844954 31 32 33 34 35 31 C 0.000000 32 H 6.481652 0.000000 33 H 3.117917 4.162705 0.000000 34 H 4.435405 5.026387 4.977362 0.000000 35 H 2.834332 7.123833 4.781306 3.478079 0.000000 36 H 7.859561 8.747113 8.548858 5.221553 5.207273 37 H 9.149652 8.385480 9.278747 5.635449 6.817828 38 H 11.045389 9.135744 10.909081 7.025657 8.942893 39 H 9.444219 7.408446 9.509042 5.021438 8.084457 40 H 7.128771 6.481490 7.589343 2.755683 5.630272 41 H 3.369568 5.286245 4.249569 3.171776 4.523269 42 H 3.390737 7.995260 4.866339 6.933454 6.065733 43 H 2.136404 8.009647 4.124306 6.557336 4.577999 44 H 2.810311 5.155506 2.679640 3.643637 2.559923 45 H 4.108171 4.599318 3.788105 2.557235 3.021673 46 H 4.247584 7.421938 6.262562 2.649825 3.062937 47 H 4.427274 8.598618 6.839960 3.879413 2.513093 48 H 3.063719 7.888856 5.746285 3.745142 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312676 0.000000 38 H 4.712653 2.456981 0.000000 39 H 6.302377 4.959814 4.306164 0.000000 40 H 4.763449 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807124 10.090430 7.331117 5.431309 42 H 11.095783 12.250098 13.924507 11.573578 9.489895 43 H 9.732361 11.175756 13.144300 11.547117 9.237947 44 H 6.033359 7.108777 9.063407 8.308007 6.114561 45 H 4.831130 5.527595 7.345621 6.680179 4.606866 46 H 5.808384 6.877574 8.454213 6.377341 4.041404 47 H 5.372546 6.965293 8.864663 7.544037 5.156737 48 H 6.703197 8.112409 9.924597 8.087617 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478646 5.991548 4.535139 0.000000 45 H 4.566948 7.200987 6.087941 1.772104 0.000000 46 H 3.494725 6.392315 6.055868 4.767122 4.408842 47 H 4.896414 6.871726 5.983257 4.908318 4.823646 48 H 3.556901 5.129991 4.541118 4.415243 4.737987 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189909198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1437 982. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000008 0.000000374 0.000000130 2 9 0.000000328 0.000000893 0.000000529 3 9 -0.000000124 0.000000589 0.000000023 4 8 -0.000000088 0.000000013 0.000000014 5 7 0.000000534 -0.000000022 0.000000630 6 7 0.000000377 -0.000000409 0.000000137 7 7 0.000000828 -0.000000170 0.000000568 8 7 -0.000000094 -0.000000052 -0.000000105 9 7 -0.000000414 -0.000001813 -0.000000928 10 6 0.000000593 -0.000000600 0.000000575 11 6 0.000000427 -0.000000237 0.000000502 12 6 0.000000446 0.000000258 0.000000358 13 6 0.000000077 0.000000292 0.000000151 14 6 -0.000000058 0.000000474 0.000000029 15 6 -0.000000421 0.000000696 -0.000000183 16 6 -0.000000199 0.000000317 0.000000028 17 6 -0.000000053 0.000000028 -0.000000119 18 6 -0.000000149 -0.000000218 -0.000000195 19 6 -0.000000475 -0.000001471 -0.000000904 20 6 -0.000000224 -0.000000508 -0.000000449 21 6 -0.000000156 -0.000000760 -0.000000341 22 6 -0.000000204 -0.000001069 -0.000000501 23 6 -0.000000259 -0.000001229 -0.000000636 24 6 -0.000000387 -0.000000987 -0.000000621 25 6 -0.000000345 -0.000000624 -0.000000528 26 6 0.000000063 0.000000528 0.000000123 27 6 -0.000000072 0.000000459 0.000000114 28 6 -0.000000070 0.000000692 0.000000146 29 6 0.000000092 0.000000947 0.000000334 30 6 0.000000144 0.000001041 0.000000537 31 6 0.000000149 0.000000821 0.000000398 32 1 0.000000695 -0.000000781 0.000000417 33 1 0.000000669 0.000000289 0.000000692 34 1 -0.000000126 -0.000000051 -0.000000147 35 1 0.000000045 0.000000728 0.000000221 36 1 -0.000000108 -0.000000045 -0.000000100 37 1 -0.000000054 -0.000000672 -0.000000233 38 1 -0.000000173 -0.000001227 -0.000000524 39 1 -0.000000492 -0.000001067 -0.000000794 40 1 -0.000000367 -0.000000511 -0.000000494 41 1 -0.000000166 0.000000254 -0.000000060 42 1 0.000000072 0.000001133 0.000000385 43 1 0.000000266 0.000001270 0.000000617 44 1 0.000000451 0.000000326 0.000000565 45 1 0.000000329 -0.000000007 0.000000274 46 1 -0.000000458 0.000000478 -0.000000306 47 1 -0.000000466 0.000000795 -0.000000225 48 1 -0.000000372 0.000000839 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 0.000000039 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= 1.46D-11 DEPred=-1.14D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.94637431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55194 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56417 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 -0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24895 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82964 -0.00000 0.00000 -0.00000 -0.00000 -0.82964 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57599 -0.00000 0.00000 -0.00001 -0.00001 2.57598 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54684 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59948 D19 -2.63837 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.00717 D84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D85 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11665 -0.00000 0.00000 -0.00000 -0.00000 -3.11665 D88 0.01548 -0.00000 0.00000 -0.00000 -0.00000 0.01547 D89 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D90 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D92 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13125 D93 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D96 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13322 -0.00000 0.00000 0.00000 0.00000 -3.13322 D99 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D100 0.00476 -0.00000 0.00000 0.00000 0.00000 0.00476 D101 -3.12850 -0.00000 0.00000 0.00000 0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.187884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978181 6.697038 2 9 0 -1.998398 10.815036 2.790371 3 9 0 2.386536 9.352723 -0.045695 4 8 0 1.084105 8.429512 4.475448 5 7 0 1.111881 11.211062 5.092800 6 7 0 2.119616 10.938331 5.949386 7 7 0 2.690773 12.639390 4.570852 8 7 0 -0.488455 7.380326 6.491852 9 7 0 3.765264 4.201926 11.975031 10 6 0 3.039180 11.819603 5.596144 11 6 0 1.470180 12.222795 4.280608 12 6 0 -0.110306 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351949 8.342817 4.378003 15 6 0 -1.367106 7.117280 3.454778 16 6 0 -1.474115 7.894579 5.808753 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031232 7.771735 19 6 0 2.981020 4.684197 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110086 6.365467 10.063855 22 6 0 0.820330 5.789950 10.913494 23 6 0 2.016641 5.276174 10.391302 24 6 0 2.266344 5.347890 9.013791 25 6 0 1.326205 5.922797 8.172838 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185572 9.288436 1.971343 28 6 0 1.298756 9.714397 0.656569 29 6 0 0.333103 10.497240 0.042740 30 6 0 -0.785516 10.862265 0.785313 31 6 0 -0.896476 10.436319 2.099190 32 1 0 3.993491 11.875792 6.102704 33 1 0 0.819233 12.621143 3.514915 34 1 0 0.904849 7.986690 5.328332 35 1 0 -2.211280 8.976489 4.142135 36 1 0 -2.733579 7.069888 8.959579 37 1 0 -1.020145 6.779494 10.485424 38 1 0 0.631333 5.743142 11.980530 39 1 0 3.191604 4.950906 8.610008 40 1 0 1.514954 5.971718 7.106325 41 1 0 1.959749 8.677234 2.417919 42 1 0 0.455427 10.811356 -0.987686 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940697 11.088949 4.832312 45 1 0 -0.255090 10.114676 6.144215 46 1 0 -0.485817 6.497251 3.634456 47 1 0 -2.261071 6.515253 3.636679 48 1 0 -1.369392 7.424939 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717507 5.423031 0.000000 4 O 4.640695 4.246414 4.794724 0.000000 5 N 5.444971 3.889968 5.610909 2.849370 0.000000 6 N 5.931007 5.191590 6.206963 3.088518 1.350426 7 N 7.631357 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380977 9 N 9.349678 12.700826 13.150264 9.016920 10.175142 10 C 7.212566 5.853095 6.192075 4.070749 2.082825 11 C 6.597614 4.029098 5.271994 3.817854 1.345972 12 C 4.088575 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886693 4.882324 1.403596 2.500152 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715820 3.809641 5.598245 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266030 17 C 1.714858 6.343729 9.527855 4.980218 5.923942 18 C 2.543405 6.357609 8.778619 4.076002 5.343195 19 C 8.189469 11.583979 12.250046 7.982082 9.174996 20 C 3.983144 7.641963 9.476519 4.753336 6.055170 21 C 4.699786 8.733152 10.833274 6.075909 7.048714 22 C 6.074299 9.959008 11.629711 6.963139 7.959518 23 C 6.765145 10.226127 11.210975 6.768345 8.007221 24 C 6.297210 9.317117 9.905929 5.611653 7.147289 25 C 4.981844 7.997371 8.968444 4.473581 6.123586 26 C 5.266994 2.375272 3.626783 2.359044 3.020603 27 C 6.424787 3.624773 2.348380 2.649261 3.666799 28 C 7.594936 4.078694 1.344339 4.034952 4.685624 29 C 7.842459 3.617508 2.352515 4.948575 5.159374 30 C 6.929465 2.343837 3.609875 4.799048 4.719769 31 C 5.609125 1.354765 4.068523 3.687353 3.687197 32 H 7.998001 6.928166 6.837470 4.794719 3.124972 33 H 6.782696 3.424329 5.081038 4.308428 2.136281 34 H 4.104963 4.782220 5.739478 0.977567 3.239585 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254361 10.607632 6.044065 6.847544 37 H 4.424021 8.743936 11.363602 6.578012 7.298268 38 H 6.770949 10.821212 12.678324 7.984225 8.807378 39 H 7.122507 9.756655 9.743989 5.799728 7.475663 40 H 4.925973 7.377589 7.958784 3.626003 5.627386 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371087 2.555355 4.509793 5.768628 5.449576 44 H 4.153637 2.315876 6.154666 3.361514 2.072641 45 H 3.494987 3.844203 6.773016 2.723601 2.043562 46 H 4.209503 4.652273 5.472444 2.627842 5.186465 47 H 3.464355 4.390144 6.573535 3.944378 5.962190 48 H 4.611213 3.469283 4.882164 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444739 6.438594 0.000000 9 N 9.186713 11.276843 7.632928 0.000000 10 C 1.321749 1.358184 5.740530 9.962248 0.000000 11 C 2.203732 1.321983 5.672333 11.349268 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299760 4.420370 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172544 10.365096 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028373 8.039320 2.306679 7.760710 7.344403 18 C 5.242638 7.370877 1.378628 6.862796 6.549235 19 C 8.252521 10.400532 6.487083 1.163107 9.112899 20 C 5.632505 7.872631 2.462875 5.393382 6.856309 21 C 6.543050 8.796591 3.732601 4.832374 7.721782 22 C 7.268861 9.520635 4.877820 3.510173 8.339917 23 C 7.197308 9.410050 5.090056 2.592275 8.176526 24 C 6.376923 8.549026 4.252046 3.511258 7.359393 25 C 5.543358 7.742672 2.871079 4.833950 6.659276 26 C 4.030778 4.384341 4.428572 11.349542 4.665401 27 C 4.406746 4.500219 5.184423 11.515257 4.793940 28 C 5.494154 5.080837 6.533952 12.828817 5.644500 29 C 6.186651 5.536353 7.209795 13.920857 6.317579 30 C 5.925641 5.438112 6.691542 13.794183 6.220040 31 C 4.916587 4.881699 5.366661 12.575043 5.443487 32 H 2.100892 2.150984 6.359913 9.665636 1.081882 33 H 3.232569 2.148952 6.167525 12.293733 3.146768 34 H 3.251700 5.040925 1.913831 8.166089 4.395261 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897797 8.927703 3.350617 7.717066 8.197392 37 H 6.908666 9.115452 4.073366 5.635860 8.110849 38 H 8.098128 10.329709 5.836085 3.492405 9.136821 39 H 6.639075 8.699333 4.891983 3.494772 7.502373 40 H 5.135306 7.229732 2.524955 5.648040 6.229099 41 H 4.196352 4.568173 4.926723 10.706383 4.597910 42 H 7.135027 6.263850 8.282896 14.922185 7.144170 43 H 6.722196 6.106772 7.453148 14.707888 6.988184 44 H 3.261296 3.957247 4.088090 10.981601 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749584 46 H 5.645384 6.978068 2.990742 9.638744 6.678417 47 H 6.640982 7.930857 3.470235 10.544966 7.750374 48 H 6.088570 6.954193 4.179705 11.327554 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789391 4.818324 3.915602 4.672957 18 C 6.677296 4.387643 4.271200 3.671005 4.347086 19 C 10.386746 8.973216 8.930555 8.920799 9.263590 20 C 7.394470 5.368949 5.284208 4.933881 5.478598 21 C 8.381615 6.411723 6.529590 6.146630 6.769433 22 C 9.262773 7.492132 7.596455 7.344969 7.885374 23 C 9.267941 7.684052 7.631081 7.543969 7.934404 24 C 8.384583 6.840137 6.599863 6.599407 6.872796 25 C 7.406764 5.641338 5.344386 5.237345 5.562446 26 C 3.317689 2.518222 1.524997 2.537945 2.998286 27 C 3.744886 3.587159 2.534395 3.622874 3.664787 28 C 4.410794 4.728962 3.809607 4.770381 4.656373 29 C 4.714871 5.089184 4.354289 5.125957 5.094786 30 C 4.376791 4.399718 3.851667 4.424464 4.635646 31 C 3.681187 3.113920 2.564734 3.127809 3.615956 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400218 2.662675 1.923720 2.474487 3.070481 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131224 5.747422 5.877625 4.951777 5.672065 37 H 8.621542 6.564232 6.821439 6.313055 7.047302 38 H 10.098435 8.352980 8.558073 8.275878 8.863998 39 H 8.636398 7.297497 6.941213 7.075225 7.214666 40 H 6.860222 5.154827 4.628391 4.613566 4.790864 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176642 6.058326 43 H 5.021267 5.080635 4.701048 5.099616 5.348147 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787405 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722780 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248107 5.757350 10.294212 6.764966 27 C 4.872626 7.237430 6.552720 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912220 9.548910 30 C 5.875056 8.223347 7.968249 12.734349 9.098615 31 C 4.533758 6.861609 6.616153 11.494363 7.770744 32 H 6.769872 7.943541 7.060143 8.909870 7.156914 33 H 5.732499 7.626447 7.224899 11.301362 8.089863 34 H 2.428735 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829157 2.741827 2.729839 4.583250 2.163219 38 H 6.866763 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783599 4.034816 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929496 10.619067 43 H 6.521052 8.785502 8.671498 13.629896 9.876669 44 H 3.382597 5.142274 5.011111 9.887905 6.132718 45 H 2.554875 3.925598 3.539292 8.134947 4.485700 46 H 2.767097 4.797418 4.188657 8.574382 5.084866 47 H 2.690677 4.482422 4.395245 9.434631 5.581537 48 H 3.436327 5.707075 5.403615 10.242145 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038008 9.079503 9.034267 7.925741 6.715101 27 C 8.701220 9.609103 9.364007 8.141993 7.057325 28 C 10.084503 10.992483 10.722788 9.478701 8.418508 29 C 10.848535 11.856190 11.712666 10.522974 9.381379 30 C 10.332896 11.440593 11.459996 10.364847 9.134180 31 C 8.979205 10.110792 10.191784 9.149167 7.886786 32 H 7.930557 8.381534 8.115106 7.353296 6.843830 33 H 9.104160 10.069964 10.132475 9.232117 8.174418 34 H 5.107214 6.002236 5.849499 4.732816 3.539549 35 H 6.804353 8.074403 8.403554 7.546448 6.171337 36 H 2.932294 4.252798 5.275588 5.288426 4.291459 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251595 9.044859 8.668637 7.394868 6.411505 42 H 11.925699 12.922297 12.749784 11.539429 10.419763 43 H 11.064797 12.224692 12.326940 11.277433 10.014070 44 H 7.097199 8.255990 8.569513 7.792922 6.556453 45 H 5.425972 6.527312 6.827123 6.108547 4.918095 46 H 6.441717 7.429043 7.308097 6.150827 4.920400 47 H 6.779216 7.935561 8.090678 7.125557 5.813458 48 H 7.832418 8.935365 8.935489 7.822526 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635154 5.625563 6.449311 7.212629 7.220859 33 H 3.166478 3.691037 4.104784 4.099181 3.622099 34 H 3.196112 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302287 8.313672 9.601725 10.033010 9.219312 37 H 8.341476 9.146013 10.516527 11.167030 10.526929 38 H 10.057757 10.632973 12.018670 12.853063 12.391359 39 H 8.148496 8.179865 9.462077 10.598628 10.582415 40 H 5.896201 6.121858 7.460143 8.471797 8.316538 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733132 5.437919 5.221186 47 H 4.007772 4.726863 5.638080 5.958385 5.404078 48 H 2.666550 3.192120 3.927101 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435405 5.026378 4.977346 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859564 8.747109 8.548876 5.221554 5.207273 37 H 9.149676 8.385525 9.278802 5.635469 6.817837 38 H 11.045406 9.135773 10.909118 7.025671 8.942898 39 H 9.444199 7.408349 9.508977 5.021417 8.084452 40 H 7.128749 6.481395 7.589276 2.755648 5.630265 41 H 3.369568 5.286258 4.249541 3.171778 4.523268 42 H 3.390737 7.995283 4.866323 6.933456 6.065733 43 H 2.136404 8.009664 4.124307 6.557336 4.578000 44 H 2.810309 5.155505 2.679648 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247581 7.421937 6.262547 2.649829 3.062936 47 H 4.427274 8.598616 6.839955 3.879415 2.513095 48 H 3.063717 7.888862 5.746275 3.745146 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312658 0.000000 38 H 4.712646 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763461 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807146 10.090447 7.331095 5.431281 42 H 11.095784 12.250121 13.924524 11.573559 9.489874 43 H 9.732364 11.175780 13.144317 11.547098 9.237927 44 H 6.033374 7.108824 9.063440 8.307976 6.114524 45 H 4.831140 5.527643 7.345654 6.680146 4.606822 46 H 5.808380 6.877567 8.454210 6.377360 4.041428 47 H 5.372536 6.965273 8.864650 7.544060 5.156766 48 H 6.703192 8.112406 9.924596 8.087630 5.702782 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494722 6.392311 6.055864 4.767123 4.408842 47 H 4.896413 6.871725 5.983257 4.908321 4.823644 48 H 3.556902 5.129989 4.541115 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191365990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3642 725. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000082 0.000000420 0.000000027 2 9 0.000000235 0.000000924 0.000000537 3 9 -0.000000167 0.000000603 0.000000040 4 8 -0.000000081 0.000000065 -0.000000120 5 7 0.000000534 -0.000000072 0.000000248 6 7 0.000000507 -0.000000393 0.000000460 7 7 0.000000597 -0.000000281 0.000000512 8 7 -0.000000232 -0.000000021 -0.000000153 9 7 -0.000000466 -0.000001784 -0.000000977 10 6 0.000000628 -0.000000601 0.000000438 11 6 0.000000692 0.000000130 0.000000709 12 6 0.000000270 0.000000059 0.000000377 13 6 0.000000052 0.000000334 0.000000120 14 6 -0.000000127 0.000000531 0.000000078 15 6 -0.000000323 0.000000649 -0.000000137 16 6 -0.000000002 0.000000229 -0.000000036 17 6 -0.000000078 -0.000000022 -0.000000055 18 6 -0.000000118 -0.000000164 -0.000000230 19 6 -0.000000305 -0.000001580 -0.000000745 20 6 -0.000000215 -0.000000545 -0.000000297 21 6 -0.000000131 -0.000000717 -0.000000386 22 6 -0.000000229 -0.000001043 -0.000000521 23 6 -0.000000404 -0.000001146 -0.000000702 24 6 -0.000000413 -0.000000982 -0.000000745 25 6 -0.000000327 -0.000000706 -0.000000496 26 6 0.000000062 0.000000532 0.000000294 27 6 -0.000000059 0.000000471 0.000000091 28 6 -0.000000010 0.000000650 0.000000176 29 6 0.000000048 0.000000981 0.000000354 30 6 0.000000192 0.000001043 0.000000432 31 6 0.000000216 0.000000809 0.000000430 32 1 0.000000662 -0.000000788 0.000000382 33 1 0.000000671 0.000000224 0.000000725 34 1 -0.000000083 -0.000000110 -0.000000116 35 1 -0.000000019 0.000000685 0.000000222 36 1 -0.000000059 -0.000000062 -0.000000069 37 1 -0.000000051 -0.000000622 -0.000000238 38 1 -0.000000151 -0.000001213 -0.000000499 39 1 -0.000000482 -0.000001101 -0.000000788 40 1 -0.000000395 -0.000000502 -0.000000532 41 1 -0.000000116 0.000000226 -0.000000068 42 1 0.000000070 0.000001116 0.000000409 43 1 0.000000267 0.000001255 0.000000637 44 1 0.000000439 0.000000361 0.000000498 45 1 0.000000335 -0.000000010 0.000000336 46 1 -0.000000498 0.000000478 -0.000000323 47 1 -0.000000483 0.000000813 -0.000000204 48 1 -0.000000373 0.000000875 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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= -1.27D-11 DEPred=-1.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.06265568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56417 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 -0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.748754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978182 6.697038 2 9 0 -1.998397 10.815033 2.790370 3 9 0 2.386542 9.352727 -0.045691 4 8 0 1.084107 8.429512 4.475449 5 7 0 1.111876 11.211065 5.092799 6 7 0 2.119618 10.938335 5.949377 7 7 0 2.690757 12.639407 4.570851 8 7 0 -0.488454 7.380322 6.491850 9 7 0 3.765259 4.201916 11.975029 10 6 0 3.039176 11.819614 5.596136 11 6 0 1.470165 12.222807 4.280612 12 6 0 -0.110307 10.438748 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342814 4.378002 15 6 0 -1.367100 7.117276 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183380 7.277742 8.053091 18 6 0 -0.863482 7.031232 7.771735 19 6 0 2.981016 4.684189 11.264259 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110076 6.365487 10.063857 22 6 0 0.820339 5.789967 10.913496 23 6 0 2.016638 5.276169 10.391301 24 6 0 2.266332 5.347864 9.013788 25 6 0 1.326195 5.922774 8.172835 26 6 0 0.068956 9.647073 2.728423 27 6 0 1.185576 9.288438 1.971346 28 6 0 1.298761 9.714399 0.656572 29 6 0 0.333107 10.497241 0.042742 30 6 0 -0.785513 10.862264 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993489 11.875804 6.102690 33 1 0 0.819211 12.621156 3.514926 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211278 8.976484 4.142132 36 1 0 -2.733576 7.069891 8.959580 37 1 0 -1.020126 6.779532 10.485428 38 1 0 0.631349 5.743174 11.980535 39 1 0 3.191584 4.950863 8.610002 40 1 0 1.514936 5.971680 7.106320 41 1 0 1.959753 8.677237 2.417922 42 1 0 0.455432 10.811358 -0.987684 43 1 0 -1.573379 11.472711 0.357953 44 1 0 -0.940701 11.088944 4.832316 45 1 0 -0.255088 10.114673 6.144217 46 1 0 -0.485811 6.497249 3.634457 47 1 0 -2.261065 6.515249 3.636676 48 1 0 -1.369384 7.424936 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849374 0.000000 6 N 5.931010 5.191587 6.206951 3.088517 1.350426 7 N 7.631353 5.337286 5.675144 4.507065 2.192134 8 N 2.556132 5.270496 7.409145 2.763987 4.380981 9 N 9.349677 12.700827 13.150264 9.016921 10.175151 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597607 4.029091 5.272002 3.817864 1.345972 12 C 4.088570 3.016212 5.832486 2.422633 1.445885 13 C 4.036733 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715823 3.809643 5.598245 2.961781 5.058414 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189468 11.583980 12.250045 7.982084 9.175005 20 C 3.983144 7.641962 9.476518 4.753336 6.055173 21 C 4.699787 8.733146 10.833267 6.075902 7.048703 22 C 6.074299 9.959003 11.629705 6.963133 7.959511 23 C 6.765144 10.226127 11.210975 6.768345 8.007229 24 C 6.297209 9.317123 9.905934 5.611661 7.147311 25 C 4.981842 7.997377 8.968449 4.473590 6.123608 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609123 1.354765 4.068523 3.687353 3.687193 32 H 7.998004 6.928160 6.837454 4.794721 3.124972 33 H 6.782685 3.424322 5.081057 4.308440 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230519 3.357058 4.115881 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743923 11.363590 6.578000 7.298244 38 H 6.770950 10.821203 12.678315 7.984217 8.807363 39 H 7.122506 9.756665 9.743999 5.799741 7.475696 40 H 4.925970 7.377601 7.958796 3.626022 5.627422 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596948 5.992849 6.128863 43 H 7.371086 2.555354 4.509793 5.768628 5.449571 44 H 4.153628 2.315878 6.154668 3.361514 2.072641 45 H 3.494984 3.844206 6.773015 2.723600 2.043562 46 H 4.209506 4.652275 5.472445 2.627841 5.186466 47 H 3.464360 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444746 6.438602 0.000000 9 N 9.186727 11.276864 7.632928 0.000000 10 C 1.321749 1.358184 5.740539 9.962269 0.000000 11 C 2.203732 1.321983 5.672338 11.349282 2.086854 12 C 2.433712 3.603048 3.376434 10.050673 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172542 10.365092 6.790631 16 C 4.711597 6.433658 1.304840 8.894366 5.985057 17 C 6.028377 8.039319 2.306679 7.760709 7.344407 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252534 10.400551 6.487083 1.163107 9.112919 20 C 5.632514 7.872640 2.462875 5.393382 6.856320 21 C 6.543044 8.796582 3.732599 4.832374 7.721776 22 C 7.268858 9.520632 4.877819 3.510173 8.339916 23 C 7.197320 9.410066 5.090055 2.592275 8.176544 24 C 6.376951 8.549059 4.252047 3.511258 7.359428 25 C 5.543386 7.742704 2.871081 4.833950 6.659309 26 C 4.030771 4.384340 4.428572 11.349543 4.665395 27 C 4.406736 4.500221 5.184423 11.515257 4.793932 28 C 5.494143 5.080836 6.533952 12.828817 5.644489 29 C 6.186640 5.536348 7.209795 13.920857 6.317567 30 C 5.925633 5.438104 6.691542 13.794184 6.220030 31 C 4.916580 4.881693 5.366661 12.575043 5.443479 32 H 2.100892 2.150984 6.359923 9.665662 1.081882 33 H 3.232569 2.148952 6.167529 12.293745 3.146768 34 H 3.251703 5.040936 1.913832 8.166089 4.395269 35 H 5.086418 6.134391 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717064 8.197395 37 H 6.908646 9.115427 4.073363 5.635861 8.110828 38 H 8.098117 10.329695 5.836083 3.492406 9.136810 39 H 6.639115 8.699383 4.891985 3.494772 7.502423 40 H 5.135349 7.229781 2.524958 5.648040 6.229148 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263844 8.282895 14.922185 7.144158 43 H 6.722188 6.106762 7.453148 14.707889 6.988173 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226173 3.749585 46 H 5.645383 6.978074 2.990739 9.638739 6.678419 47 H 6.640982 7.930859 3.470233 10.544962 7.750375 48 H 6.088566 6.954194 4.179703 11.327550 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677297 4.387640 4.271199 3.671004 4.347086 19 C 10.386759 8.973217 8.930556 8.920799 9.263586 20 C 7.394475 5.368947 5.284207 4.933881 5.478597 21 C 8.381604 6.411710 6.529583 6.146627 6.769434 22 C 9.262767 7.492122 7.596449 7.344967 7.885374 23 C 9.267952 7.684052 7.631081 7.543968 7.934401 24 C 8.384609 6.840148 6.599870 6.599408 6.872790 25 C 7.406790 5.641350 5.344394 5.237346 5.562440 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656374 29 C 4.714872 5.089184 4.354289 5.125957 5.094787 30 C 4.376788 4.399718 3.851667 4.424464 4.635646 31 C 3.681184 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635530 7.641397 33 H 1.081064 2.859773 3.596357 4.874734 5.922522 34 H 4.400228 2.662676 1.923721 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131219 5.747417 5.877623 4.951777 5.672068 37 H 8.621515 6.564209 6.821426 6.313051 7.047305 38 H 10.098418 8.352964 8.558064 8.275875 8.864000 39 H 8.636438 7.297516 6.941224 7.075227 7.214658 40 H 6.860263 5.154850 4.628406 4.613568 4.790854 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547685 6.137419 5.438167 6.176642 6.058326 43 H 5.021261 5.080636 4.701048 5.099616 5.348148 44 H 2.720717 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731685 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881813 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028858 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944422 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223346 7.968248 12.734350 9.098614 31 C 4.533758 6.861607 6.616151 11.494364 7.770744 32 H 6.769878 7.943548 7.060153 8.909895 7.156929 33 H 5.732498 7.626439 7.224897 11.301373 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829154 2.741831 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883430 4.634025 2.675917 3.408513 40 H 3.783600 4.034812 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671497 13.629896 9.876668 44 H 3.382593 5.142266 5.011105 9.887904 6.132714 45 H 2.554876 3.925594 3.539289 8.134947 4.485698 46 H 2.767097 4.797419 4.188656 8.574377 5.084864 47 H 2.690678 4.482426 4.395246 9.434628 5.581536 48 H 3.436327 5.707077 5.403614 10.242142 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038001 9.079497 9.034266 7.925747 6.715108 27 C 8.701213 9.609097 9.364006 8.141999 7.057332 28 C 10.084496 10.992477 10.722788 9.478706 8.418514 29 C 10.848528 11.856184 11.712666 10.522980 9.381385 30 C 10.332890 11.440588 11.459996 10.364852 9.134186 31 C 8.979198 10.110786 10.191784 9.149173 7.886792 32 H 7.930555 8.381536 8.115129 7.353337 6.843868 33 H 9.104146 10.069955 10.132483 9.232141 8.174440 34 H 5.107208 6.002231 5.849499 4.732822 3.539557 35 H 6.804350 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252799 5.275586 5.288421 4.291455 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251588 9.044853 8.668637 7.394873 6.411512 42 H 11.925692 12.922291 12.749783 11.539435 10.419769 43 H 11.064790 12.224687 12.326940 11.277438 10.014076 44 H 7.097183 8.255978 8.569511 7.792931 6.556462 45 H 5.425957 6.527300 6.827121 6.108557 4.918106 46 H 6.441717 7.429043 7.308093 6.150819 4.920392 47 H 6.779221 7.935565 8.090675 7.125548 5.813449 48 H 7.832419 8.935364 8.935486 7.822520 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635147 5.625553 6.449297 7.212614 7.220846 33 H 3.166487 3.691053 4.104801 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765453 4.043297 5.001402 5.058814 4.105753 36 H 7.302285 8.313671 9.601724 10.033009 9.219310 37 H 8.341463 9.146000 10.516515 11.167017 10.526916 38 H 10.057747 10.632964 12.018660 12.853054 12.391350 39 H 8.148507 8.179877 9.462088 10.598639 10.582425 40 H 5.896215 6.121872 7.460155 8.471809 8.316550 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743130 3.993498 4.933700 4.991264 4.056316 45 H 3.462846 4.491217 5.717422 6.141688 5.436736 46 H 3.324163 3.653794 4.733133 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404079 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026385 4.977356 0.000000 35 H 2.834332 7.123832 4.781306 3.478078 0.000000 36 H 7.859562 8.747115 8.548865 5.221554 5.207273 37 H 9.149664 8.385507 9.278773 5.635459 6.817832 38 H 11.045397 9.135764 10.909100 7.025664 8.942895 39 H 9.444210 7.408406 9.509014 5.021428 8.084455 40 H 7.128761 6.481449 7.589313 2.755666 5.630268 41 H 3.369568 5.286249 4.249560 3.171776 4.523268 42 H 3.390737 7.995267 4.866333 6.933455 6.065733 43 H 2.136404 8.009651 4.124305 6.557336 4.578000 44 H 2.810311 5.155505 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021672 46 H 4.247583 7.421938 6.262557 2.649826 3.062937 47 H 4.427274 8.598617 6.839958 3.879414 2.513094 48 H 3.063719 7.888858 5.746281 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312667 0.000000 38 H 4.712650 2.456981 0.000000 39 H 6.302381 4.959814 4.306164 0.000000 40 H 4.763454 4.300876 4.958923 2.472707 0.000000 41 H 8.210005 8.807134 10.090438 7.331106 5.431295 42 H 11.095783 12.250109 13.924515 11.573569 9.489885 43 H 9.732362 11.175767 13.144308 11.547108 9.237937 44 H 6.033365 7.108798 9.063422 8.307992 6.114543 45 H 4.831135 5.527618 7.345637 6.680163 4.606844 46 H 5.808382 6.877570 8.454211 6.377350 4.041415 47 H 5.372541 6.965283 8.864656 7.544048 5.156750 48 H 6.703195 8.112407 9.924596 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991547 4.535139 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823646 48 H 3.556901 5.129990 4.541117 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190117787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3510 3363. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000040 0.000000386 0.000000106 2 9 0.000000302 0.000000899 0.000000550 3 9 -0.000000142 0.000000595 0.000000031 4 8 -0.000000070 0.000000013 -0.000000010 5 7 0.000000490 -0.000000068 0.000000529 6 7 0.000000442 -0.000000396 0.000000226 7 7 0.000000775 -0.000000221 0.000000579 8 7 -0.000000152 -0.000000038 -0.000000127 9 7 -0.000000472 -0.000001777 -0.000000980 10 6 0.000000601 -0.000000572 0.000000525 11 6 0.000000561 -0.000000118 0.000000566 12 6 0.000000369 0.000000181 0.000000366 13 6 0.000000068 0.000000300 0.000000143 14 6 -0.000000071 0.000000506 0.000000044 15 6 -0.000000385 0.000000679 -0.000000170 16 6 -0.000000088 0.000000283 0.000000018 17 6 -0.000000076 0.000000001 -0.000000076 18 6 -0.000000144 -0.000000188 -0.000000232 19 6 -0.000000260 -0.000001603 -0.000000709 20 6 -0.000000219 -0.000000530 -0.000000380 21 6 -0.000000159 -0.000000744 -0.000000390 22 6 -0.000000301 -0.000001030 -0.000000479 23 6 -0.000000364 -0.000001168 -0.000000710 24 6 -0.000000373 -0.000000976 -0.000000752 25 6 -0.000000371 -0.000000627 -0.000000521 26 6 0.000000035 0.000000540 0.000000179 27 6 -0.000000048 0.000000461 0.000000084 28 6 -0.000000051 0.000000679 0.000000156 29 6 0.000000077 0.000000958 0.000000342 30 6 0.000000170 0.000001039 0.000000492 31 6 0.000000164 0.000000818 0.000000407 32 1 0.000000668 -0.000000782 0.000000397 33 1 0.000000653 0.000000272 0.000000679 34 1 -0.000000123 -0.000000063 -0.000000131 35 1 0.000000019 0.000000723 0.000000214 36 1 -0.000000087 -0.000000047 -0.000000103 37 1 -0.000000044 -0.000000666 -0.000000232 38 1 -0.000000154 -0.000001235 -0.000000496 39 1 -0.000000466 -0.000001083 -0.000000781 40 1 -0.000000369 -0.000000507 -0.000000501 41 1 -0.000000151 0.000000248 -0.000000066 42 1 0.000000071 0.000001127 0.000000395 43 1 0.000000267 0.000001264 0.000000626 44 1 0.000000435 0.000000348 0.000000531 45 1 0.000000332 -0.000000017 0.000000295 46 1 -0.000000471 0.000000478 -0.000000311 47 1 -0.000000473 0.000000803 -0.000000216 48 1 -0.000000372 0.000000853 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 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= -2.77D-11 DEPred=-3.75D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.82962826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 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2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 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0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.396078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965203 7.978179 6.697039 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352719 -0.045697 4 8 0 1.084104 8.429512 4.475448 5 7 0 1.111883 11.211061 5.092799 6 7 0 2.119617 10.938331 5.949386 7 7 0 2.690778 12.639386 4.570848 8 7 0 -0.488455 7.380328 6.491853 9 7 0 3.765265 4.201928 11.975031 10 6 0 3.039183 11.819601 5.596144 11 6 0 1.470185 12.222792 4.280605 12 6 0 -0.110304 10.438751 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342819 4.378004 15 6 0 -1.367108 7.117281 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183382 7.277738 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684198 11.264260 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110091 6.365458 10.063854 22 6 0 0.820325 5.789941 10.913493 23 6 0 2.016641 5.276175 10.391302 24 6 0 2.266349 5.347901 9.013793 25 6 0 1.326210 5.922808 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288434 1.971343 28 6 0 1.298754 9.714394 0.656568 29 6 0 0.333101 10.497238 0.042740 30 6 0 -0.785516 10.862265 0.785312 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993494 11.875790 6.102704 33 1 0 0.819239 12.621139 3.514910 34 1 0 0.904848 7.986690 5.328333 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069885 8.959578 37 1 0 -1.020154 6.779475 10.485422 38 1 0 0.631324 5.743124 11.980529 39 1 0 3.191614 4.950926 8.610011 40 1 0 1.514963 5.971737 7.106328 41 1 0 1.959747 8.677232 2.417918 42 1 0 0.455425 10.811354 -0.987687 43 1 0 -1.573382 11.472713 0.357953 44 1 0 -0.940695 11.088951 4.832312 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485819 6.497252 3.634456 47 1 0 -2.261073 6.515256 3.636681 48 1 0 -1.369395 7.424941 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444974 3.889968 5.610910 2.849370 0.000000 6 N 5.931010 5.191591 6.206966 3.088519 1.350426 7 N 7.631360 5.337294 5.675141 4.507054 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380976 9 N 9.349678 12.700827 13.150264 9.016920 10.175141 10 C 7.212569 5.853095 6.192077 4.070749 2.082825 11 C 6.597618 4.029098 5.271991 3.817852 1.345972 12 C 4.088578 3.016211 5.832486 2.422632 1.445885 13 C 4.036736 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715818 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923945 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583980 12.250046 7.982083 9.174996 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733156 10.833277 6.075912 7.048722 22 C 6.074299 9.959011 11.629713 6.963142 7.959524 23 C 6.765145 10.226127 11.210976 6.768345 8.007221 24 C 6.297211 9.317115 9.905926 5.611649 7.147282 25 C 4.981844 7.997368 8.968440 4.473577 6.123578 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929465 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998004 6.928167 6.837473 4.794720 3.124972 33 H 6.782700 3.424329 5.081033 4.308425 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607632 6.044065 6.847548 37 H 4.424021 8.743942 11.363607 6.578018 7.298282 38 H 6.770949 10.821217 12.678329 7.984230 8.807388 39 H 7.122508 9.756650 9.743983 5.799721 7.475650 40 H 4.925974 7.377584 7.958777 3.625994 5.627370 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153641 2.315876 6.154666 3.361514 2.072641 45 H 3.494991 3.844203 6.773016 2.723601 2.043562 46 H 4.209501 4.652273 5.472442 2.627842 5.186464 47 H 3.464352 4.390144 6.573534 3.944378 5.962190 48 H 4.611212 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444738 6.438593 0.000000 9 N 9.186712 11.276842 7.632929 0.000000 10 C 1.321749 1.358184 5.740529 9.962246 0.000000 11 C 2.203732 1.321983 5.672332 11.349267 2.086855 12 C 2.433712 3.603047 3.376434 10.050672 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295688 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742886 6.943032 3.172545 10.365097 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039323 2.306679 7.760711 7.344406 18 C 5.242640 7.370878 1.378628 6.862796 6.549236 19 C 8.252520 10.400530 6.487083 1.163107 9.112898 20 C 5.632506 7.872631 2.462875 5.393383 6.856309 21 C 6.543059 8.796600 3.732602 4.832374 7.721791 22 C 7.268868 9.520643 4.877821 3.510173 8.339925 23 C 7.197307 9.410049 5.090056 2.592275 8.176525 24 C 6.376914 8.549015 4.252045 3.511258 7.359382 25 C 5.543349 7.742662 2.871078 4.833950 6.659265 26 C 4.030779 4.384340 4.428572 11.349543 4.665402 27 C 4.406749 4.500218 5.184423 11.515258 4.793941 28 C 5.494157 5.080836 6.533952 12.828818 5.644501 29 C 6.186653 5.536353 7.209795 13.920857 6.317580 30 C 5.925643 5.438112 6.691542 13.794184 6.220041 31 C 4.916588 4.881698 5.366661 12.575043 5.443488 32 H 2.100892 2.150984 6.359912 9.665633 1.081882 33 H 3.232569 2.148952 6.167524 12.293732 3.146768 34 H 3.251700 5.040923 1.913831 8.166089 4.395260 35 H 5.086417 6.134392 3.322203 10.948506 6.145305 36 H 6.897800 8.927707 3.350617 7.717067 8.197395 37 H 6.908681 9.115468 4.073368 5.635860 8.110866 38 H 8.098140 10.329722 5.836086 3.492406 9.136834 39 H 6.639060 8.699316 4.891982 3.494773 7.502355 40 H 5.135288 7.229713 2.524953 5.648040 6.229079 41 H 4.196355 4.568171 4.926723 10.706384 4.597911 42 H 7.135029 6.263850 8.282896 14.922185 7.144172 43 H 6.722197 6.106773 7.453148 14.707889 6.988185 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521030 4.186617 2.766222 9.226173 3.749583 46 H 5.645386 6.978066 2.990743 9.638746 6.678417 47 H 6.640982 7.930856 3.470235 10.544967 7.750374 48 H 6.088571 6.954192 4.179705 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389959 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789394 4.818325 3.915602 4.672956 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386745 8.973217 8.930556 8.920800 9.263591 20 C 7.394471 5.368950 5.284209 4.933881 5.478598 21 C 8.381624 6.411730 6.529594 6.146631 6.769432 22 C 9.262780 7.492138 7.596458 7.344970 7.885373 23 C 9.267941 7.684052 7.631082 7.543969 7.934405 24 C 8.384574 6.840132 6.599860 6.599406 6.872798 25 C 7.406755 5.641333 5.344383 5.237344 5.562448 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744884 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770381 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376790 4.399718 3.851667 4.424464 4.635645 31 C 3.681186 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641398 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400216 2.662675 1.923720 2.474488 3.070482 35 H 4.910277 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877626 4.951777 5.672064 37 H 8.621557 6.564244 6.821446 6.313057 7.047300 38 H 10.098446 8.352988 8.558078 8.275879 8.863997 39 H 8.636383 7.297488 6.941207 7.075224 7.214669 40 H 6.860205 5.154816 4.628383 4.613564 4.790868 41 H 4.034882 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176642 6.058325 43 H 5.021266 5.080635 4.701049 5.099616 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865325 6.248108 5.757350 10.294213 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748798 29 C 6.579269 8.992418 8.554671 12.912221 9.548911 30 C 5.875056 8.223348 7.968250 12.734350 9.098615 31 C 4.533758 6.861610 6.616153 11.494364 7.770745 32 H 6.769873 7.943543 7.060144 8.909868 7.156914 33 H 5.732499 7.626451 7.224900 11.301361 8.089864 34 H 2.428735 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829158 2.741825 2.729839 4.583250 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382599 5.142278 5.011113 9.887905 6.132719 45 H 2.554876 3.925602 3.539294 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574384 5.084867 47 H 2.690677 4.482420 4.395244 9.434633 5.581537 48 H 3.436327 5.707074 5.403615 10.242147 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038012 9.079506 9.034267 7.925738 6.715098 27 C 8.701223 9.609106 9.364007 8.141990 7.057322 28 C 10.084506 10.992486 10.722789 9.478698 8.418505 29 C 10.848538 11.856193 11.712666 10.522971 9.381376 30 C 10.332900 11.440596 11.459997 10.364844 9.134177 31 C 8.979209 10.110795 10.191784 9.149164 7.886783 32 H 7.930566 8.381542 8.115105 7.353285 6.843819 33 H 9.104168 10.069970 10.132474 9.232109 8.174410 34 H 5.107217 6.002239 5.849499 4.732813 3.539545 35 H 6.804354 8.074404 8.403555 7.546448 6.171336 36 H 2.932292 4.252797 5.275588 5.288427 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394864 6.411501 42 H 11.925702 12.922300 12.749784 11.539427 10.419760 43 H 11.064800 12.224695 12.326940 11.277430 10.014068 44 H 7.097205 8.255995 8.569514 7.792918 6.556448 45 H 5.425979 6.527318 6.827123 6.108542 4.918089 46 H 6.441716 7.429043 7.308099 6.150830 4.920403 47 H 6.779213 7.935559 8.090678 7.125561 5.813462 48 H 7.832418 8.935365 8.935490 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625565 6.449313 7.212631 7.220860 33 H 3.166474 3.691032 4.104780 4.099177 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033010 9.219312 37 H 8.341483 9.146018 10.516533 11.167036 10.526935 38 H 10.057761 10.632978 12.018674 12.853068 12.391364 39 H 8.148491 8.179860 9.462071 10.598623 10.582410 40 H 5.896194 6.121851 7.460136 8.471791 8.316532 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993496 4.933698 4.991261 4.056313 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481666 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026378 4.977343 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859565 8.747112 8.548880 5.221555 5.207273 37 H 9.149683 8.385542 9.278817 5.635475 6.817839 38 H 11.045411 9.135786 10.909129 7.025676 8.942900 39 H 9.444194 7.408328 9.508963 5.021411 8.084450 40 H 7.128742 6.481374 7.589260 2.755639 5.630263 41 H 3.369568 5.286260 4.249536 3.171778 4.523268 42 H 3.390737 7.995286 4.866319 6.933456 6.065734 43 H 2.136404 8.009666 4.124305 6.557336 4.578000 44 H 2.810309 5.155505 2.679649 3.643636 2.559924 45 H 4.108169 4.599314 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262544 2.649830 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063717 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312653 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763463 4.300876 4.958922 2.472706 0.000000 41 H 8.210006 8.807152 10.090452 7.331089 5.431273 42 H 11.095784 12.250127 13.924529 11.573554 9.489868 43 H 9.732365 11.175786 13.144322 11.547093 9.237921 44 H 6.033378 7.108836 9.063449 8.307968 6.114514 45 H 4.831144 5.527656 7.345663 6.680138 4.606811 46 H 5.808379 6.877565 8.454208 6.377365 4.041434 47 H 5.372534 6.965268 8.864646 7.544066 5.156774 48 H 6.703191 8.112405 9.924595 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983257 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191011038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1443 954. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000080 0.000000411 0.000000046 2 9 0.000000245 0.000000918 0.000000533 3 9 -0.000000161 0.000000602 0.000000035 4 8 -0.000000066 0.000000057 -0.000000116 5 7 0.000000478 -0.000000153 0.000000317 6 7 0.000000502 -0.000000384 0.000000409 7 7 0.000000694 -0.000000324 0.000000627 8 7 -0.000000228 0.000000003 -0.000000217 9 7 -0.000000474 -0.000001776 -0.000000985 10 6 0.000000639 -0.000000513 0.000000372 11 6 0.000000686 0.000000125 0.000000688 12 6 0.000000278 0.000000095 0.000000382 13 6 0.000000037 0.000000323 0.000000130 14 6 -0.000000129 0.000000535 0.000000084 15 6 -0.000000327 0.000000647 -0.000000138 16 6 0.000000042 0.000000217 -0.000000013 17 6 -0.000000133 -0.000000009 -0.000000047 18 6 -0.000000146 -0.000000152 -0.000000252 19 6 -0.000000384 -0.000001534 -0.000000816 20 6 -0.000000194 -0.000000560 -0.000000273 21 6 -0.000000143 -0.000000719 -0.000000357 22 6 -0.000000153 -0.000001081 -0.000000539 23 6 -0.000000375 -0.000001164 -0.000000680 24 6 -0.000000406 -0.000000995 -0.000000651 25 6 -0.000000303 -0.000000710 -0.000000515 26 6 0.000000057 0.000000541 0.000000275 27 6 -0.000000054 0.000000470 0.000000089 28 6 -0.000000012 0.000000649 0.000000190 29 6 0.000000044 0.000000984 0.000000354 30 6 0.000000194 0.000001040 0.000000437 31 6 0.000000205 0.000000812 0.000000435 32 1 0.000000642 -0.000000797 0.000000378 33 1 0.000000634 0.000000240 0.000000689 34 1 -0.000000089 -0.000000107 -0.000000116 35 1 -0.000000017 0.000000686 0.000000220 36 1 -0.000000052 -0.000000060 -0.000000076 37 1 -0.000000051 -0.000000618 -0.000000238 38 1 -0.000000153 -0.000001206 -0.000000506 39 1 -0.000000494 -0.000001100 -0.000000792 40 1 -0.000000399 -0.000000505 -0.000000538 41 1 -0.000000118 0.000000228 -0.000000069 42 1 0.000000071 0.000001117 0.000000405 43 1 0.000000266 0.000001256 0.000000637 44 1 0.000000438 0.000000358 0.000000495 45 1 0.000000339 -0.000000011 0.000000329 46 1 -0.000000495 0.000000477 -0.000000323 47 1 -0.000000481 0.000000814 -0.000000206 48 1 -0.000000372 0.000000875 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 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= 3.46D-11 DEPred=-7.40D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.21288422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 -0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82964 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.789079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978180 6.697038 2 9 0 -1.998397 10.815034 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111878 11.211064 5.092799 6 7 0 2.119618 10.938333 5.949379 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380323 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596137 11 6 0 1.470169 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342815 4.378002 15 6 0 -1.367102 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277740 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981017 4.684192 11.264259 20 6 0 0.124250 6.435523 8.682215 21 6 0 -0.110080 6.365481 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391301 24 6 0 2.266336 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172836 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993491 11.875800 6.102692 33 1 0 0.819216 12.621154 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142133 36 1 0 -2.733577 7.069888 8.959579 37 1 0 -1.020132 6.779520 10.485426 38 1 0 0.631344 5.743164 11.980534 39 1 0 3.191591 4.950878 8.610005 40 1 0 1.514942 5.971693 7.106321 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940700 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485813 6.497249 3.634457 47 1 0 -2.261067 6.515251 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444970 3.889965 5.610907 2.849373 0.000000 6 N 5.931011 5.191588 6.206953 3.088517 1.350426 7 N 7.631355 5.337287 5.675144 4.507063 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150263 9.016920 10.175148 10 C 7.212568 5.853090 6.192067 4.070751 2.082825 11 C 6.597610 4.029092 5.272000 3.817862 1.345972 12 C 4.088573 3.016211 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715821 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923942 18 C 2.543405 6.357608 8.778618 4.076002 5.343196 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075904 7.048707 22 C 6.074299 9.959004 11.629706 6.963135 7.959513 23 C 6.765144 10.226127 11.210974 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147303 25 C 4.981843 7.997375 8.968447 4.473587 6.123601 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609124 1.354765 4.068523 3.687353 3.687194 32 H 7.998005 6.928161 6.837457 4.794720 3.124972 33 H 6.782689 3.424323 5.081054 4.308437 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254360 10.607632 6.044064 6.847543 37 H 4.424022 8.743927 11.363593 6.578003 7.298252 38 H 6.770950 10.821206 12.678318 7.984219 8.807367 39 H 7.122506 9.756662 9.743996 5.799736 7.475685 40 H 4.925971 7.377597 7.958791 3.626015 5.627410 41 H 6.561607 4.513961 2.589947 2.249787 3.780761 42 H 8.875954 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449572 44 H 4.153632 2.315877 6.154668 3.361514 2.072641 45 H 3.494987 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464358 4.390144 6.573534 3.944378 5.962190 48 H 4.611215 3.469285 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438600 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894367 5.985056 17 C 6.028378 8.039321 2.306679 7.760710 7.344408 18 C 5.242644 7.370881 1.378628 6.862795 6.549241 19 C 8.252530 10.400545 6.487083 1.163107 9.112914 20 C 5.632512 7.872637 2.462875 5.393382 6.856317 21 C 6.543047 8.796585 3.732599 4.832374 7.721779 22 C 7.268859 9.520634 4.877819 3.510173 8.339917 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376942 8.549049 4.252046 3.511258 7.359417 25 C 5.543377 7.742695 2.871080 4.833950 6.659299 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793934 28 C 5.494145 5.080837 6.533951 12.828817 5.644491 29 C 6.186642 5.536350 7.209795 13.920857 6.317570 30 C 5.925634 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897802 8.927703 3.350617 7.717064 8.197396 37 H 6.908653 9.115435 4.073364 5.635861 8.110836 38 H 8.098121 10.329700 5.836084 3.492406 9.136814 39 H 6.639102 8.699368 4.891984 3.494772 7.502407 40 H 5.135335 7.229766 2.524957 5.648040 6.229133 41 H 4.196345 4.568178 4.926722 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144160 43 H 6.722190 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957246 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990740 9.638741 6.678419 47 H 6.640982 7.930859 3.470234 10.544964 7.750375 48 H 6.088567 6.954194 4.179703 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522785 1.504290 2.481298 17 C 7.213437 4.789389 4.818323 3.915602 4.672958 18 C 6.677297 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973217 8.930555 8.920799 9.263588 20 C 7.394474 5.368947 5.284207 4.933881 5.478597 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262769 7.492125 7.596451 7.344968 7.885374 23 C 9.267949 7.684052 7.631081 7.543968 7.934403 24 C 8.384601 6.840144 6.599867 6.599408 6.872793 25 C 7.406782 5.641346 5.344391 5.237346 5.562442 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070480 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131222 5.747420 5.877624 4.951777 5.672067 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636426 7.297510 6.941220 7.075226 7.214661 40 H 6.860250 5.154842 4.628401 4.613567 4.790857 41 H 4.034893 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099616 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769877 7.943548 7.060151 8.909888 7.156925 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783600 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142269 5.011107 9.887904 6.132715 45 H 2.554876 3.925596 3.539290 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084865 47 H 2.690677 4.482425 4.395245 9.434630 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526657 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079498 9.034266 7.925745 6.715105 27 C 8.701214 9.609099 9.364006 8.141996 7.057329 28 C 10.084497 10.992478 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110788 10.191783 9.149170 7.886790 32 H 7.930557 8.381537 8.115122 7.353324 6.843856 33 H 9.104150 10.069957 10.132480 9.232134 8.174434 34 H 5.107210 6.002233 5.849499 4.732820 3.539555 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922292 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556459 45 H 5.425961 6.527303 6.827121 6.108553 4.918102 46 H 6.441718 7.429044 7.308095 6.150822 4.920395 47 H 6.779220 7.935564 8.090676 7.125552 5.813453 48 H 7.832419 8.935365 8.935487 7.822522 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625555 6.449299 7.212617 7.220848 33 H 3.166485 3.691050 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033009 9.219311 37 H 8.341467 9.146004 10.516518 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853056 12.391353 39 H 8.148503 8.179873 9.462084 10.598635 10.582422 40 H 5.896210 6.121867 7.460151 8.471805 8.316546 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233656 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747116 8.548869 5.221555 5.207273 37 H 9.149667 8.385514 9.278782 5.635462 6.817833 38 H 11.045400 9.135769 10.909105 7.025666 8.942896 39 H 9.444206 7.408387 9.509003 5.021424 8.084454 40 H 7.128756 6.481432 7.589302 2.755660 5.630267 41 H 3.369568 5.286251 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065733 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559923 45 H 4.108171 4.599316 3.788107 2.557235 3.021671 46 H 4.247582 7.421937 6.262555 2.649827 3.062937 47 H 4.427274 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807137 10.090441 7.331102 5.431290 42 H 11.095783 12.250113 13.924518 11.573565 9.489881 43 H 9.732363 11.175771 13.144311 11.547104 9.237934 44 H 6.033369 7.108806 9.063428 8.307986 6.114536 45 H 4.831138 5.527626 7.345642 6.680157 4.606837 46 H 5.808381 6.877569 8.454211 6.377354 4.041420 47 H 5.372539 6.965280 8.864655 7.544053 5.156756 48 H 6.703194 8.112407 9.924596 8.087626 5.702776 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494722 6.392312 6.055865 4.767122 4.408842 47 H 4.896412 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190308234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3053 2483. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000043 0.000000388 0.000000101 2 9 0.000000309 0.000000897 0.000000541 3 9 -0.000000134 0.000000594 0.000000026 4 8 -0.000000083 0.000000013 -0.000000003 5 7 0.000000576 -0.000000053 0.000000574 6 7 0.000000376 -0.000000394 0.000000168 7 7 0.000000809 -0.000000179 0.000000561 8 7 -0.000000158 -0.000000035 -0.000000123 9 7 -0.000000414 -0.000001813 -0.000000928 10 6 0.000000597 -0.000000604 0.000000561 11 6 0.000000455 -0.000000173 0.000000551 12 6 0.000000396 0.000000222 0.000000374 13 6 0.000000063 0.000000297 0.000000133 14 6 -0.000000068 0.000000502 0.000000038 15 6 -0.000000392 0.000000680 -0.000000174 16 6 -0.000000088 0.000000285 0.000000021 17 6 -0.000000071 0.000000008 -0.000000084 18 6 -0.000000140 -0.000000193 -0.000000231 19 6 -0.000000521 -0.000001442 -0.000000943 20 6 -0.000000217 -0.000000528 -0.000000393 21 6 -0.000000147 -0.000000755 -0.000000335 22 6 -0.000000158 -0.000001091 -0.000000526 23 6 -0.000000266 -0.000001227 -0.000000629 24 6 -0.000000393 -0.000000990 -0.000000588 25 6 -0.000000325 -0.000000650 -0.000000519 26 6 0.000000046 0.000000537 0.000000165 27 6 -0.000000062 0.000000464 0.000000099 28 6 -0.000000055 0.000000678 0.000000163 29 6 0.000000079 0.000000960 0.000000335 30 6 0.000000162 0.000001042 0.000000502 31 6 0.000000167 0.000000810 0.000000418 32 1 0.000000686 -0.000000777 0.000000405 33 1 0.000000669 0.000000276 0.000000688 34 1 -0.000000119 -0.000000060 -0.000000138 35 1 0.000000023 0.000000721 0.000000215 36 1 -0.000000092 -0.000000050 -0.000000095 37 1 -0.000000057 -0.000000659 -0.000000235 38 1 -0.000000171 -0.000001222 -0.000000530 39 1 -0.000000501 -0.000001067 -0.000000794 40 1 -0.000000376 -0.000000505 -0.000000509 41 1 -0.000000154 0.000000251 -0.000000068 42 1 0.000000071 0.000001128 0.000000392 43 1 0.000000266 0.000001266 0.000000623 44 1 0.000000441 0.000000336 0.000000537 45 1 0.000000328 -0.000000015 0.000000287 46 1 -0.000000470 0.000000479 -0.000000311 47 1 -0.000000472 0.000000802 -0.000000217 48 1 -0.000000372 0.000000850 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000529 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 0.000000031 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= 9.55D-12 DEPred=-4.79D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.65472602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.266634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978178 6.697038 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386531 9.352718 -0.045697 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111884 11.211060 5.092799 6 7 0 2.119617 10.938330 5.949387 7 7 0 2.690780 12.639384 4.570849 8 7 0 -0.488455 7.380329 6.491853 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039185 11.819599 5.596145 11 6 0 1.470187 12.222791 4.280605 12 6 0 -0.110304 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351950 8.342820 4.378004 15 6 0 -1.367109 7.117282 3.454779 16 6 0 -1.474115 7.894581 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110093 6.365454 10.063854 22 6 0 0.820324 5.789938 10.913493 23 6 0 2.016642 5.276177 10.391302 24 6 0 2.266352 5.347906 9.013794 25 6 0 1.326212 5.922813 8.172841 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185570 9.288434 1.971342 28 6 0 1.298753 9.714394 0.656568 29 6 0 0.333100 10.497238 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993495 11.875786 6.102705 33 1 0 0.819242 12.621138 3.514909 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976492 4.142137 36 1 0 -2.733581 7.069883 8.959578 37 1 0 -1.020158 6.779468 10.485422 38 1 0 0.631321 5.743118 11.980528 39 1 0 3.191618 4.950935 8.610012 40 1 0 1.514966 5.971744 7.106329 41 1 0 1.959746 8.677231 2.417917 42 1 0 0.455424 10.811353 -0.987687 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940694 11.088952 4.832311 45 1 0 -0.255089 10.114678 6.144215 46 1 0 -0.485821 6.497253 3.634456 47 1 0 -2.261075 6.515257 3.636681 48 1 0 -1.369396 7.424942 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923874 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444976 3.889969 5.610910 2.849369 0.000000 6 N 5.931011 5.191591 6.206967 3.088519 1.350426 7 N 7.631362 5.337295 5.675142 4.507053 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700826 13.150264 9.016920 10.175139 10 C 7.212570 5.853096 6.192078 4.070748 2.082825 11 C 6.597620 4.029099 5.271991 3.817851 1.345972 12 C 4.088580 3.016211 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923946 18 C 2.543405 6.357610 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250046 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733157 10.833278 6.075914 7.048724 22 C 6.074299 9.959012 11.629714 6.963143 7.959526 23 C 6.765145 10.226127 11.210976 6.768345 8.007219 24 C 6.297211 9.317113 9.905925 5.611648 7.147277 25 C 4.981844 7.997367 8.968439 4.473576 6.123574 26 C 5.266995 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719771 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998004 6.928168 6.837475 4.794719 3.124972 33 H 6.782703 3.424331 5.081032 4.308423 2.136281 34 H 4.104964 4.782220 5.739478 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254363 10.607632 6.044066 6.847549 37 H 4.424020 8.743945 11.363609 6.578020 7.298287 38 H 6.770949 10.821218 12.678331 7.984232 8.807391 39 H 7.122508 9.756648 9.743981 5.799719 7.475644 40 H 4.925974 7.377582 7.958775 3.625990 5.627363 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153644 2.315876 6.154665 3.361514 2.072642 45 H 3.494992 3.844202 6.773017 2.723602 2.043562 46 H 4.209500 4.652273 5.472442 2.627842 5.186464 47 H 3.464350 4.390143 6.573533 3.944379 5.962190 48 H 4.611211 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186709 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943032 3.172546 10.365098 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028376 8.039324 2.306679 7.760711 7.344406 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400526 6.487083 1.163107 9.112894 20 C 5.632504 7.872629 2.462875 5.393382 6.856307 21 C 6.543060 8.796601 3.732602 4.832374 7.721792 22 C 7.268869 9.520644 4.877821 3.510173 8.339925 23 C 7.197305 9.410046 5.090056 2.592275 8.176521 24 C 6.376908 8.549009 4.252045 3.511258 7.359375 25 C 5.543343 7.742656 2.871078 4.833950 6.659259 26 C 4.030780 4.384341 4.428572 11.349542 4.665403 27 C 4.406749 4.500218 5.184423 11.515257 4.793942 28 C 5.494158 5.080837 6.533952 12.828818 5.644503 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925644 5.438114 6.691542 13.794183 6.220043 31 C 4.916589 4.881700 5.366661 12.575042 5.443489 32 H 2.100892 2.150984 6.359909 9.665628 1.081882 33 H 3.232569 2.148952 6.167524 12.293729 3.146768 34 H 3.251699 5.040922 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897801 8.927708 3.350617 7.717067 8.197396 37 H 6.908685 9.115473 4.073368 5.635860 8.110870 38 H 8.098143 10.329724 5.836087 3.492405 9.136836 39 H 6.639052 8.699306 4.891982 3.494772 7.502345 40 H 5.135279 7.229704 2.524953 5.648040 6.229069 41 H 4.196356 4.568170 4.926723 10.706384 4.597912 42 H 7.135030 6.263852 8.282896 14.922185 7.144174 43 H 6.722198 6.106775 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645385 6.978066 2.990744 9.638747 6.678417 47 H 6.640982 7.930856 3.470236 10.544968 7.750374 48 H 6.088571 6.954192 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899022 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213444 4.789396 4.818325 3.915602 4.672955 18 C 6.677297 4.387645 4.271201 3.671005 4.347086 19 C 10.386742 8.973216 8.930555 8.920800 9.263592 20 C 7.394470 5.368950 5.284209 4.933881 5.478599 21 C 8.381626 6.411732 6.529595 6.146631 6.769432 22 C 9.262782 7.492140 7.596459 7.344971 7.885374 23 C 9.267938 7.684052 7.631082 7.543969 7.934406 24 C 8.384569 6.840130 6.599859 6.599406 6.872800 25 C 7.406751 5.641330 5.344381 5.237344 5.562450 26 C 3.317688 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587159 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596348 4.874732 5.922514 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131231 5.747427 5.877627 4.951776 5.672063 37 H 8.621562 6.564248 6.821448 6.313058 7.047299 38 H 10.098449 8.352991 8.558080 8.275880 8.863997 39 H 8.636375 7.297485 6.941205 7.075223 7.214671 40 H 6.860197 5.154811 4.628380 4.613563 4.790870 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084839 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881809 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270535 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294212 6.764967 27 C 4.872626 7.237430 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579269 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943543 7.060142 8.909863 7.156912 33 H 5.732499 7.626452 7.224900 11.301359 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829159 2.741825 2.729839 4.583249 2.163219 38 H 6.866764 5.069752 4.648399 2.674965 3.408138 39 H 6.187178 5.883434 4.634025 2.675917 3.408514 40 H 3.783598 4.034818 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142280 5.011114 9.887905 6.132720 45 H 2.554876 3.925603 3.539295 8.134948 4.485702 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482419 4.395244 9.434634 5.581537 48 H 3.436327 5.707073 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038013 9.079507 9.034267 7.925737 6.715097 27 C 8.701224 9.609107 9.364007 8.141989 7.057321 28 C 10.084507 10.992487 10.722789 9.478697 8.418504 29 C 10.848539 11.856194 11.712666 10.522970 9.381375 30 C 10.332901 11.440597 11.459997 10.364843 9.134176 31 C 8.979210 10.110796 10.191784 9.149163 7.886782 32 H 7.930567 8.381542 8.115101 7.353277 6.843811 33 H 9.104170 10.069972 10.132473 9.232105 8.174406 34 H 5.107218 6.002240 5.849499 4.732811 3.539544 35 H 6.804354 8.074405 8.403554 7.546447 6.171336 36 H 2.932292 4.252797 5.275588 5.288428 4.291461 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251599 9.044863 8.668638 7.394863 6.411500 42 H 11.925703 12.922301 12.749784 11.539426 10.419759 43 H 11.064801 12.224696 12.326940 11.277429 10.014066 44 H 7.097208 8.255998 8.569514 7.792916 6.556447 45 H 5.425982 6.527320 6.827123 6.108540 4.918087 46 H 6.441716 7.429043 7.308100 6.150832 4.920405 47 H 6.779212 7.935559 8.090679 7.125563 5.813464 48 H 7.832418 8.935365 8.935491 7.822529 6.540329 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212633 7.220862 33 H 3.166474 3.691031 4.104779 4.099177 3.622097 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341485 9.146021 10.516535 11.167038 10.526937 38 H 10.057763 10.632980 12.018676 12.853069 12.391366 39 H 8.148488 8.179857 9.462069 10.598621 10.582408 40 H 5.896192 6.121848 7.460134 8.471789 8.316530 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653791 4.733130 5.437917 5.221185 47 H 4.007772 4.726862 5.638078 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233654 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026376 4.977342 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859565 8.747112 8.548883 5.221555 5.207273 37 H 9.149685 8.385546 9.278822 5.635477 6.817840 38 H 11.045413 9.135788 10.909132 7.025677 8.942900 39 H 9.444192 7.408317 9.508957 5.021409 8.084450 40 H 7.128740 6.481364 7.589253 2.755635 5.630263 41 H 3.369568 5.286261 4.249535 3.171778 4.523268 42 H 3.390737 7.995288 4.866319 6.933456 6.065734 43 H 2.136404 8.009668 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021666 46 H 4.247580 7.421937 6.262543 2.649831 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063716 7.888863 5.746272 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312652 0.000000 38 H 4.712644 2.456980 0.000000 39 H 6.302389 4.959813 4.306164 0.000000 40 H 4.763464 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807154 10.090454 7.331087 5.431270 42 H 11.095784 12.250129 13.924531 11.573552 9.489866 43 H 9.732365 11.175788 13.144323 11.547091 9.237919 44 H 6.033381 7.108841 9.063452 8.307964 6.114510 45 H 4.831146 5.527661 7.345666 6.680134 4.606806 46 H 5.808378 6.877564 8.454208 6.377367 4.041437 47 H 5.372532 6.965266 8.864645 7.544069 5.156777 48 H 6.703190 8.112404 9.924595 8.087635 5.702787 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392309 6.055863 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191309827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000058 0.000000406 0.000000049 2 9 0.000000240 0.000000920 0.000000535 3 9 -0.000000165 0.000000604 0.000000041 4 8 -0.000000061 0.000000056 -0.000000116 5 7 0.000000447 -0.000000124 0.000000291 6 7 0.000000540 -0.000000423 0.000000465 7 7 0.000000637 -0.000000358 0.000000629 8 7 -0.000000208 -0.000000005 -0.000000211 9 7 -0.000000471 -0.000001778 -0.000000982 10 6 0.000000642 -0.000000475 0.000000340 11 6 0.000000751 0.000000168 0.000000668 12 6 0.000000257 0.000000070 0.000000374 13 6 0.000000035 0.000000309 0.000000133 14 6 -0.000000122 0.000000531 0.000000088 15 6 -0.000000335 0.000000652 -0.000000137 16 6 -0.000000006 0.000000233 -0.000000032 17 6 -0.000000125 -0.000000005 -0.000000060 18 6 -0.000000151 -0.000000167 -0.000000208 19 6 -0.000000321 -0.000001572 -0.000000758 20 6 -0.000000205 -0.000000550 -0.000000295 21 6 -0.000000155 -0.000000714 -0.000000356 22 6 -0.000000213 -0.000001052 -0.000000523 23 6 -0.000000374 -0.000001165 -0.000000681 24 6 -0.000000404 -0.000000989 -0.000000714 25 6 -0.000000308 -0.000000703 -0.000000526 26 6 0.000000059 0.000000539 0.000000281 27 6 -0.000000040 0.000000465 0.000000077 28 6 -0.000000020 0.000000659 0.000000174 29 6 0.000000048 0.000000978 0.000000361 30 6 0.000000200 0.000001038 0.000000435 31 6 0.000000194 0.000000826 0.000000416 32 1 0.000000633 -0.000000803 0.000000379 33 1 0.000000642 0.000000231 0.000000707 34 1 -0.000000090 -0.000000107 -0.000000113 35 1 -0.000000013 0.000000688 0.000000221 36 1 -0.000000053 -0.000000059 -0.000000078 37 1 -0.000000045 -0.000000619 -0.000000241 38 1 -0.000000153 -0.000001204 -0.000000498 39 1 -0.000000487 -0.000001106 -0.000000795 40 1 -0.000000400 -0.000000508 -0.000000536 41 1 -0.000000118 0.000000227 -0.000000064 42 1 0.000000070 0.000001117 0.000000409 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000438 0.000000362 0.000000498 45 1 0.000000338 -0.000000012 0.000000342 46 1 -0.000000491 0.000000476 -0.000000322 47 1 -0.000000478 0.000000814 -0.000000207 48 1 -0.000000371 0.000000873 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000528 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 0.000000028 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= 9.55D-12 DEPred=-6.27D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.47524409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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3.14128 D30 0.92354 -0.00000 0.00000 0.00000 0.00000 0.92354 D31 3.03864 0.00000 0.00000 0.00001 0.00001 3.03865 D32 -1.13049 0.00000 0.00000 0.00001 0.00001 -1.13049 D33 3.05285 -0.00000 0.00000 0.00000 0.00000 3.05286 D34 -1.11523 0.00000 0.00000 0.00000 0.00000 -1.11523 D35 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D36 -1.14330 -0.00000 0.00000 0.00000 0.00000 -1.14329 D37 0.97181 0.00000 0.00000 0.00000 0.00000 0.97181 D38 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D39 -1.05583 0.00000 0.00000 0.00000 0.00000 -1.05583 D40 1.07391 0.00000 0.00000 0.00000 0.00000 1.07391 D41 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D42 3.11717 -0.00000 0.00000 0.00000 0.00000 3.11718 D43 -1.03627 0.00000 0.00000 0.00000 0.00000 -1.03627 D44 1.02770 -0.00000 0.00000 0.00000 0.00000 1.02770 D45 1.00991 -0.00000 0.00000 0.00000 0.00000 1.00991 D46 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D47 -1.07956 -0.00000 0.00000 0.00000 0.00000 -1.07956 D48 -0.01197 0.00000 0.00000 -0.00000 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-0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.857890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697037 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111879 11.211064 5.092799 6 7 0 2.119619 10.938332 5.949378 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765261 4.201920 11.975030 10 6 0 3.039178 11.819610 5.596137 11 6 0 1.470169 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454778 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277739 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981017 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391302 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172837 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785313 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993492 11.875799 6.102691 33 1 0 0.819217 12.621154 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069887 8.959579 37 1 0 -1.020134 6.779518 10.485426 38 1 0 0.631343 5.743162 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497249 3.634457 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444971 3.889965 5.610907 2.849373 0.000000 6 N 5.931012 5.191588 6.206953 3.088517 1.350426 7 N 7.631356 5.337287 5.675144 4.507064 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349677 12.700827 13.150263 9.016920 10.175148 10 C 7.212569 5.853090 6.192067 4.070751 2.082825 11 C 6.597611 4.029092 5.272001 3.817862 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715820 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343728 9.527854 4.980218 5.923943 18 C 2.543405 6.357608 8.778618 4.076002 5.343197 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048708 22 C 6.074299 9.959004 11.629707 6.963136 7.959514 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998007 6.928161 6.837457 4.794720 3.124972 33 H 6.782690 3.424323 5.081054 4.308438 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044064 6.847544 37 H 4.424022 8.743928 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807369 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377596 7.958791 3.626014 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768628 5.449572 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494988 3.844205 6.773015 2.723601 2.043562 46 H 4.209504 4.652275 5.472444 2.627842 5.186466 47 H 3.464357 4.390144 6.573534 3.944378 5.962190 48 H 4.611214 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438600 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028379 8.039322 2.306679 7.760710 7.344409 18 C 5.242644 7.370882 1.378628 6.862795 6.549241 19 C 8.252530 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543048 8.796587 3.732600 4.832374 7.721780 22 C 7.268860 9.520635 4.877819 3.510173 8.339918 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376940 8.549048 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659298 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500220 5.184423 11.515257 4.793933 28 C 5.494145 5.080837 6.533951 12.828817 5.644491 29 C 6.186642 5.536349 7.209795 13.920857 6.317569 30 C 5.925634 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897804 8.927704 3.350617 7.717064 8.197398 37 H 6.908655 9.115437 4.073364 5.635861 8.110838 38 H 8.098123 10.329701 5.836084 3.492406 9.136816 39 H 6.639100 8.699366 4.891984 3.494772 7.502405 40 H 5.135333 7.229764 2.524957 5.648040 6.229130 41 H 4.196344 4.568178 4.926723 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144160 43 H 6.722189 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957245 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470235 10.544964 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213438 4.789390 4.818323 3.915602 4.672958 18 C 6.677298 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973216 8.930555 8.920799 9.263588 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381609 6.411714 6.529585 6.146628 6.769434 22 C 9.262770 7.492126 7.596451 7.344968 7.885374 23 C 9.267948 7.684052 7.631081 7.543968 7.934403 24 C 8.384600 6.840144 6.599867 6.599408 6.872793 25 C 7.406781 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596355 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131223 5.747421 5.877624 4.951777 5.672066 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098425 8.352970 8.558067 8.275876 8.864000 39 H 8.636424 7.297508 6.941220 7.075226 7.214662 40 H 6.860248 5.154841 4.628400 4.613567 4.790858 41 H 4.034894 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176642 6.058326 43 H 5.021263 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943549 7.060152 8.909888 7.156926 33 H 5.732498 7.626442 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887903 6.132715 45 H 2.554876 3.925597 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581537 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992479 10.722788 9.478704 8.418511 29 C 10.848530 11.856186 11.712666 10.522977 9.381382 30 C 10.332892 11.440590 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930558 8.381538 8.115122 7.353323 6.843855 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064793 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308095 6.150823 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625554 6.449299 7.212616 7.220848 33 H 3.166485 3.691051 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146004 10.516519 11.167022 10.526921 38 H 10.057750 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733133 5.437920 5.221187 47 H 4.007773 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162706 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859563 8.747117 8.548870 5.221555 5.207273 37 H 9.149668 8.385516 9.278783 5.635463 6.817834 38 H 11.045400 9.135771 10.909107 7.025667 8.942896 39 H 9.444206 7.408385 9.509002 5.021423 8.084454 40 H 7.128756 6.481429 7.589300 2.755659 5.630267 41 H 3.369568 5.286250 4.249556 3.171776 4.523268 42 H 3.390737 7.995270 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155505 2.679643 3.643637 2.559923 45 H 4.108170 4.599317 3.788107 2.557235 3.021671 46 H 4.247582 7.421938 6.262555 2.649828 3.062937 47 H 4.427273 8.598617 6.839957 3.879415 2.513094 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095784 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033370 7.108807 9.063428 8.307985 6.114535 45 H 4.831139 5.527627 7.345643 6.680156 4.606835 46 H 5.808381 6.877569 8.454211 6.377355 4.041421 47 H 5.372539 6.965280 8.864655 7.544054 5.156757 48 H 6.703193 8.112407 9.924596 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392311 6.055865 4.767123 4.408843 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129989 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190238421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000034 0.000000384 0.000000108 2 9 0.000000309 0.000000897 0.000000543 3 9 -0.000000137 0.000000594 0.000000030 4 8 -0.000000075 0.000000014 -0.000000008 5 7 0.000000516 -0.000000025 0.000000543 6 7 0.000000435 -0.000000424 0.000000227 7 7 0.000000756 -0.000000220 0.000000574 8 7 -0.000000132 -0.000000052 -0.000000094 9 7 -0.000000456 -0.000001788 -0.000000966 10 6 0.000000599 -0.000000569 0.000000531 11 6 0.000000525 -0.000000133 0.000000527 12 6 0.000000382 0.000000199 0.000000363 13 6 0.000000065 0.000000290 0.000000143 14 6 -0.000000062 0.000000496 0.000000035 15 6 -0.000000398 0.000000684 -0.000000174 16 6 -0.000000138 0.000000301 0.000000011 17 6 -0.000000042 0.000000009 -0.000000101 18 6 -0.000000135 -0.000000209 -0.000000198 19 6 -0.000000273 -0.000001593 -0.000000720 20 6 -0.000000223 -0.000000520 -0.000000408 21 6 -0.000000153 -0.000000745 -0.000000404 22 6 -0.000000316 -0.000001019 -0.000000474 23 6 -0.000000354 -0.000001173 -0.000000711 24 6 -0.000000377 -0.000000974 -0.000000760 25 6 -0.000000389 -0.000000617 -0.000000512 26 6 0.000000047 0.000000537 0.000000165 27 6 -0.000000053 0.000000460 0.000000094 28 6 -0.000000059 0.000000686 0.000000150 29 6 0.000000083 0.000000954 0.000000341 30 6 0.000000164 0.000001040 0.000000504 31 6 0.000000157 0.000000820 0.000000403 32 1 0.000000679 -0.000000784 0.000000410 33 1 0.000000667 0.000000270 0.000000698 34 1 -0.000000125 -0.000000060 -0.000000133 35 1 0.000000027 0.000000725 0.000000217 36 1 -0.000000096 -0.000000048 -0.000000102 37 1 -0.000000044 -0.000000671 -0.000000229 38 1 -0.000000155 -0.000001236 -0.000000497 39 1 -0.000000466 -0.000001084 -0.000000783 40 1 -0.000000364 -0.000000512 -0.000000494 41 1 -0.000000155 0.000000250 -0.000000063 42 1 0.000000071 0.000001129 0.000000393 43 1 0.000000267 0.000001266 0.000000623 44 1 0.000000441 0.000000341 0.000000542 45 1 0.000000331 -0.000000015 0.000000293 46 1 -0.000000466 0.000000478 -0.000000310 47 1 -0.000000470 0.000000800 -0.000000219 48 1 -0.000000372 0.000000849 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000528 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 0.000000031 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= -6.64D-11 DEPred=-5.86D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.87729754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82965 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53707 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54683 D18 -0.59947 -0.00000 0.00000 -0.00001 -0.00001 -0.59948 D19 -2.63838 -0.00000 0.00000 -0.00001 -0.00001 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.423534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697038 2 9 0 -1.998397 10.815039 2.790372 3 9 0 2.386530 9.352717 -0.045698 4 8 0 1.084104 8.429512 4.475447 5 7 0 1.111885 11.211060 5.092799 6 7 0 2.119618 10.938330 5.949386 7 7 0 2.690782 12.639383 4.570847 8 7 0 -0.488455 7.380329 6.491854 9 7 0 3.765266 4.201931 11.975032 10 6 0 3.039186 11.819598 5.596143 11 6 0 1.470189 12.222790 4.280603 12 6 0 -0.110303 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351950 8.342821 4.378004 15 6 0 -1.367110 7.117283 3.454780 16 6 0 -1.474115 7.894582 5.808754 17 6 0 -2.183383 7.277736 8.053090 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981022 4.684201 11.264261 20 6 0 0.124249 6.435524 8.682216 21 6 0 -0.110095 6.365450 10.063854 22 6 0 0.820322 5.789934 10.913493 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266354 5.347910 9.013795 25 6 0 1.326214 5.922817 8.172842 26 6 0 0.068952 9.647073 2.728422 27 6 0 1.185569 9.288433 1.971342 28 6 0 1.298753 9.714393 0.656567 29 6 0 0.333100 10.497237 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993496 11.875786 6.102704 33 1 0 0.819243 12.621137 3.514908 34 1 0 0.904848 7.986691 5.328333 35 1 0 -2.211280 8.976493 4.142138 36 1 0 -2.733581 7.069882 8.959577 37 1 0 -1.020162 6.779461 10.485421 38 1 0 0.631317 5.743111 11.980527 39 1 0 3.191621 4.950942 8.610014 40 1 0 1.514969 5.971751 7.106331 41 1 0 1.959746 8.677230 2.417917 42 1 0 0.455423 10.811353 -0.987688 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940693 11.088952 4.832312 45 1 0 -0.255088 10.114679 6.144215 46 1 0 -0.485822 6.497253 3.634456 47 1 0 -2.261076 6.515258 3.636682 48 1 0 -1.369398 7.424943 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640697 4.246414 4.794724 0.000000 5 N 5.444977 3.889969 5.610910 2.849369 0.000000 6 N 5.931012 5.191591 6.206968 3.088520 1.350426 7 N 7.631363 5.337295 5.675142 4.507053 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349679 12.700826 13.150265 9.016920 10.175139 10 C 7.212572 5.853096 6.192079 4.070748 2.082825 11 C 6.597621 4.029099 5.271991 3.817851 1.345972 12 C 4.088581 3.016211 5.832486 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715816 3.809641 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343731 9.527855 4.980219 5.923948 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189470 11.583980 12.250047 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055170 21 C 4.699786 8.733158 10.833279 6.075915 7.048728 22 C 6.074299 9.959013 11.629716 6.963144 7.959529 23 C 6.765145 10.226127 11.210976 6.768345 8.007220 24 C 6.297211 9.317112 9.905924 5.611647 7.147275 25 C 4.981844 7.997366 8.968438 4.473574 6.123571 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842460 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609127 1.354765 4.068523 3.687353 3.687198 32 H 7.998006 6.928168 6.837475 4.794719 3.124972 33 H 6.782704 3.424330 5.081031 4.308423 2.136281 34 H 4.104964 4.782220 5.739479 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254364 10.607632 6.044066 6.847551 37 H 4.424020 8.743947 11.363611 6.578023 7.298292 38 H 6.770949 10.821220 12.678333 7.984234 8.807396 39 H 7.122509 9.756646 9.743979 5.799717 7.475639 40 H 4.925974 7.377579 7.958772 3.625987 5.627357 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875956 4.504996 2.596948 5.992850 6.128868 43 H 7.371089 2.555355 4.509793 5.768628 5.449577 44 H 4.153645 2.315876 6.154666 3.361514 2.072642 45 H 3.494994 3.844202 6.773017 2.723602 2.043562 46 H 4.209499 4.652272 5.472441 2.627843 5.186464 47 H 3.464349 4.390143 6.573533 3.944379 5.962190 48 H 4.611210 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444736 6.438591 0.000000 9 N 9.186710 11.276838 7.632929 0.000000 10 C 1.321749 1.358184 5.740527 9.962242 0.000000 11 C 2.203732 1.321983 5.672331 11.349264 2.086855 12 C 2.433712 3.603047 3.376433 10.050671 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902653 2.477977 10.052249 5.731834 15 C 5.742886 6.943031 3.172546 10.365099 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985052 17 C 6.028378 8.039326 2.306679 7.760711 7.344408 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252517 10.400527 6.487083 1.163107 9.112894 20 C 5.632505 7.872630 2.462875 5.393383 6.856307 21 C 6.543064 8.796605 3.732602 4.832374 7.721796 22 C 7.268872 9.520647 4.877822 3.510173 8.339929 23 C 7.197305 9.410046 5.090056 2.592275 8.176522 24 C 6.376905 8.549005 4.252045 3.511258 7.359372 25 C 5.543340 7.742653 2.871078 4.833950 6.659255 26 C 4.030780 4.384340 4.428572 11.349543 4.665403 27 C 4.406750 4.500217 5.184423 11.515258 4.793942 28 C 5.494158 5.080836 6.533952 12.828818 5.644503 29 C 6.186654 5.536354 7.209795 13.920857 6.317582 30 C 5.925644 5.438113 6.691542 13.794184 6.220043 31 C 4.916589 4.881699 5.366661 12.575043 5.443489 32 H 2.100892 2.150984 6.359910 9.665629 1.081882 33 H 3.232569 2.148952 6.167523 12.293729 3.146768 34 H 3.251699 5.040921 1.913831 8.166089 4.395259 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897803 8.927710 3.350617 7.717067 8.197398 37 H 6.908691 9.115480 4.073369 5.635860 8.110877 38 H 8.098148 10.329730 5.836087 3.492406 9.136842 39 H 6.639046 8.699300 4.891981 3.494773 7.502339 40 H 5.135272 7.229697 2.524952 5.648040 6.229062 41 H 4.196357 4.568170 4.926723 10.706384 4.597912 42 H 7.135031 6.263851 8.282896 14.922185 7.144174 43 H 6.722198 6.106774 7.453148 14.707888 6.988187 44 H 3.261296 3.957248 4.088090 10.981602 4.117854 45 H 2.521029 4.186617 2.766221 9.226173 3.749583 46 H 5.645386 6.978065 2.990744 9.638748 6.678417 47 H 6.640982 7.930855 3.470236 10.544969 7.750374 48 H 6.088572 6.954192 4.179706 11.327557 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213446 4.789397 4.818326 3.915602 4.672954 18 C 6.677298 4.387645 4.271201 3.671005 4.347086 19 C 10.386743 8.973216 8.930556 8.920800 9.263593 20 C 7.394470 5.368951 5.284209 4.933881 5.478599 21 C 8.381629 6.411734 6.529597 6.146632 6.769431 22 C 9.262785 7.492142 7.596461 7.344971 7.885373 23 C 9.267939 7.684052 7.631082 7.543969 7.934407 24 C 8.384566 6.840128 6.599858 6.599406 6.872801 25 C 7.406748 5.641328 5.344380 5.237344 5.562451 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587160 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656372 29 C 4.714870 5.089184 4.354289 5.125957 5.094784 30 C 4.376790 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874732 5.922514 34 H 4.400214 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131233 5.747429 5.877627 4.951776 5.672062 37 H 8.621568 6.564252 6.821451 6.313059 7.047298 38 H 10.098454 8.352994 8.558082 8.275880 8.863997 39 H 8.636370 7.297481 6.941203 7.075223 7.214673 40 H 6.860191 5.154807 4.628378 4.613563 4.790872 41 H 4.034881 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021267 5.080635 4.701048 5.099615 5.348146 44 H 2.720721 1.091176 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711356 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757350 10.294213 6.764967 27 C 4.872626 7.237431 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905710 11.859850 8.748799 29 C 6.579269 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223349 7.968250 12.734350 9.098615 31 C 4.533758 6.861611 6.616154 11.494364 7.770745 32 H 6.769872 7.943545 7.060144 8.909864 7.156913 33 H 5.732499 7.626454 7.224901 11.301359 8.089864 34 H 2.428735 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829159 2.741824 2.729839 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675917 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785503 8.671499 13.629896 9.876669 44 H 3.382600 5.142282 5.011115 9.887905 6.132720 45 H 2.554876 3.925605 3.539296 8.134948 4.485702 46 H 2.767097 4.797415 4.188657 8.574386 5.084868 47 H 2.690677 4.482418 4.395244 9.434634 5.581537 48 H 3.436327 5.707072 5.403615 10.242149 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038014 9.079508 9.034267 7.925736 6.715095 27 C 8.701225 9.609108 9.364007 8.141988 7.057320 28 C 10.084508 10.992488 10.722789 9.478696 8.418503 29 C 10.848540 11.856196 11.712667 10.522969 9.381374 30 C 10.332902 11.440599 11.459997 10.364842 9.134175 31 C 8.979211 10.110797 10.191784 9.149162 7.886781 32 H 7.930572 8.381546 8.115101 7.353273 6.843808 33 H 9.104174 10.069975 10.132473 9.232102 8.174403 34 H 5.107219 6.002241 5.849499 4.732810 3.539542 35 H 6.804355 8.074405 8.403555 7.546447 6.171335 36 H 2.932291 4.252796 5.275589 5.288428 4.291462 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251601 9.044864 8.668638 7.394862 6.411499 42 H 11.925704 12.922302 12.749784 11.539425 10.419758 43 H 11.064803 12.224697 12.326940 11.277428 10.014065 44 H 7.097210 8.256000 8.569514 7.792914 6.556445 45 H 5.425984 6.527322 6.827123 6.108538 4.918084 46 H 6.441715 7.429043 7.308100 6.150833 4.920406 47 H 6.779211 7.935558 8.090680 7.125564 5.813466 48 H 7.832418 8.935365 8.935492 7.822530 6.540330 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635156 5.625567 6.449315 7.212633 7.220862 33 H 3.166473 3.691030 4.104778 4.099176 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341487 9.146023 10.516537 11.167040 10.526939 38 H 10.057765 10.632982 12.018678 12.853071 12.391368 39 H 8.148486 8.179855 9.462067 10.598619 10.582406 40 H 5.896189 6.121846 7.460131 8.471786 8.316528 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933698 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437917 5.221184 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481667 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026376 4.977341 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859566 8.747114 8.548884 5.221556 5.207273 37 H 9.149687 8.385553 9.278828 5.635479 6.817841 38 H 11.045415 9.135795 10.909137 7.025679 8.942901 39 H 9.444190 7.408310 9.508952 5.021407 8.084449 40 H 7.128738 6.481357 7.589248 2.755632 5.630262 41 H 3.369568 5.286261 4.249534 3.171778 4.523268 42 H 3.390737 7.995288 4.866318 6.933456 6.065734 43 H 2.136404 8.009667 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021666 46 H 4.247579 7.421937 6.262543 2.649831 3.062936 47 H 4.427273 8.598616 6.839953 3.879416 2.513095 48 H 3.063716 7.888863 5.746271 3.745148 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312650 0.000000 38 H 4.712643 2.456980 0.000000 39 H 6.302390 4.959813 4.306164 0.000000 40 H 4.763465 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807156 10.090456 7.331085 5.431267 42 H 11.095785 12.250131 13.924533 11.573550 9.489863 43 H 9.732365 11.175790 13.144325 11.547089 9.237917 44 H 6.033382 7.108845 9.063455 8.307961 6.114506 45 H 4.831147 5.527666 7.345670 6.680130 4.606801 46 H 5.808377 6.877564 8.454208 6.377369 4.041439 47 H 5.372531 6.965264 8.864644 7.544072 5.156780 48 H 6.703189 8.112404 9.924595 8.087636 5.702788 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991544 4.535136 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494720 6.392308 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129987 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190891461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1350 735. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000057 0.000000405 0.000000052 2 9 0.000000243 0.000000919 0.000000534 3 9 -0.000000164 0.000000604 0.000000040 4 8 -0.000000059 0.000000058 -0.000000119 5 7 0.000000438 -0.000000149 0.000000301 6 7 0.000000526 -0.000000406 0.000000447 7 7 0.000000669 -0.000000348 0.000000640 8 7 -0.000000209 -0.000000001 -0.000000229 9 7 -0.000000469 -0.000001779 -0.000000980 10 6 0.000000641 -0.000000475 0.000000335 11 6 0.000000742 0.000000155 0.000000685 12 6 0.000000267 0.000000076 0.000000373 13 6 0.000000034 0.000000317 0.000000134 14 6 -0.000000126 0.000000531 0.000000086 15 6 -0.000000332 0.000000650 -0.000000136 16 6 0.000000003 0.000000225 -0.000000026 17 6 -0.000000140 -0.000000006 -0.000000053 18 6 -0.000000159 -0.000000155 -0.000000227 19 6 -0.000000398 -0.000001524 -0.000000829 20 6 -0.000000195 -0.000000556 -0.000000285 21 6 -0.000000139 -0.000000723 -0.000000342 22 6 -0.000000144 -0.000001083 -0.000000541 23 6 -0.000000374 -0.000001165 -0.000000681 24 6 -0.000000406 -0.000001000 -0.000000637 25 6 -0.000000295 -0.000000713 -0.000000513 26 6 0.000000059 0.000000539 0.000000280 27 6 -0.000000042 0.000000467 0.000000080 28 6 -0.000000017 0.000000657 0.000000177 29 6 0.000000048 0.000000980 0.000000360 30 6 0.000000199 0.000001038 0.000000435 31 6 0.000000193 0.000000823 0.000000423 32 1 0.000000634 -0.000000803 0.000000378 33 1 0.000000632 0.000000237 0.000000697 34 1 -0.000000089 -0.000000109 -0.000000111 35 1 -0.000000014 0.000000687 0.000000221 36 1 -0.000000054 -0.000000058 -0.000000077 37 1 -0.000000050 -0.000000614 -0.000000238 38 1 -0.000000151 -0.000001201 -0.000000510 39 1 -0.000000499 -0.000001103 -0.000000793 40 1 -0.000000400 -0.000000509 -0.000000542 41 1 -0.000000118 0.000000227 -0.000000064 42 1 0.000000071 0.000001117 0.000000408 43 1 0.000000267 0.000001255 0.000000638 44 1 0.000000437 0.000000361 0.000000497 45 1 0.000000338 -0.000000013 0.000000337 46 1 -0.000000492 0.000000476 -0.000000323 47 1 -0.000000479 0.000000814 -0.000000207 48 1 -0.000000371 0.000000875 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000528 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 0.000000030 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= 9.91D-11 DEPred=-7.42D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.79183861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 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 0.000019 0.000004 NO Predicted change in Energy=-7.185083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978179 6.697037 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111879 11.211064 5.092799 6 7 0 2.119619 10.938332 5.949378 7 7 0 2.690762 12.639402 4.570851 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765261 4.201921 11.975031 10 6 0 3.039179 11.819610 5.596137 11 6 0 1.470170 12.222804 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053784 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277738 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981018 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110081 6.365479 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391302 24 6 0 2.266337 5.347875 9.013790 25 6 0 1.326199 5.922784 8.172837 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185574 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656571 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993492 11.875799 6.102691 33 1 0 0.819217 12.621154 3.514924 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069886 8.959579 37 1 0 -1.020134 6.779517 10.485426 38 1 0 0.631342 5.743161 11.980533 39 1 0 3.191593 4.950882 8.610005 40 1 0 1.514943 5.971696 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255088 10.114674 6.144217 46 1 0 -0.485814 6.497250 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369388 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889965 5.610907 2.849373 0.000000 6 N 5.931013 5.191588 6.206953 3.088517 1.350426 7 N 7.631357 5.337287 5.675145 4.507064 2.192134 8 N 2.556132 5.270496 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150264 9.016920 10.175148 10 C 7.212570 5.853090 6.192067 4.070751 2.082825 11 C 6.597612 4.029092 5.272001 3.817862 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715820 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266032 17 C 1.714858 6.343729 9.527854 4.980218 5.923943 18 C 2.543405 6.357608 8.778618 4.076002 5.343197 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055172 21 C 4.699786 8.733148 10.833269 6.075905 7.048708 22 C 6.074299 9.959005 11.629707 6.963136 7.959514 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317120 9.905931 5.611657 7.147302 25 C 4.981843 7.997374 8.968446 4.473586 6.123599 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685622 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998007 6.928161 6.837457 4.794720 3.124972 33 H 6.782691 3.424323 5.081054 4.308438 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115881 36 H 2.449028 7.254361 10.607632 6.044065 6.847545 37 H 4.424022 8.743928 11.363594 6.578004 7.298254 38 H 6.770950 10.821207 12.678319 7.984220 8.807369 39 H 7.122506 9.756661 9.743995 5.799735 7.475682 40 H 4.925971 7.377596 7.958790 3.626014 5.627407 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875955 4.504996 2.596948 5.992849 6.128864 43 H 7.371087 2.555354 4.509793 5.768627 5.449572 44 H 4.153634 2.315877 6.154668 3.361514 2.072641 45 H 3.494989 3.844205 6.773015 2.723601 2.043562 46 H 4.209503 4.652275 5.472444 2.627842 5.186466 47 H 3.464356 4.390144 6.573534 3.944378 5.962190 48 H 4.611214 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438599 0.000000 9 N 9.186722 11.276857 7.632928 0.000000 10 C 1.321749 1.358184 5.740536 9.962262 0.000000 11 C 2.203732 1.321983 5.672337 11.349277 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943035 3.172544 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028379 8.039322 2.306679 7.760710 7.344409 18 C 5.242644 7.370882 1.378628 6.862795 6.549241 19 C 8.252529 10.400545 6.487083 1.163107 9.112913 20 C 5.632512 7.872638 2.462875 5.393382 6.856317 21 C 6.543048 8.796587 3.732600 4.832374 7.721781 22 C 7.268860 9.520635 4.877820 3.510173 8.339918 23 C 7.197316 9.410061 5.090055 2.592275 8.176538 24 C 6.376939 8.549047 4.252046 3.511258 7.359415 25 C 5.543375 7.742693 2.871080 4.833950 6.659297 26 C 4.030772 4.384340 4.428572 11.349542 4.665396 27 C 4.406738 4.500221 5.184423 11.515257 4.793933 28 C 5.494145 5.080837 6.533951 12.828817 5.644491 29 C 6.186642 5.536350 7.209795 13.920857 6.317569 30 C 5.925634 5.438106 6.691542 13.794184 6.220032 31 C 4.916581 4.881694 5.366661 12.575043 5.443481 32 H 2.100892 2.150984 6.359920 9.665654 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040933 1.913831 8.166089 4.395266 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897804 8.927704 3.350617 7.717064 8.197398 37 H 6.908656 9.115438 4.073364 5.635861 8.110839 38 H 8.098123 10.329702 5.836084 3.492406 9.136817 39 H 6.639098 8.699365 4.891984 3.494772 7.502403 40 H 5.135331 7.229762 2.524957 5.648040 6.229129 41 H 4.196345 4.568178 4.926723 10.706383 4.597906 42 H 7.135018 6.263846 8.282895 14.922185 7.144160 43 H 6.722189 6.106765 7.453148 14.707888 6.988176 44 H 3.261297 3.957245 4.088088 10.981601 4.117854 45 H 2.521033 4.186617 2.766222 9.226172 3.749585 46 H 5.645384 6.978073 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470235 10.544965 7.750375 48 H 6.088567 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389963 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899026 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789390 4.818323 3.915602 4.672958 18 C 6.677298 4.387641 4.271199 3.671004 4.347086 19 C 10.386754 8.973216 8.930555 8.920799 9.263589 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381609 6.411715 6.529585 6.146628 6.769434 22 C 9.262770 7.492126 7.596451 7.344968 7.885375 23 C 9.267948 7.684051 7.631081 7.543968 7.934403 24 C 8.384599 6.840143 6.599867 6.599408 6.872794 25 C 7.406780 5.641345 5.344390 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410799 4.728962 3.809607 4.770381 4.656373 29 C 4.714872 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922521 34 H 4.400225 2.662676 1.923720 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131223 5.747421 5.877625 4.951777 5.672066 37 H 8.621526 6.564217 6.821431 6.313052 7.047304 38 H 10.098425 8.352970 8.558067 8.275876 8.864000 39 H 8.636423 7.297508 6.941219 7.075226 7.214663 40 H 6.860247 5.154840 4.628400 4.613567 4.790859 41 H 4.034894 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176641 6.058326 43 H 5.021263 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813673 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171648 1.093022 48 H 5.881812 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207080 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943549 7.060152 8.909887 7.156925 33 H 5.732498 7.626443 7.224898 11.301369 8.089865 34 H 2.428736 4.179005 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687434 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887903 6.132715 45 H 2.554876 3.925597 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395245 9.434631 5.581538 48 H 3.436327 5.707075 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925744 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992479 10.722788 9.478704 8.418511 29 C 10.848530 11.856187 11.712665 10.522977 9.381382 30 C 10.332892 11.440590 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886789 32 H 7.930559 8.381538 8.115122 7.353322 6.843854 33 H 9.104152 10.069958 10.132480 9.232132 8.174432 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932295 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064793 12.224688 12.326939 11.277436 10.014073 44 H 7.097189 8.255982 8.569511 7.792926 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918100 46 H 6.441718 7.429044 7.308096 6.150823 4.920396 47 H 6.779220 7.935564 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635148 5.625554 6.449299 7.212617 7.220848 33 H 3.166485 3.691051 4.104798 4.099190 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219311 37 H 8.341468 9.146005 10.516519 11.167022 10.526921 38 H 10.057751 10.632967 12.018664 12.853057 12.391354 39 H 8.148502 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324162 3.653793 4.733132 5.437920 5.221187 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162705 0.000000 34 H 4.435405 5.026383 4.977354 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859564 8.747118 8.548870 5.221555 5.207273 37 H 9.149668 8.385517 9.278784 5.635463 6.817834 38 H 11.045401 9.135771 10.909107 7.025667 8.942896 39 H 9.444205 7.408383 9.509001 5.021423 8.084454 40 H 7.128755 6.481428 7.589299 2.755658 5.630267 41 H 3.369568 5.286250 4.249556 3.171776 4.523269 42 H 3.390737 7.995270 4.866332 6.933455 6.065734 43 H 2.136404 8.009654 4.124306 6.557336 4.578000 44 H 2.810310 5.155506 2.679643 3.643637 2.559923 45 H 4.108170 4.599317 3.788107 2.557235 3.021671 46 H 4.247582 7.421938 6.262555 2.649828 3.062937 47 H 4.427273 8.598617 6.839957 3.879415 2.513093 48 H 3.063718 7.888859 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302383 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807139 10.090442 7.331101 5.431289 42 H 11.095784 12.250113 13.924518 11.573564 9.489880 43 H 9.732363 11.175772 13.144311 11.547103 9.237933 44 H 6.033370 7.108808 9.063429 8.307984 6.114534 45 H 4.831140 5.527628 7.345643 6.680155 4.606834 46 H 5.808380 6.877569 8.454211 6.377355 4.041422 47 H 5.372538 6.965279 8.864655 7.544055 5.156758 48 H 6.703193 8.112407 9.924597 8.087627 5.702778 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392311 6.055865 4.767123 4.408843 47 H 4.896413 6.871724 5.983256 4.908319 4.823645 48 H 3.556902 5.129989 4.541115 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190142751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2863 2403. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000032 0.000000384 0.000000109 2 9 0.000000317 0.000000895 0.000000535 3 9 -0.000000129 0.000000592 0.000000024 4 8 -0.000000087 0.000000012 0.000000005 5 7 0.000000578 -0.000000028 0.000000597 6 7 0.000000370 -0.000000400 0.000000152 7 7 0.000000809 -0.000000165 0.000000550 8 7 -0.000000132 -0.000000045 -0.000000104 9 7 -0.000000395 -0.000001825 -0.000000911 10 6 0.000000596 -0.000000618 0.000000584 11 6 0.000000427 -0.000000207 0.000000529 12 6 0.000000416 0.000000239 0.000000368 13 6 0.000000069 0.000000294 0.000000138 14 6 -0.000000063 0.000000490 0.000000032 15 6 -0.000000403 0.000000687 -0.000000178 16 6 -0.000000137 0.000000302 0.000000019 17 6 -0.000000054 0.000000015 -0.000000099 18 6 -0.000000137 -0.000000209 -0.000000212 19 6 -0.000000570 -0.000001412 -0.000000988 20 6 -0.000000220 -0.000000519 -0.000000419 21 6 -0.000000145 -0.000000759 -0.000000338 22 6 -0.000000149 -0.000001094 -0.000000524 23 6 -0.000000239 -0.000001242 -0.000000613 24 6 -0.000000394 -0.000000992 -0.000000569 25 6 -0.000000333 -0.000000641 -0.000000515 26 6 0.000000055 0.000000532 0.000000147 27 6 -0.000000070 0.000000463 0.000000108 28 6 -0.000000061 0.000000684 0.000000158 29 6 0.000000085 0.000000954 0.000000333 30 6 0.000000152 0.000001042 0.000000518 31 6 0.000000162 0.000000813 0.000000412 32 1 0.000000692 -0.000000776 0.000000410 33 1 0.000000675 0.000000281 0.000000694 34 1 -0.000000122 -0.000000055 -0.000000143 35 1 0.000000032 0.000000723 0.000000218 36 1 -0.000000101 -0.000000049 -0.000000097 37 1 -0.000000058 -0.000000665 -0.000000235 38 1 -0.000000175 -0.000001222 -0.000000535 39 1 -0.000000504 -0.000001063 -0.000000796 40 1 -0.000000372 -0.000000508 -0.000000504 41 1 -0.000000159 0.000000253 -0.000000066 42 1 0.000000072 0.000001130 0.000000389 43 1 0.000000266 0.000001268 0.000000620 44 1 0.000000446 0.000000331 0.000000550 45 1 0.000000328 -0.000000012 0.000000282 46 1 -0.000000465 0.000000479 -0.000000309 47 1 -0.000000469 0.000000798 -0.000000221 48 1 -0.000000371 0.000000845 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000529 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 0.000000036 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= -6.00D-11 DEPred=-7.19D-12 R= 8.35D+00 Trust test= 8.35D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.23432768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 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0.01381 D29 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D30 0.92354 0.00000 0.00000 -0.00001 -0.00001 0.92354 D31 3.03865 -0.00000 0.00000 -0.00001 -0.00001 3.03864 D32 -1.13049 -0.00000 0.00000 -0.00001 -0.00001 -1.13049 D33 3.05286 0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11523 -0.00000 0.00000 -0.00000 -0.00000 -1.11523 D35 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D36 -1.14329 0.00000 0.00000 -0.00000 -0.00000 -1.14330 D37 0.97181 -0.00000 0.00000 -0.00000 -0.00000 0.97181 D38 3.08586 -0.00000 0.00000 -0.00000 -0.00000 3.08586 D39 -1.05583 -0.00000 0.00000 -0.00000 -0.00000 -1.05583 D40 1.07391 -0.00000 0.00000 -0.00000 -0.00000 1.07391 D41 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D42 3.11718 0.00000 0.00000 -0.00000 -0.00000 3.11717 D43 -1.03627 -0.00000 0.00000 -0.00000 -0.00000 -1.03627 D44 1.02770 0.00000 0.00000 -0.00000 -0.00000 1.02770 D45 1.00991 0.00000 0.00000 -0.00000 -0.00000 1.00991 D46 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.433477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815040 2.790373 3 9 0 2.386529 9.352716 -0.045699 4 8 0 1.084103 8.429512 4.475447 5 7 0 1.111886 11.211060 5.092799 6 7 0 2.119618 10.938328 5.949387 7 7 0 2.690784 12.639381 4.570848 8 7 0 -0.488455 7.380330 6.491854 9 7 0 3.765266 4.201933 11.975032 10 6 0 3.039187 11.819596 5.596144 11 6 0 1.470190 12.222789 4.280604 12 6 0 -0.110303 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351951 8.342821 4.378004 15 6 0 -1.367111 7.117283 3.454779 16 6 0 -1.474116 7.894582 5.808754 17 6 0 -2.183384 7.277735 8.053089 18 6 0 -0.863484 7.031232 7.771736 19 6 0 2.981022 4.684202 11.264261 20 6 0 0.124249 6.435525 8.682216 21 6 0 -0.110096 6.365448 10.063853 22 6 0 0.820321 5.789932 10.913492 23 6 0 2.016642 5.276178 10.391303 24 6 0 2.266355 5.347914 9.013796 25 6 0 1.326215 5.922820 8.172842 26 6 0 0.068952 9.647073 2.728421 27 6 0 1.185569 9.288433 1.971341 28 6 0 1.298752 9.714392 0.656567 29 6 0 0.333099 10.497237 0.042739 30 6 0 -0.785517 10.862265 0.785312 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993497 11.875783 6.102705 33 1 0 0.819246 12.621136 3.514908 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211281 8.976494 4.142138 36 1 0 -2.733582 7.069880 8.959577 37 1 0 -1.020164 6.779456 10.485420 38 1 0 0.631315 5.743107 11.980527 39 1 0 3.191624 4.950948 8.610015 40 1 0 1.514972 5.971756 7.106331 41 1 0 1.959745 8.677230 2.417916 42 1 0 0.455423 10.811352 -0.987688 43 1 0 -1.573383 11.472714 0.357953 44 1 0 -0.940693 11.088953 4.832311 45 1 0 -0.255088 10.114679 6.144215 46 1 0 -0.485823 6.497253 3.634456 47 1 0 -2.261077 6.515259 3.636682 48 1 0 -1.369399 7.424944 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923875 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640697 4.246414 4.794724 0.000000 5 N 5.444978 3.889969 5.610910 2.849369 0.000000 6 N 5.931013 5.191592 6.206969 3.088519 1.350426 7 N 7.631364 5.337296 5.675142 4.507052 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380974 9 N 9.349678 12.700826 13.150264 9.016920 10.175137 10 C 7.212572 5.853097 6.192080 4.070748 2.082825 11 C 6.597622 4.029100 5.271991 3.817850 1.345971 12 C 4.088583 3.016210 5.832486 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715815 3.809640 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343732 9.527855 4.980219 5.923948 18 C 2.543405 6.357610 8.778619 4.076003 5.343197 19 C 8.189469 11.583979 12.250046 7.982083 9.174992 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699785 8.733159 10.833280 6.075916 7.048729 22 C 6.074299 9.959013 11.629716 6.963145 7.959529 23 C 6.765145 10.226127 11.210976 6.768345 8.007218 24 C 6.297211 9.317112 9.905923 5.611646 7.147271 25 C 4.981845 7.997365 8.968437 4.473573 6.123568 26 C 5.266996 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685626 29 C 7.842460 3.617508 2.352515 4.948575 5.159376 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998006 6.928169 6.837476 4.794719 3.124972 33 H 6.782706 3.424331 5.081030 4.308422 2.136281 34 H 4.104965 4.782220 5.739479 0.977567 3.239583 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254364 10.607632 6.044066 6.847551 37 H 4.424020 8.743948 11.363613 6.578024 7.298295 38 H 6.770949 10.821221 12.678334 7.984235 8.807397 39 H 7.122509 9.756645 9.743978 5.799715 7.475634 40 H 4.925975 7.377578 7.958771 3.625984 5.627352 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875956 4.504996 2.596948 5.992850 6.128869 43 H 7.371090 2.555355 4.509793 5.768628 5.449578 44 H 4.153647 2.315876 6.154665 3.361514 2.072642 45 H 3.494995 3.844202 6.773017 2.723602 2.043562 46 H 4.209499 4.652272 5.472441 2.627843 5.186464 47 H 3.464348 4.390143 6.573533 3.944379 5.962190 48 H 4.611209 3.469282 4.882163 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444735 6.438590 0.000000 9 N 9.186707 11.276834 7.632929 0.000000 10 C 1.321749 1.358184 5.740526 9.962239 0.000000 11 C 2.203732 1.321983 5.672330 11.349262 2.086855 12 C 2.433712 3.603047 3.376433 10.050670 3.472778 13 C 3.299761 4.420369 2.971711 10.014503 4.295687 14 C 4.610607 5.902653 2.477977 10.052248 5.731834 15 C 5.742886 6.943031 3.172546 10.365099 6.790630 16 C 4.711592 6.433655 1.304840 8.894367 5.985051 17 C 6.028378 8.039326 2.306679 7.760711 7.344408 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252515 10.400524 6.487083 1.163107 9.112891 20 C 5.632504 7.872629 2.462875 5.393382 6.856306 21 C 6.543065 8.796606 3.732603 4.832374 7.721797 22 C 7.268872 9.520647 4.877822 3.510173 8.339928 23 C 7.197303 9.410044 5.090056 2.592275 8.176519 24 C 6.376901 8.549001 4.252045 3.511258 7.359367 25 C 5.543336 7.742649 2.871077 4.833950 6.659251 26 C 4.030781 4.384340 4.428572 11.349542 4.665403 27 C 4.406751 4.500217 5.184423 11.515258 4.793942 28 C 5.494159 5.080837 6.533952 12.828818 5.644504 29 C 6.186655 5.536355 7.209795 13.920857 6.317583 30 C 5.925645 5.438114 6.691542 13.794183 6.220044 31 C 4.916589 4.881700 5.366661 12.575042 5.443490 32 H 2.100892 2.150984 6.359908 9.665624 1.081882 33 H 3.232569 2.148952 6.167523 12.293727 3.146768 34 H 3.251698 5.040920 1.913831 8.166089 4.395258 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897803 8.927711 3.350617 7.717067 8.197398 37 H 6.908694 9.115483 4.073369 5.635860 8.110879 38 H 8.098149 10.329731 5.836087 3.492405 9.136843 39 H 6.639040 8.699294 4.891981 3.494773 7.502331 40 H 5.135266 7.229691 2.524952 5.648039 6.229055 41 H 4.196357 4.568170 4.926723 10.706384 4.597912 42 H 7.135032 6.263852 8.282896 14.922185 7.144175 43 H 6.722199 6.106776 7.453148 14.707888 6.988188 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226172 3.749583 46 H 5.645386 6.978065 2.990745 9.638749 6.678417 47 H 6.640982 7.930855 3.470237 10.544969 7.750373 48 H 6.088572 6.954192 4.179707 11.327558 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389958 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213446 4.789398 4.818326 3.915602 4.672954 18 C 6.677298 4.387646 4.271202 3.671005 4.347086 19 C 10.386740 8.973215 8.930555 8.920800 9.263593 20 C 7.394469 5.368951 5.284209 4.933881 5.478599 21 C 8.381630 6.411736 6.529598 6.146632 6.769431 22 C 9.262785 7.492143 7.596461 7.344971 7.885374 23 C 9.267937 7.684052 7.631082 7.543969 7.934407 24 C 8.384562 6.840126 6.599857 6.599406 6.872802 25 C 7.406744 5.641326 5.344379 5.237344 5.562452 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744883 3.587160 2.534395 3.622874 3.664786 28 C 4.410792 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635527 7.641397 33 H 1.081064 2.859774 3.596347 4.874732 5.922514 34 H 4.400213 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131233 5.747430 5.877628 4.951776 5.672062 37 H 8.621571 6.564255 6.821453 6.313060 7.047298 38 H 10.098455 8.352996 8.558083 8.275881 8.863996 39 H 8.636365 7.297478 6.941201 7.075223 7.214674 40 H 6.860186 5.154804 4.628376 4.613563 4.790873 41 H 4.034880 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348145 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084838 4.226139 2.787405 2.170060 1.092424 47 H 6.849299 4.711357 3.515084 2.171648 1.093022 48 H 5.881808 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028855 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944425 3.764594 2.452725 2.425172 25 C 4.161564 3.763963 2.486815 3.718794 1.402515 26 C 3.865325 6.248109 5.757351 10.294212 6.764967 27 C 4.872625 7.237431 6.552721 10.525253 7.368943 28 C 6.127441 8.530598 7.905710 11.859849 8.748799 29 C 6.579269 8.992419 8.554671 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098615 31 C 4.533759 6.861611 6.616154 11.494363 7.770745 32 H 6.769871 7.943545 7.060142 8.909860 7.156910 33 H 5.732500 7.626455 7.224901 11.301357 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729839 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408138 39 H 6.187177 5.883435 4.634025 2.675917 3.408514 40 H 3.783597 4.034819 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631009 13.929497 10.619067 43 H 6.521052 8.785504 8.671499 13.629896 9.876669 44 H 3.382600 5.142283 5.011115 9.887904 6.132721 45 H 2.554876 3.925605 3.539296 8.134947 4.485703 46 H 2.767097 4.797415 4.188657 8.574386 5.084868 47 H 2.690676 4.482417 4.395244 9.434635 5.581537 48 H 3.436327 5.707072 5.403615 10.242149 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038015 9.079509 9.034267 7.925735 6.715095 27 C 8.701226 9.609109 9.364007 8.141987 7.057319 28 C 10.084509 10.992488 10.722789 9.478695 8.418502 29 C 10.848541 11.856196 11.712666 10.522969 9.381373 30 C 10.332903 11.440599 11.459997 10.364841 9.134174 31 C 8.979212 10.110798 10.191784 9.149161 7.886780 32 H 7.930572 8.381545 8.115098 7.353267 6.843803 33 H 9.104175 10.069975 10.132471 9.232099 8.174400 34 H 5.107220 6.002242 5.849499 4.732809 3.539541 35 H 6.804355 8.074405 8.403554 7.546447 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291462 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251602 9.044865 8.668638 7.394861 6.411498 42 H 11.925705 12.922302 12.749784 11.539424 10.419757 43 H 11.064803 12.224698 12.326940 11.277428 10.014065 44 H 7.097212 8.256001 8.569514 7.792913 6.556443 45 H 5.425986 6.527323 6.827123 6.108537 4.918082 46 H 6.441715 7.429044 7.308101 6.150834 4.920408 47 H 6.779210 7.935558 8.090680 7.125566 5.813467 48 H 7.832418 8.935366 8.935492 7.822531 6.540331 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625568 6.449317 7.212634 7.220863 33 H 3.166473 3.691030 4.104777 4.099176 3.622096 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302289 8.313673 9.601726 10.033011 9.219313 37 H 8.341489 9.146024 10.516538 11.167041 10.526941 38 H 10.057766 10.632983 12.018679 12.853072 12.391369 39 H 8.148485 8.179854 9.462066 10.598618 10.582405 40 H 5.896187 6.121844 7.460130 8.471785 8.316526 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437916 5.221184 47 H 4.007772 4.726862 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117912 4.162706 0.000000 34 H 4.435404 5.026375 4.977341 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859566 8.747114 8.548886 5.221556 5.207273 37 H 9.149689 8.385555 9.278831 5.635481 6.817841 38 H 11.045415 9.135796 10.909139 7.025680 8.942901 39 H 9.444189 7.408302 9.508947 5.021406 8.084449 40 H 7.128736 6.481349 7.589243 2.755629 5.630262 41 H 3.369568 5.286262 4.249533 3.171778 4.523268 42 H 3.390737 7.995290 4.866318 6.933456 6.065734 43 H 2.136404 8.009669 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679649 3.643636 2.559925 45 H 4.108169 4.599314 3.788110 2.557235 3.021666 46 H 4.247579 7.421937 6.262542 2.649831 3.062936 47 H 4.427273 8.598616 6.839953 3.879417 2.513095 48 H 3.063716 7.888864 5.746271 3.745148 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312649 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302391 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807158 10.090457 7.331083 5.431265 42 H 11.095785 12.250133 13.924533 11.573548 9.489862 43 H 9.732366 11.175791 13.144326 11.547088 9.237916 44 H 6.033383 7.108848 9.063457 8.307959 6.114504 45 H 4.831148 5.527668 7.345671 6.680128 4.606798 46 H 5.808377 6.877563 8.454208 6.377371 4.041441 47 H 5.372530 6.965263 8.864643 7.544074 5.156783 48 H 6.703189 8.112404 9.924595 8.087637 5.702790 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494720 6.392308 6.055862 4.767124 4.408843 47 H 4.896412 6.871724 5.983256 4.908322 4.823644 48 H 3.556902 5.129987 4.541113 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191296496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2274 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000046 0.000000405 0.000000049 2 9 0.000000237 0.000000921 0.000000536 3 9 -0.000000168 0.000000605 0.000000044 4 8 -0.000000057 0.000000057 -0.000000121 5 7 0.000000419 -0.000000136 0.000000270 6 7 0.000000560 -0.000000426 0.000000498 7 7 0.000000627 -0.000000378 0.000000641 8 7 -0.000000204 -0.000000005 -0.000000226 9 7 -0.000000476 -0.000001775 -0.000000987 10 6 0.000000642 -0.000000454 0.000000308 11 6 0.000000792 0.000000202 0.000000677 12 6 0.000000247 0.000000051 0.000000371 13 6 0.000000033 0.000000310 0.000000135 14 6 -0.000000125 0.000000530 0.000000094 15 6 -0.000000332 0.000000652 -0.000000134 16 6 -0.000000017 0.000000233 -0.000000039 17 6 -0.000000135 -0.000000006 -0.000000058 18 6 -0.000000161 -0.000000163 -0.000000199 19 6 -0.000000307 -0.000001580 -0.000000746 20 6 -0.000000203 -0.000000552 -0.000000291 21 6 -0.000000156 -0.000000712 -0.000000347 22 6 -0.000000214 -0.000001049 -0.000000524 23 6 -0.000000380 -0.000001163 -0.000000683 24 6 -0.000000404 -0.000000991 -0.000000719 25 6 -0.000000302 -0.000000709 -0.000000530 26 6 0.000000059 0.000000539 0.000000289 27 6 -0.000000032 0.000000464 0.000000070 28 6 -0.000000021 0.000000661 0.000000170 29 6 0.000000048 0.000000978 0.000000365 30 6 0.000000206 0.000001037 0.000000429 31 6 0.000000188 0.000000832 0.000000412 32 1 0.000000625 -0.000000806 0.000000376 33 1 0.000000637 0.000000229 0.000000707 34 1 -0.000000089 -0.000000110 -0.000000111 35 1 -0.000000014 0.000000687 0.000000220 36 1 -0.000000050 -0.000000059 -0.000000078 37 1 -0.000000044 -0.000000614 -0.000000242 38 1 -0.000000151 -0.000001200 -0.000000498 39 1 -0.000000488 -0.000001110 -0.000000796 40 1 -0.000000402 -0.000000510 -0.000000540 41 1 -0.000000115 0.000000226 -0.000000062 42 1 0.000000070 0.000001116 0.000000412 43 1 0.000000268 0.000001254 0.000000639 44 1 0.000000437 0.000000366 0.000000495 45 1 0.000000338 -0.000000013 0.000000349 46 1 -0.000000491 0.000000476 -0.000000323 47 1 -0.000000478 0.000000815 -0.000000207 48 1 -0.000000371 0.000000875 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000529 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 0.000000034 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= -6.82D-12 DEPred=-8.43D-12 R= 8.09D-01 Trust test= 8.09D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.20602296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090511D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A25 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 -0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A79 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 0.00000 0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82965 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D11 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D12 -3.11344 0.00000 0.00000 -0.00000 -0.00000 -3.11344 D13 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D14 -1.56089 0.00000 0.00000 0.00001 0.00001 -1.56088 D15 2.57597 0.00000 0.00000 0.00001 0.00001 2.57598 D16 0.53707 0.00000 0.00000 0.00001 0.00001 0.53708 D17 1.54683 0.00000 0.00000 0.00001 0.00001 1.54685 D18 -0.59949 0.00000 0.00000 0.00001 0.00001 -0.59947 D19 -2.63839 0.00000 0.00000 0.00001 0.00001 -2.63838 D20 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D21 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D27 -3.12399 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01381 0.00000 0.00000 0.00000 0.00000 0.01381 D29 3.14128 0.00000 0.00000 -0.00000 -0.00000 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D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.759920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978178 6.697037 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111879 11.211064 5.092799 6 7 0 2.119619 10.938332 5.949378 7 7 0 2.690762 12.639403 4.570851 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765260 4.201920 11.975031 10 6 0 3.039179 11.819610 5.596136 11 6 0 1.470169 12.222805 4.280612 12 6 0 -0.110306 10.438749 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277738 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981017 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391302 24 6 0 2.266337 5.347874 9.013790 25 6 0 1.326199 5.922783 8.172837 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993492 11.875799 6.102691 33 1 0 0.819216 12.621154 3.514925 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069886 8.959579 37 1 0 -1.020134 6.779518 10.485426 38 1 0 0.631343 5.743162 11.980533 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255087 10.114674 6.144217 46 1 0 -0.485814 6.497249 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889965 5.610907 2.849373 0.000000 6 N 5.931013 5.191587 6.206952 3.088517 1.350426 7 N 7.631357 5.337287 5.675145 4.507064 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380979 9 N 9.349677 12.700827 13.150264 9.016920 10.175148 10 C 7.212570 5.853090 6.192066 4.070752 2.082825 11 C 6.597612 4.029092 5.272001 3.817863 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715820 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162775 2.933998 4.266032 17 C 1.714858 6.343729 9.527854 4.980218 5.923944 18 C 2.543405 6.357608 8.778618 4.076002 5.343197 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753337 6.055173 21 C 4.699786 8.733148 10.833269 6.075905 7.048708 22 C 6.074299 9.959004 11.629707 6.963136 7.959514 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997375 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020601 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687194 32 H 7.998007 6.928161 6.837456 4.794720 3.124972 33 H 6.782690 3.424323 5.081055 4.308438 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115882 36 H 2.449028 7.254361 10.607632 6.044065 6.847545 37 H 4.424022 8.743927 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807369 39 H 7.122506 9.756661 9.743995 5.799736 7.475683 40 H 4.925971 7.377596 7.958791 3.626014 5.627408 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371087 2.555354 4.509793 5.768627 5.449572 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494989 3.844205 6.773015 2.723601 2.043562 46 H 4.209503 4.652275 5.472444 2.627842 5.186466 47 H 3.464356 4.390144 6.573534 3.944378 5.962190 48 H 4.611214 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438600 0.000000 9 N 9.186723 11.276858 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420372 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172544 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028380 8.039322 2.306679 7.760710 7.344409 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252530 10.400546 6.487083 1.163107 9.112914 20 C 5.632513 7.872638 2.462875 5.393382 6.856318 21 C 6.543048 8.796587 3.732600 4.832374 7.721781 22 C 7.268861 9.520635 4.877819 3.510173 8.339919 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376941 8.549049 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659298 26 C 4.030771 4.384340 4.428572 11.349542 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494144 5.080837 6.533951 12.828817 5.644491 29 C 6.186642 5.536349 7.209795 13.920857 6.317569 30 C 5.925634 5.438106 6.691542 13.794184 6.220031 31 C 4.916581 4.881694 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359920 9.665655 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040934 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897805 8.927705 3.350617 7.717064 8.197399 37 H 6.908656 9.115437 4.073364 5.635861 8.110839 38 H 8.098123 10.329702 5.836084 3.492406 9.136817 39 H 6.639100 8.699366 4.891984 3.494772 7.502405 40 H 5.135333 7.229764 2.524957 5.648040 6.229131 41 H 4.196344 4.568178 4.926723 10.706383 4.597906 42 H 7.135017 6.263846 8.282895 14.922185 7.144160 43 H 6.722189 6.106764 7.453148 14.707888 6.988175 44 H 3.261297 3.957245 4.088087 10.981600 4.117854 45 H 2.521033 4.186617 2.766221 9.226171 3.749585 46 H 5.645384 6.978074 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470235 10.544965 7.750375 48 H 6.088566 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798764 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789390 4.818323 3.915602 4.672958 18 C 6.677298 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973216 8.930555 8.920799 9.263588 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381609 6.411714 6.529585 6.146628 6.769434 22 C 9.262770 7.492126 7.596451 7.344968 7.885375 23 C 9.267949 7.684051 7.631081 7.543968 7.934403 24 C 8.384600 6.840143 6.599867 6.599408 6.872793 25 C 7.406782 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744892 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714873 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400226 2.662676 1.923720 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131223 5.747421 5.877625 4.951777 5.672066 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098425 8.352970 8.558067 8.275876 8.864000 39 H 8.636424 7.297508 6.941220 7.075226 7.214662 40 H 6.860249 5.154841 4.628400 4.613567 4.790858 41 H 4.034894 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176641 6.058326 43 H 5.021262 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084847 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171647 1.093022 48 H 5.881813 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943550 7.060153 8.909888 7.156926 33 H 5.732498 7.626443 7.224898 11.301369 8.089865 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741829 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887903 6.132715 45 H 2.554876 3.925597 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395246 9.434631 5.581538 48 H 3.436327 5.707075 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992479 10.722788 9.478704 8.418511 29 C 10.848530 11.856186 11.712666 10.522977 9.381382 30 C 10.332892 11.440590 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930559 8.381539 8.115123 7.353324 6.843856 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308096 6.150823 4.920396 47 H 6.779220 7.935565 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635147 5.625554 6.449299 7.212616 7.220848 33 H 3.166486 3.691051 4.104799 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219312 37 H 8.341468 9.146004 10.516519 11.167022 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598634 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653793 4.733133 5.437920 5.221187 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927100 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162705 0.000000 34 H 4.435405 5.026383 4.977355 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859564 8.747119 8.548870 5.221555 5.207273 37 H 9.149668 8.385517 9.278783 5.635463 6.817833 38 H 11.045400 9.135772 10.909107 7.025667 8.942896 39 H 9.444206 7.408385 9.509002 5.021423 8.084454 40 H 7.128756 6.481430 7.589300 2.755659 5.630267 41 H 3.369568 5.286250 4.249557 3.171776 4.523269 42 H 3.390737 7.995269 4.866333 6.933455 6.065734 43 H 2.136404 8.009653 4.124306 6.557336 4.578000 44 H 2.810310 5.155506 2.679643 3.643637 2.559923 45 H 4.108170 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649828 3.062937 47 H 4.427273 8.598617 6.839957 3.879415 2.513093 48 H 3.063718 7.888858 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763456 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095784 12.250113 13.924518 11.573565 9.489880 43 H 9.732363 11.175771 13.144311 11.547104 9.237933 44 H 6.033370 7.108807 9.063428 8.307985 6.114535 45 H 4.831140 5.527627 7.345642 6.680155 4.606835 46 H 5.808380 6.877569 8.454211 6.377355 4.041421 47 H 5.372538 6.965280 8.864655 7.544054 5.156758 48 H 6.703193 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392311 6.055865 4.767123 4.408843 47 H 4.896413 6.871724 5.983256 4.908319 4.823645 48 H 3.556902 5.129989 4.541115 4.415242 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190067555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3087 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1330 708. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000031 0.000000381 0.000000116 2 9 0.000000316 0.000000896 0.000000539 3 9 -0.000000133 0.000000592 0.000000028 4 8 -0.000000079 0.000000013 0.000000000 5 7 0.000000522 -0.000000007 0.000000571 6 7 0.000000423 -0.000000427 0.000000202 7 7 0.000000764 -0.000000204 0.000000565 8 7 -0.000000113 -0.000000062 -0.000000071 9 7 -0.000000450 -0.000001791 -0.000000960 10 6 0.000000596 -0.000000583 0.000000555 11 6 0.000000493 -0.000000169 0.000000506 12 6 0.000000402 0.000000218 0.000000359 13 6 0.000000073 0.000000287 0.000000147 14 6 -0.000000057 0.000000486 0.000000028 15 6 -0.000000408 0.000000690 -0.000000179 16 6 -0.000000170 0.000000313 0.000000013 17 6 -0.000000024 0.000000013 -0.000000113 18 6 -0.000000131 -0.000000220 -0.000000190 19 6 -0.000000263 -0.000001600 -0.000000712 20 6 -0.000000226 -0.000000513 -0.000000427 21 6 -0.000000154 -0.000000747 -0.000000418 22 6 -0.000000338 -0.000001009 -0.000000463 23 6 -0.000000351 -0.000001174 -0.000000714 24 6 -0.000000373 -0.000000971 -0.000000778 25 6 -0.000000406 -0.000000604 -0.000000510 26 6 0.000000053 0.000000534 0.000000149 27 6 -0.000000059 0.000000459 0.000000100 28 6 -0.000000065 0.000000691 0.000000145 29 6 0.000000088 0.000000950 0.000000340 30 6 0.000000156 0.000001040 0.000000517 31 6 0.000000153 0.000000822 0.000000398 32 1 0.000000685 -0.000000783 0.000000414 33 1 0.000000672 0.000000275 0.000000702 34 1 -0.000000127 -0.000000055 -0.000000138 35 1 0.000000034 0.000000728 0.000000219 36 1 -0.000000103 -0.000000046 -0.000000105 37 1 -0.000000042 -0.000000678 -0.000000228 38 1 -0.000000155 -0.000001240 -0.000000495 39 1 -0.000000462 -0.000001082 -0.000000781 40 1 -0.000000359 -0.000000514 -0.000000487 41 1 -0.000000160 0.000000252 -0.000000061 42 1 0.000000071 0.000001131 0.000000391 43 1 0.000000267 0.000001268 0.000000621 44 1 0.000000444 0.000000336 0.000000553 45 1 0.000000329 -0.000000012 0.000000288 46 1 -0.000000461 0.000000478 -0.000000308 47 1 -0.000000469 0.000000798 -0.000000221 48 1 -0.000000372 0.000000845 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000037 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= -1.41D-11 DEPred=-8.76D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.69932805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 -0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 -0.00000 -0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 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D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.062571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965205 7.978176 6.697038 2 9 0 -1.998397 10.815041 2.790373 3 9 0 2.386528 9.352715 -0.045699 4 8 0 1.084103 8.429512 4.475447 5 7 0 1.111887 11.211060 5.092799 6 7 0 2.119619 10.938329 5.949387 7 7 0 2.690785 12.639380 4.570846 8 7 0 -0.488455 7.380330 6.491854 9 7 0 3.765267 4.201933 11.975033 10 6 0 3.039188 11.819596 5.596143 11 6 0 1.470192 12.222788 4.280602 12 6 0 -0.110302 10.438752 5.112233 13 6 0 -0.053785 9.196369 4.180117 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367112 7.117284 3.454780 16 6 0 -1.474116 7.894582 5.808755 17 6 0 -2.183384 7.277734 8.053089 18 6 0 -0.863485 7.031232 7.771736 19 6 0 2.981022 4.684203 11.264262 20 6 0 0.124249 6.435525 8.682217 21 6 0 -0.110098 6.365444 10.063853 22 6 0 0.820319 5.789929 10.913492 23 6 0 2.016642 5.276179 10.391303 24 6 0 2.266357 5.347918 9.013796 25 6 0 1.326217 5.922824 8.172843 26 6 0 0.068952 9.647073 2.728421 27 6 0 1.185568 9.288432 1.971341 28 6 0 1.298751 9.714392 0.656567 29 6 0 0.333099 10.497237 0.042739 30 6 0 -0.785518 10.862266 0.785313 31 6 0 -0.896476 10.436321 2.099191 32 1 0 3.993498 11.875783 6.102704 33 1 0 0.819247 12.621135 3.514906 34 1 0 0.904848 7.986691 5.328332 35 1 0 -2.211280 8.976495 4.142139 36 1 0 -2.733582 7.069879 8.959577 37 1 0 -1.020168 6.779449 10.485420 38 1 0 0.631312 5.743100 11.980526 39 1 0 3.191627 4.950955 8.610016 40 1 0 1.514975 5.971763 7.106333 41 1 0 1.959744 8.677229 2.417916 42 1 0 0.455422 10.811352 -0.987688 43 1 0 -1.573383 11.472715 0.357953 44 1 0 -0.940692 11.088953 4.832312 45 1 0 -0.255087 10.114679 6.144215 46 1 0 -0.485824 6.497254 3.634456 47 1 0 -2.261078 6.515259 3.636682 48 1 0 -1.369400 7.424944 2.406282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923876 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640697 4.246414 4.794724 0.000000 5 N 5.444979 3.889969 5.610910 2.849369 0.000000 6 N 5.931014 5.191591 6.206969 3.088520 1.350426 7 N 7.631366 5.337296 5.675141 4.507052 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380974 9 N 9.349679 12.700826 13.150265 9.016920 10.175138 10 C 7.212573 5.853096 6.192080 4.070748 2.082825 11 C 6.597624 4.029099 5.271990 3.817849 1.345972 12 C 4.088584 3.016210 5.832487 2.422632 1.445885 13 C 4.036738 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715814 3.809640 5.598243 2.961783 5.058413 16 C 1.737637 4.232561 7.162776 2.933998 4.266031 17 C 1.714858 6.343732 9.527855 4.980220 5.923950 18 C 2.543405 6.357611 8.778620 4.076004 5.343197 19 C 8.189470 11.583980 12.250047 7.982083 9.174993 20 C 3.983144 7.641964 9.476519 4.753337 6.055170 21 C 4.699785 8.733160 10.833281 6.075918 7.048732 22 C 6.074298 9.959015 11.629718 6.963146 7.959532 23 C 6.765145 10.226127 11.210976 6.768345 8.007218 24 C 6.297211 9.317111 9.905922 5.611645 7.147269 25 C 4.981845 7.997364 8.968436 4.473572 6.123565 26 C 5.266996 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685626 29 C 7.842460 3.617508 2.352515 4.948575 5.159376 30 C 6.929467 2.343837 3.609875 4.799048 4.719771 31 C 5.609128 1.354765 4.068523 3.687353 3.687198 32 H 7.998008 6.928168 6.837477 4.794719 3.124972 33 H 6.782707 3.424331 5.081029 4.308421 2.136281 34 H 4.104965 4.782220 5.739479 0.977567 3.239582 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254365 10.607632 6.044067 6.847553 37 H 4.424020 8.743951 11.363615 6.578027 7.298300 38 H 6.770948 10.821223 12.678336 7.984237 8.807401 39 H 7.122509 9.756643 9.743976 5.799713 7.475630 40 H 4.925975 7.377576 7.958769 3.625981 5.627347 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875956 4.504996 2.596948 5.992850 6.128869 43 H 7.371090 2.555355 4.509793 5.768628 5.449578 44 H 4.153648 2.315876 6.154665 3.361514 2.072642 45 H 3.494996 3.844202 6.773017 2.723602 2.043562 46 H 4.209498 4.652272 5.472440 2.627843 5.186464 47 H 3.464347 4.390143 6.573533 3.944379 5.962190 48 H 4.611209 3.469282 4.882162 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444735 6.438590 0.000000 9 N 9.186707 11.276835 7.632929 0.000000 10 C 1.321749 1.358184 5.740526 9.962239 0.000000 11 C 2.203732 1.321983 5.672330 11.349262 2.086855 12 C 2.433712 3.603047 3.376433 10.050670 3.472778 13 C 3.299761 4.420368 2.971711 10.014503 4.295687 14 C 4.610607 5.902653 2.477978 10.052249 5.731834 15 C 5.742886 6.943031 3.172547 10.365100 6.790630 16 C 4.711592 6.433655 1.304840 8.894368 5.985052 17 C 6.028379 8.039327 2.306679 7.760711 7.344409 18 C 5.242640 7.370879 1.378628 6.862796 6.549236 19 C 8.252515 10.400524 6.487084 1.163107 9.112891 20 C 5.632504 7.872629 2.462875 5.393383 6.856307 21 C 6.543068 8.796610 3.732603 4.832374 7.721801 22 C 7.268875 9.520651 4.877822 3.510173 8.339932 23 C 7.197303 9.410044 5.090056 2.592275 8.176519 24 C 6.376898 8.548998 4.252044 3.511258 7.359364 25 C 5.543333 7.742645 2.871077 4.833950 6.659247 26 C 4.030781 4.384340 4.428572 11.349543 4.665403 27 C 4.406751 4.500217 5.184423 11.515258 4.793942 28 C 5.494160 5.080836 6.533952 12.828818 5.644504 29 C 6.186656 5.536354 7.209795 13.920857 6.317583 30 C 5.925645 5.438114 6.691542 13.794184 6.220044 31 C 4.916589 4.881700 5.366661 12.575043 5.443490 32 H 2.100892 2.150984 6.359908 9.665625 1.081882 33 H 3.232569 2.148952 6.167523 12.293727 3.146768 34 H 3.251698 5.040920 1.913831 8.166089 4.395258 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897805 8.927713 3.350617 7.717067 8.197400 37 H 6.908700 9.115489 4.073370 5.635860 8.110886 38 H 8.098154 10.329737 5.836088 3.492406 9.136849 39 H 6.639035 8.699288 4.891981 3.494773 7.502326 40 H 5.135260 7.229684 2.524951 5.648040 6.229049 41 H 4.196358 4.568169 4.926723 10.706384 4.597912 42 H 7.135032 6.263851 8.282896 14.922186 7.144175 43 H 6.722199 6.106775 7.453148 14.707888 6.988188 44 H 3.261296 3.957248 4.088090 10.981601 4.117854 45 H 2.521029 4.186617 2.766221 9.226172 3.749583 46 H 5.645386 6.978064 2.990745 9.638750 6.678417 47 H 6.640982 7.930855 3.470237 10.544970 7.750373 48 H 6.088572 6.954191 4.179707 11.327559 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389957 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899021 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213448 4.789399 4.818327 3.915602 4.672953 18 C 6.677298 4.387646 4.271202 3.671005 4.347086 19 C 10.386741 8.973215 8.930555 8.920801 9.263594 20 C 7.394470 5.368951 5.284209 4.933882 5.478599 21 C 8.381634 6.411738 6.529599 6.146632 6.769431 22 C 9.262788 7.492144 7.596463 7.344972 7.885373 23 C 9.267937 7.684052 7.631082 7.543970 7.934408 24 C 8.384560 6.840124 6.599856 6.599406 6.872803 25 C 7.406741 5.641324 5.344378 5.237344 5.562453 26 C 3.317687 2.518222 1.524997 2.537945 2.998285 27 C 3.744882 3.587160 2.534396 3.622873 3.664785 28 C 4.410791 4.728963 3.809607 4.770380 4.656371 29 C 4.714869 5.089184 4.354289 5.125956 5.094784 30 C 4.376790 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635528 7.641398 33 H 1.081064 2.859774 3.596347 4.874731 5.922513 34 H 4.400212 2.662674 1.923720 2.474488 3.070483 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131235 5.747431 5.877628 4.951776 5.672061 37 H 8.621577 6.564259 6.821455 6.313060 7.047297 38 H 10.098460 8.352999 8.558085 8.275881 8.863996 39 H 8.636360 7.297475 6.941199 7.075222 7.214675 40 H 6.860180 5.154799 4.628373 4.613562 4.790875 41 H 4.034879 3.827192 2.725648 3.862784 3.817917 42 H 5.547683 6.137418 5.438167 6.176641 6.058324 43 H 5.021268 5.080635 4.701048 5.099615 5.348145 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084837 4.226139 2.787405 2.170060 1.092424 47 H 6.849298 4.711357 3.515084 2.171648 1.093022 48 H 5.881807 4.241525 2.831126 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028854 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452409 2.424850 23 C 6.327810 5.207081 4.270536 1.429168 2.801109 24 C 5.545172 4.944426 3.764594 2.452725 2.425172 25 C 4.161563 3.763964 2.486815 3.718795 1.402515 26 C 3.865325 6.248109 5.757351 10.294213 6.764967 27 C 4.872626 7.237431 6.552721 10.525254 7.368944 28 C 6.127442 8.530599 7.905710 11.859850 8.748799 29 C 6.579269 8.992419 8.554671 12.912221 9.548911 30 C 5.875056 8.223349 7.968250 12.734350 9.098616 31 C 4.533759 6.861611 6.616154 11.494364 7.770745 32 H 6.769872 7.943546 7.060143 8.909860 7.156911 33 H 5.732500 7.626456 7.224902 11.301357 8.089864 34 H 2.428735 4.179006 3.163878 7.102971 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741823 2.729839 4.583250 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408139 39 H 6.187177 5.883435 4.634026 2.675917 3.408514 40 H 3.783597 4.034820 2.687435 4.592982 2.152348 41 H 4.888938 7.132971 6.272425 9.759360 6.901865 42 H 7.643448 10.059096 9.631009 13.929497 10.619068 43 H 6.521052 8.785504 8.671499 13.629896 9.876669 44 H 3.382601 5.142284 5.011116 9.887905 6.132721 45 H 2.554877 3.925607 3.539297 8.134947 4.485703 46 H 2.767097 4.797414 4.188657 8.574387 5.084869 47 H 2.690676 4.482416 4.395243 9.434636 5.581537 48 H 3.436327 5.707072 5.403615 10.242150 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038016 9.079510 9.034267 7.925734 6.715093 27 C 8.701228 9.609110 9.364007 8.141986 7.057318 28 C 10.084510 10.992490 10.722789 9.478694 8.418501 29 C 10.848542 11.856197 11.712667 10.522968 9.381372 30 C 10.332904 11.440600 11.459997 10.364840 9.134173 31 C 8.979213 10.110799 10.191784 9.149160 7.886779 32 H 7.930576 8.381549 8.115098 7.353264 6.843799 33 H 9.104178 10.069978 10.132471 9.232096 8.174397 34 H 5.107222 6.002243 5.849499 4.732808 3.539540 35 H 6.804355 8.074405 8.403555 7.546446 6.171335 36 H 2.932290 4.252796 5.275589 5.288429 4.291463 37 H 1.085056 2.133023 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251603 9.044866 8.668638 7.394860 6.411497 42 H 11.925706 12.922304 12.749784 11.539423 10.419756 43 H 11.064805 12.224699 12.326940 11.277427 10.014064 44 H 7.097214 8.256002 8.569514 7.792911 6.556441 45 H 5.425988 6.527325 6.827123 6.108534 4.918080 46 H 6.441715 7.429044 7.308102 6.150835 4.920409 47 H 6.779209 7.935557 8.090681 7.125567 5.813469 48 H 7.832418 8.935366 8.935493 7.822532 6.540332 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635157 5.625568 6.449317 7.212634 7.220863 33 H 3.166472 3.691028 4.104776 4.099174 3.622095 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302289 8.313673 9.601726 10.033011 9.219314 37 H 8.341491 9.146027 10.516541 11.167044 10.526943 38 H 10.057768 10.632985 12.018681 12.853074 12.391370 39 H 8.148483 8.179852 9.462064 10.598616 10.582403 40 H 5.896185 6.121841 7.460128 8.471783 8.316524 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324160 3.653790 4.733129 5.437916 5.221184 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481668 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026375 4.977340 0.000000 35 H 2.834332 7.123831 4.781309 3.478077 0.000000 36 H 7.859566 8.747116 8.548887 5.221556 5.207273 37 H 9.149691 8.385562 9.278836 5.635483 6.817842 38 H 11.045417 9.135802 10.909143 7.025681 8.942901 39 H 9.444187 7.408296 9.508942 5.021404 8.084448 40 H 7.128734 6.481342 7.589238 2.755626 5.630261 41 H 3.369568 5.286262 4.249531 3.171778 4.523268 42 H 3.390737 7.995290 4.866317 6.933456 6.065734 43 H 2.136404 8.009669 4.124306 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643636 2.559925 45 H 4.108169 4.599314 3.788110 2.557234 3.021666 46 H 4.247579 7.421937 6.262541 2.649832 3.062936 47 H 4.427273 8.598616 6.839952 3.879417 2.513095 48 H 3.063716 7.888864 5.746270 3.745148 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312647 0.000000 38 H 4.712642 2.456979 0.000000 39 H 6.302392 4.959813 4.306164 0.000000 40 H 4.763466 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807160 10.090458 7.331081 5.431263 42 H 11.095785 12.250135 13.924535 11.573547 9.489860 43 H 9.732366 11.175794 13.144328 11.547086 9.237914 44 H 6.033384 7.108852 9.063460 8.307956 6.114500 45 H 4.831150 5.527673 7.345675 6.680124 4.606794 46 H 5.808376 6.877563 8.454208 6.377373 4.041443 47 H 5.372529 6.965261 8.864642 7.544076 5.156785 48 H 6.703188 8.112403 9.924595 8.087638 5.702791 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087938 1.772104 0.000000 46 H 3.494719 6.392308 6.055862 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908322 4.823644 48 H 3.556902 5.129987 4.541113 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190906829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000407 0.000000047 2 9 0.000000238 0.000000920 0.000000537 3 9 -0.000000167 0.000000605 0.000000042 4 8 -0.000000056 0.000000059 -0.000000126 5 7 0.000000419 -0.000000160 0.000000272 6 7 0.000000545 -0.000000407 0.000000480 7 7 0.000000655 -0.000000368 0.000000649 8 7 -0.000000214 0.000000002 -0.000000246 9 7 -0.000000475 -0.000001776 -0.000000985 10 6 0.000000643 -0.000000459 0.000000307 11 6 0.000000781 0.000000193 0.000000699 12 6 0.000000252 0.000000055 0.000000373 13 6 0.000000031 0.000000319 0.000000133 14 6 -0.000000130 0.000000534 0.000000093 15 6 -0.000000325 0.000000648 -0.000000132 16 6 0.000000009 0.000000221 -0.000000034 17 6 -0.000000153 -0.000000008 -0.000000046 18 6 -0.000000164 -0.000000148 -0.000000225 19 6 -0.000000396 -0.000001524 -0.000000827 20 6 -0.000000191 -0.000000561 -0.000000273 21 6 -0.000000136 -0.000000722 -0.000000335 22 6 -0.000000133 -0.000001087 -0.000000546 23 6 -0.000000384 -0.000001160 -0.000000684 24 6 -0.000000408 -0.000001003 -0.000000630 25 6 -0.000000287 -0.000000721 -0.000000512 26 6 0.000000057 0.000000540 0.000000292 27 6 -0.000000037 0.000000467 0.000000075 28 6 -0.000000014 0.000000655 0.000000177 29 6 0.000000046 0.000000981 0.000000363 30 6 0.000000204 0.000001038 0.000000426 31 6 0.000000193 0.000000825 0.000000425 32 1 0.000000627 -0.000000805 0.000000375 33 1 0.000000628 0.000000233 0.000000697 34 1 -0.000000087 -0.000000114 -0.000000108 35 1 -0.000000018 0.000000685 0.000000220 36 1 -0.000000050 -0.000000060 -0.000000076 37 1 -0.000000050 -0.000000608 -0.000000239 38 1 -0.000000149 -0.000001197 -0.000000511 39 1 -0.000000502 -0.000001106 -0.000000793 40 1 -0.000000403 -0.000000510 -0.000000548 41 1 -0.000000114 0.000000226 -0.000000064 42 1 0.000000070 0.000001116 0.000000410 43 1 0.000000267 0.000001254 0.000000639 44 1 0.000000436 0.000000366 0.000000491 45 1 0.000000339 -0.000000015 0.000000343 46 1 -0.000000495 0.000000476 -0.000000324 47 1 -0.000000479 0.000000816 -0.000000205 48 1 -0.000000371 0.000000877 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000529 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 0.000000036 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= 2.50D-11 DEPred=-1.06D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.66942405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 -0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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2.09581 A59 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A60 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A61 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A62 2.09953 0.00000 0.00000 0.00000 0.00000 2.09953 A63 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A64 2.08285 -0.00000 0.00000 -0.00000 -0.00000 2.08285 A65 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A66 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A67 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A68 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A69 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A70 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13695 -0.00000 0.00000 0.00000 0.00000 2.13695 A75 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 A76 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A77 2.11992 -0.00000 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3.14031 D85 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D88 0.01547 0.00000 0.00000 0.00000 0.00000 0.01548 D89 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D90 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D91 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13125 0.00000 0.00000 0.00000 0.00000 -3.13125 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D95 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D96 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13322 0.00000 0.00000 -0.00000 -0.00000 -3.13322 D99 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D100 0.00476 0.00000 0.00000 -0.00000 -0.00000 0.00476 D101 -3.12850 0.00000 0.00000 -0.00000 -0.00000 -3.12850 D102 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.068508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978178 6.697037 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386539 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111879 11.211064 5.092799 6 7 0 2.119619 10.938332 5.949377 7 7 0 2.690762 12.639403 4.570851 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765260 4.201920 11.975031 10 6 0 3.039179 11.819610 5.596136 11 6 0 1.470169 12.222805 4.280612 12 6 0 -0.110305 10.438749 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351948 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277738 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981017 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365480 10.063857 22 6 0 0.820335 5.789961 10.913496 23 6 0 2.016639 5.276171 10.391302 24 6 0 2.266337 5.347874 9.013789 25 6 0 1.326199 5.922783 8.172837 26 6 0 0.068955 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971345 28 6 0 1.298759 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993492 11.875799 6.102690 33 1 0 0.819216 12.621155 3.514925 34 1 0 0.904850 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069886 8.959579 37 1 0 -1.020134 6.779518 10.485426 38 1 0 0.631343 5.743162 11.980534 39 1 0 3.191592 4.950880 8.610005 40 1 0 1.514943 5.971695 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255087 10.114674 6.144217 46 1 0 -0.485814 6.497249 3.634456 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424939 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423032 0.000000 4 O 4.640696 4.246414 4.794723 0.000000 5 N 5.444972 3.889965 5.610907 2.849373 0.000000 6 N 5.931013 5.191587 6.206952 3.088517 1.350426 7 N 7.631357 5.337287 5.675145 4.507064 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380979 9 N 9.349678 12.700827 13.150264 9.016921 10.175148 10 C 7.212571 5.853089 6.192066 4.070752 2.082826 11 C 6.597612 4.029092 5.272001 3.817863 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715820 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266032 17 C 1.714858 6.343729 9.527854 4.980218 5.923944 18 C 2.543405 6.357608 8.778618 4.076002 5.343197 19 C 8.189469 11.583980 12.250046 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753337 6.055173 21 C 4.699786 8.733148 10.833269 6.075905 7.048708 22 C 6.074299 9.959004 11.629707 6.963136 7.959514 23 C 6.765144 10.226127 11.210975 6.768345 8.007226 24 C 6.297209 9.317121 9.905932 5.611658 7.147302 25 C 4.981843 7.997374 8.968447 4.473587 6.123600 26 C 5.266993 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159371 30 C 6.929464 2.343837 3.609875 4.799048 4.719766 31 C 5.609125 1.354765 4.068523 3.687353 3.687193 32 H 7.998008 6.928161 6.837456 4.794720 3.124972 33 H 6.782690 3.424323 5.081056 4.308439 2.136281 34 H 4.104965 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115882 36 H 2.449028 7.254361 10.607632 6.044065 6.847545 37 H 4.424022 8.743927 11.363594 6.578004 7.298253 38 H 6.770950 10.821206 12.678318 7.984220 8.807369 39 H 7.122506 9.756661 9.743995 5.799736 7.475684 40 H 4.925971 7.377596 7.958791 3.626014 5.627408 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371087 2.555354 4.509793 5.768627 5.449572 44 H 4.153634 2.315877 6.154668 3.361514 2.072641 45 H 3.494989 3.844205 6.773015 2.723601 2.043562 46 H 4.209503 4.652275 5.472444 2.627842 5.186466 47 H 3.464356 4.390144 6.573534 3.944378 5.962190 48 H 4.611214 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438600 0.000000 9 N 9.186723 11.276859 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962263 0.000000 11 C 2.203732 1.321983 5.672337 11.349278 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172544 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985057 17 C 6.028380 8.039322 2.306679 7.760710 7.344410 18 C 5.242645 7.370882 1.378628 6.862795 6.549242 19 C 8.252530 10.400546 6.487083 1.163107 9.112914 20 C 5.632513 7.872638 2.462875 5.393382 6.856318 21 C 6.543048 8.796587 3.732600 4.832374 7.721781 22 C 7.268861 9.520635 4.877819 3.510173 8.339919 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376941 8.549049 4.252046 3.511258 7.359416 25 C 5.543376 7.742694 2.871080 4.833950 6.659299 26 C 4.030771 4.384340 4.428572 11.349542 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494144 5.080837 6.533951 12.828817 5.644491 29 C 6.186641 5.536350 7.209795 13.920857 6.317569 30 C 5.925634 5.438106 6.691542 13.794184 6.220031 31 C 4.916581 4.881694 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359920 9.665655 1.081882 33 H 3.232569 2.148952 6.167528 12.293741 3.146768 34 H 3.251702 5.040934 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897805 8.927705 3.350617 7.717064 8.197399 37 H 6.908656 9.115437 4.073364 5.635861 8.110839 38 H 8.098123 10.329702 5.836084 3.492406 9.136817 39 H 6.639100 8.699367 4.891984 3.494772 7.502405 40 H 5.135333 7.229764 2.524957 5.648040 6.229131 41 H 4.196344 4.568179 4.926723 10.706383 4.597906 42 H 7.135017 6.263846 8.282895 14.922185 7.144160 43 H 6.722189 6.106764 7.453148 14.707888 6.988175 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766221 9.226172 3.749585 46 H 5.645384 6.978074 2.990741 9.638742 6.678419 47 H 6.640982 7.930859 3.470235 10.544965 7.750375 48 H 6.088566 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789390 4.818323 3.915602 4.672958 18 C 6.677298 4.387641 4.271199 3.671004 4.347086 19 C 10.386755 8.973216 8.930555 8.920799 9.263589 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381609 6.411714 6.529585 6.146628 6.769434 22 C 9.262770 7.492125 7.596451 7.344968 7.885375 23 C 9.267949 7.684051 7.631081 7.543968 7.934403 24 C 8.384600 6.840143 6.599867 6.599408 6.872793 25 C 7.406782 5.641345 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714873 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859774 3.596356 4.874734 5.922522 34 H 4.400226 2.662676 1.923721 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131223 5.747421 5.877625 4.951777 5.672066 37 H 8.621525 6.564217 6.821430 6.313052 7.047304 38 H 10.098425 8.352969 8.558067 8.275876 8.864000 39 H 8.636425 7.297508 6.941220 7.075226 7.214662 40 H 6.860249 5.154841 4.628400 4.613567 4.790858 41 H 4.034894 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176641 6.058325 43 H 5.021262 5.080636 4.701048 5.099615 5.348147 44 H 2.720717 1.091176 2.189482 2.813672 4.225349 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171647 1.093022 48 H 5.881813 4.241524 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402515 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943550 7.060153 8.909889 7.156926 33 H 5.732498 7.626443 7.224898 11.301370 8.089865 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069754 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887903 6.132715 45 H 2.554876 3.925598 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395246 9.434631 5.581538 48 H 3.436327 5.707075 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079499 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992479 10.722788 9.478704 8.418511 29 C 10.848530 11.856186 11.712665 10.522977 9.381382 30 C 10.332892 11.440589 11.459996 10.364850 9.134183 31 C 8.979201 10.110788 10.191783 9.149170 7.886790 32 H 7.930559 8.381539 8.115123 7.353324 6.843856 33 H 9.104151 10.069958 10.132480 9.232133 8.174433 34 H 5.107210 6.002233 5.849499 4.732819 3.539554 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251591 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922293 12.749783 11.539432 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014073 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425962 6.527304 6.827121 6.108552 4.918101 46 H 6.441718 7.429044 7.308096 6.150823 4.920396 47 H 6.779220 7.935565 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635147 5.625554 6.449299 7.212616 7.220848 33 H 3.166486 3.691052 4.104800 4.099191 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219312 37 H 8.341468 9.146004 10.516519 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853057 12.391354 39 H 8.148503 8.179872 9.462083 10.598635 10.582421 40 H 5.896209 6.121866 7.460150 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653793 4.733133 5.437920 5.221187 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481657 0.000000 33 H 3.117915 4.162705 0.000000 34 H 4.435405 5.026383 4.977355 0.000000 35 H 2.834332 7.123832 4.781307 3.478078 0.000000 36 H 7.859564 8.747119 8.548870 5.221555 5.207273 37 H 9.149668 8.385517 9.278783 5.635463 6.817833 38 H 11.045400 9.135772 10.909106 7.025667 8.942896 39 H 9.444206 7.408385 9.509002 5.021423 8.084454 40 H 7.128756 6.481430 7.589301 2.755659 5.630267 41 H 3.369568 5.286250 4.249558 3.171776 4.523269 42 H 3.390737 7.995269 4.866333 6.933455 6.065734 43 H 2.136404 8.009653 4.124306 6.557336 4.578000 44 H 2.810310 5.155506 2.679642 3.643637 2.559923 45 H 4.108170 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649828 3.062937 47 H 4.427273 8.598617 6.839957 3.879415 2.513093 48 H 3.063718 7.888858 5.746280 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712648 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431289 42 H 11.095784 12.250113 13.924518 11.573565 9.489880 43 H 9.732364 11.175771 13.144311 11.547104 9.237933 44 H 6.033370 7.108807 9.063428 8.307985 6.114535 45 H 4.831140 5.527627 7.345642 6.680155 4.606835 46 H 5.808380 6.877569 8.454211 6.377355 4.041421 47 H 5.372538 6.965280 8.864655 7.544055 5.156758 48 H 6.703193 8.112407 9.924597 8.087627 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392311 6.055865 4.767123 4.408843 47 H 4.896413 6.871724 5.983256 4.908319 4.823645 48 H 3.556901 5.129988 4.541115 4.415242 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189950861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2873 883. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000029 0.000000380 0.000000117 2 9 0.000000324 0.000000894 0.000000532 3 9 -0.000000126 0.000000590 0.000000023 4 8 -0.000000092 0.000000011 0.000000014 5 7 0.000000588 -0.000000011 0.000000627 6 7 0.000000355 -0.000000402 0.000000123 7 7 0.000000819 -0.000000146 0.000000540 8 7 -0.000000115 -0.000000052 -0.000000087 9 7 -0.000000379 -0.000001834 -0.000000896 10 6 0.000000593 -0.000000633 0.000000611 11 6 0.000000393 -0.000000246 0.000000511 12 6 0.000000436 0.000000260 0.000000365 13 6 0.000000076 0.000000291 0.000000142 14 6 -0.000000058 0.000000481 0.000000025 15 6 -0.000000413 0.000000692 -0.000000182 16 6 -0.000000165 0.000000313 0.000000022 17 6 -0.000000042 0.000000020 -0.000000109 18 6 -0.000000136 -0.000000217 -0.000000208 19 6 -0.000000621 -0.000001381 -0.000001035 20 6 -0.000000222 -0.000000513 -0.000000438 21 6 -0.000000143 -0.000000765 -0.000000335 22 6 -0.000000134 -0.000001102 -0.000000526 23 6 -0.000000214 -0.000001256 -0.000000597 24 6 -0.000000394 -0.000000993 -0.000000543 25 6 -0.000000334 -0.000000635 -0.000000513 26 6 0.000000060 0.000000530 0.000000132 27 6 -0.000000074 0.000000462 0.000000114 28 6 -0.000000066 0.000000688 0.000000153 29 6 0.000000090 0.000000951 0.000000332 30 6 0.000000146 0.000001043 0.000000530 31 6 0.000000158 0.000000814 0.000000406 32 1 0.000000699 -0.000000774 0.000000415 33 1 0.000000680 0.000000285 0.000000697 34 1 -0.000000125 -0.000000050 -0.000000148 35 1 0.000000038 0.000000726 0.000000220 36 1 -0.000000107 -0.000000048 -0.000000100 37 1 -0.000000060 -0.000000670 -0.000000234 38 1 -0.000000179 -0.000001224 -0.000000541 39 1 -0.000000508 -0.000001057 -0.000000797 40 1 -0.000000369 -0.000000507 -0.000000500 41 1 -0.000000163 0.000000255 -0.000000064 42 1 0.000000072 0.000001132 0.000000387 43 1 0.000000267 0.000001269 0.000000618 44 1 0.000000447 0.000000325 0.000000559 45 1 0.000000327 -0.000000010 0.000000276 46 1 -0.000000461 0.000000479 -0.000000308 47 1 -0.000000467 0.000000796 -0.000000223 48 1 -0.000000372 0.000000841 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000044 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= -3.41D-11 DEPred=-1.07D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.29851602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 -0.00000 -0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 -0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 -0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 -0.00000 -0.00000 1.85710 A3 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A4 2.11108 -0.00000 0.00000 -0.00000 -0.00000 2.11108 A5 2.25833 -0.00000 0.00000 0.00000 0.00000 2.25833 A6 1.78748 0.00000 0.00000 0.00000 0.00000 1.78748 A7 1.78481 -0.00000 0.00000 0.00000 0.00000 1.78481 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A10 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A14 2.20848 -0.00000 0.00000 -0.00000 -0.00000 2.20848 A15 1.96945 -0.00000 0.00000 -0.00000 -0.00000 1.96945 A16 1.89815 0.00000 0.00000 0.00000 0.00000 1.89815 A17 1.85821 0.00000 0.00000 -0.00000 -0.00000 1.85821 A18 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A19 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A20 1.89502 -0.00000 0.00000 -0.00000 -0.00000 1.89502 A21 1.91774 -0.00000 0.00000 -0.00000 -0.00000 1.91774 A22 1.92583 -0.00000 0.00000 0.00000 0.00000 1.92583 A23 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A24 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 -0.00000 0.00000 -0.00000 -0.00000 1.92629 A27 1.94705 -0.00000 0.00000 0.00000 0.00000 1.94705 A28 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A29 1.88422 0.00000 0.00000 -0.00000 -0.00000 1.88422 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A32 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A33 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92451 A34 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A35 1.93100 0.00000 0.00000 0.00000 0.00000 1.93101 A36 1.89634 0.00000 0.00000 -0.00000 -0.00000 1.89634 A37 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A38 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A39 1.98182 -0.00000 0.00000 -0.00000 -0.00000 1.98182 A40 2.14309 0.00000 0.00000 -0.00000 -0.00000 2.14309 A41 2.15797 -0.00000 0.00000 0.00000 0.00000 2.15797 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10575 A44 2.24896 0.00000 0.00000 0.00000 0.00000 2.24896 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 0.00000 0.00000 0.00000 0.00000 2.20490 A48 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A49 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A50 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A51 2.10894 0.00000 0.00000 0.00000 0.00000 2.10894 A52 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A56 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A57 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A58 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A59 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A60 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A61 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A62 2.09953 -0.00000 0.00000 -0.00000 -0.00000 2.09953 A63 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A66 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A67 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A68 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A69 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A70 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06997 -0.00000 0.00000 -0.00000 -0.00000 2.06997 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A75 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 A76 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A77 2.11992 0.00000 0.00000 -0.00000 -0.00000 2.11992 A78 2.08264 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 -0.00000 -0.00000 2.11934 A80 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A81 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A82 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 A83 2.14780 0.00000 0.00000 -0.00000 -0.00000 2.14780 A84 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 A85 3.14231 0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D2 3.11683 -0.00000 0.00000 -0.00000 -0.00000 3.11683 D3 0.00673 0.00000 0.00000 0.00000 0.00000 0.00673 D4 -3.11205 0.00000 0.00000 -0.00000 -0.00000 -3.11205 D5 1.27400 0.00000 0.00000 -0.00000 -0.00000 1.27400 D6 -0.82965 -0.00000 0.00000 -0.00000 -0.00000 -0.82965 D7 -2.92843 0.00000 0.00000 -0.00000 -0.00000 -2.92843 D8 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D9 3.11556 0.00000 0.00000 -0.00000 -0.00000 3.11556 D10 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D11 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D12 -3.11344 -0.00000 0.00000 0.00000 0.00000 -3.11344 D13 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D14 -1.56088 -0.00000 0.00000 -0.00001 -0.00001 -1.56089 D15 2.57598 -0.00000 0.00000 -0.00001 -0.00001 2.57597 D16 0.53708 -0.00000 0.00000 -0.00001 -0.00001 0.53707 D17 1.54685 -0.00000 0.00000 -0.00001 -0.00001 1.54683 D18 -0.59947 -0.00000 0.00000 -0.00002 -0.00002 -0.59949 D19 -2.63838 -0.00000 0.00000 -0.00002 -0.00002 -2.63839 D20 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D21 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12399 D28 0.01381 -0.00000 0.00000 -0.00000 -0.00000 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0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 0.00000 0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.247678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965206 7.978175 6.697038 2 9 0 -1.998397 10.815041 2.790373 3 9 0 2.386527 9.352714 -0.045700 4 8 0 1.084103 8.429511 4.475447 5 7 0 1.111888 11.211059 5.092799 6 7 0 2.119619 10.938327 5.949387 7 7 0 2.690787 12.639378 4.570846 8 7 0 -0.488455 7.380331 6.491854 9 7 0 3.765267 4.201936 11.975033 10 6 0 3.039189 11.819594 5.596144 11 6 0 1.470193 12.222787 4.280602 12 6 0 -0.110302 10.438752 5.112232 13 6 0 -0.053785 9.196369 4.180116 14 6 0 -1.351951 8.342822 4.378005 15 6 0 -1.367113 7.117285 3.454780 16 6 0 -1.474116 7.894583 5.808755 17 6 0 -2.183384 7.277733 8.053089 18 6 0 -0.863485 7.031232 7.771736 19 6 0 2.981023 4.684204 11.264262 20 6 0 0.124249 6.435525 8.682217 21 6 0 -0.110100 6.365442 10.063853 22 6 0 0.820317 5.789926 10.913492 23 6 0 2.016643 5.276180 10.391304 24 6 0 2.266359 5.347922 9.013797 25 6 0 1.326218 5.922827 8.172844 26 6 0 0.068952 9.647073 2.728421 27 6 0 1.185568 9.288432 1.971341 28 6 0 1.298751 9.714391 0.656566 29 6 0 0.333098 10.497237 0.042738 30 6 0 -0.785518 10.862266 0.785313 31 6 0 -0.896477 10.436322 2.099191 32 1 0 3.993499 11.875780 6.102706 33 1 0 0.819250 12.621134 3.514906 34 1 0 0.904847 7.986691 5.328332 35 1 0 -2.211281 8.976496 4.142139 36 1 0 -2.733583 7.069878 8.959576 37 1 0 -1.020171 6.779444 10.485419 38 1 0 0.631310 5.743096 11.980525 39 1 0 3.191630 4.950962 8.610017 40 1 0 1.514978 5.971768 7.106333 41 1 0 1.959744 8.677228 2.417915 42 1 0 0.455421 10.811352 -0.987688 43 1 0 -1.573383 11.472715 0.357953 44 1 0 -0.940691 11.088954 4.832311 45 1 0 -0.255087 10.114680 6.144215 46 1 0 -0.485825 6.497254 3.634455 47 1 0 -2.261079 6.515260 3.636683 48 1 0 -1.369401 7.424945 2.406283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923876 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640697 4.246414 4.794724 0.000000 5 N 5.444980 3.889970 5.610911 2.849369 0.000000 6 N 5.931014 5.191592 6.206970 3.088520 1.350426 7 N 7.631367 5.337297 5.675142 4.507051 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380974 9 N 9.349678 12.700825 13.150265 9.016919 10.175135 10 C 7.212574 5.853097 6.192081 4.070747 2.082825 11 C 6.597625 4.029100 5.271990 3.817848 1.345971 12 C 4.088585 3.016210 5.832487 2.422632 1.445885 13 C 4.036739 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879223 2.439543 3.848144 15 C 3.715814 3.809640 5.598242 2.961783 5.058413 16 C 1.737637 4.232561 7.162775 2.933998 4.266031 17 C 1.714858 6.343733 9.527855 4.980220 5.923950 18 C 2.543405 6.357611 8.778620 4.076004 5.343197 19 C 8.189469 11.583979 12.250046 7.982082 9.174990 20 C 3.983144 7.641964 9.476519 4.753337 6.055169 21 C 4.699785 8.733161 10.833282 6.075918 7.048733 22 C 6.074298 9.959015 11.629718 6.963147 7.959532 23 C 6.765145 10.226127 11.210976 6.768345 8.007217 24 C 6.297211 9.317110 9.905921 5.611644 7.147265 25 C 4.981845 7.997363 8.968436 4.473570 6.123562 26 C 5.266996 2.375272 3.626783 2.359044 3.020604 27 C 6.424788 3.624773 2.348380 2.649261 3.666800 28 C 7.594937 4.078694 1.344339 4.034952 4.685626 29 C 7.842460 3.617508 2.352515 4.948575 5.159376 30 C 6.929467 2.343837 3.609875 4.799048 4.719772 31 C 5.609128 1.354765 4.068523 3.687353 3.687199 32 H 7.998008 6.928169 6.837478 4.794719 3.124972 33 H 6.782708 3.424332 5.081027 4.308420 2.136281 34 H 4.104965 4.782220 5.739479 0.977566 3.239582 35 H 2.844741 2.291908 6.230520 3.357058 4.115881 36 H 2.449027 7.254365 10.607632 6.044067 6.847553 37 H 4.424020 8.743952 11.363616 6.578028 7.298304 38 H 6.770948 10.821223 12.678337 7.984238 8.807403 39 H 7.122509 9.756642 9.743975 5.799711 7.475625 40 H 4.925976 7.377574 7.958767 3.625978 5.627341 41 H 6.561607 4.513961 2.589947 2.249788 3.780762 42 H 8.875956 4.504996 2.596948 5.992850 6.128869 43 H 7.371090 2.555355 4.509793 5.768628 5.449578 44 H 4.153650 2.315876 6.154665 3.361514 2.072642 45 H 3.494997 3.844201 6.773017 2.723602 2.043561 46 H 4.209498 4.652272 5.472440 2.627843 5.186464 47 H 3.464346 4.390143 6.573532 3.944379 5.962190 48 H 4.611208 3.469282 4.882162 3.363075 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444734 6.438589 0.000000 9 N 9.186704 11.276831 7.632929 0.000000 10 C 1.321749 1.358184 5.740525 9.962235 0.000000 11 C 2.203732 1.321983 5.672329 11.349259 2.086855 12 C 2.433712 3.603047 3.376433 10.050669 3.472778 13 C 3.299761 4.420368 2.971711 10.014502 4.295687 14 C 4.610606 5.902653 2.477978 10.052248 5.731834 15 C 5.742886 6.943031 3.172547 10.365100 6.790630 16 C 4.711591 6.433655 1.304840 8.894367 5.985051 17 C 6.028379 8.039328 2.306679 7.760711 7.344409 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252512 10.400521 6.487083 1.163107 9.112888 20 C 5.632503 7.872628 2.462875 5.393382 6.856305 21 C 6.543069 8.796611 3.732603 4.832374 7.721801 22 C 7.268875 9.520651 4.877822 3.510173 8.339932 23 C 7.197301 9.410041 5.090056 2.592275 8.176516 24 C 6.376893 8.548993 4.252044 3.511258 7.359358 25 C 5.543328 7.742641 2.871077 4.833950 6.659242 26 C 4.030781 4.384340 4.428572 11.349542 4.665404 27 C 4.406752 4.500217 5.184423 11.515258 4.793943 28 C 5.494161 5.080837 6.533952 12.828818 5.644505 29 C 6.186657 5.536355 7.209795 13.920857 6.317584 30 C 5.925646 5.438115 6.691542 13.794183 6.220045 31 C 4.916590 4.881701 5.366661 12.575042 5.443490 32 H 2.100893 2.150984 6.359907 9.665620 1.081882 33 H 3.232569 2.148952 6.167522 12.293725 3.146768 34 H 3.251698 5.040919 1.913830 8.166089 4.395257 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897805 8.927713 3.350617 7.717067 8.197400 37 H 6.908703 9.115492 4.073371 5.635860 8.110889 38 H 8.098155 10.329738 5.836088 3.492405 9.136850 39 H 6.639029 8.699280 4.891980 3.494773 7.502318 40 H 5.135253 7.229677 2.524951 5.648039 6.229041 41 H 4.196358 4.568169 4.926723 10.706384 4.597913 42 H 7.135033 6.263853 8.282896 14.922185 7.144176 43 H 6.722200 6.106776 7.453148 14.707888 6.988189 44 H 3.261295 3.957248 4.088090 10.981600 4.117854 45 H 2.521029 4.186617 2.766221 9.226171 3.749583 46 H 5.645386 6.978064 2.990746 9.638750 6.678416 47 H 6.640982 7.930855 3.470237 10.544971 7.750373 48 H 6.088572 6.954191 4.179707 11.327559 6.994557 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389957 1.554204 0.000000 14 C 4.798762 2.544348 1.566186 0.000000 15 C 5.899020 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969500 2.522786 1.504290 2.481298 17 C 7.213448 4.789400 4.818327 3.915602 4.672953 18 C 6.677298 4.387646 4.271202 3.671005 4.347086 19 C 10.386738 8.973214 8.930555 8.920800 9.263594 20 C 7.394469 5.368951 5.284209 4.933882 5.478600 21 C 8.381635 6.411740 6.529600 6.146633 6.769431 22 C 9.262788 7.492146 7.596463 7.344972 7.885374 23 C 9.267935 7.684051 7.631081 7.543970 7.934408 24 C 8.384556 6.840123 6.599855 6.599406 6.872804 25 C 7.406738 5.641322 5.344377 5.237344 5.562454 26 C 3.317687 2.518222 1.524997 2.537944 2.998284 27 C 3.744881 3.587160 2.534395 3.622873 3.664785 28 C 4.410791 4.728963 3.809607 4.770380 4.656371 29 C 4.714870 5.089184 4.354289 5.125956 5.094784 30 C 4.376791 4.399718 3.851667 4.424464 4.635644 31 C 3.681187 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220738 6.635527 7.641397 33 H 1.081064 2.859774 3.596346 4.874731 5.922513 34 H 4.400211 2.662674 1.923720 2.474488 3.070484 35 H 4.910278 2.737405 2.169003 1.093445 2.154471 36 H 8.131236 5.747432 5.877629 4.951776 5.672061 37 H 8.621580 6.564262 6.821457 6.313061 7.047297 38 H 10.098462 8.353001 8.558086 8.275881 8.863996 39 H 8.636354 7.297472 6.941198 7.075222 7.214677 40 H 6.860174 5.154796 4.628371 4.613562 4.790877 41 H 4.034879 3.827192 2.725648 3.862784 3.817917 42 H 5.547684 6.137418 5.438167 6.176641 6.058324 43 H 5.021269 5.080635 4.701048 5.099615 5.348145 44 H 2.720721 1.091175 2.189483 2.813675 4.225350 45 H 3.300570 1.091317 2.177498 2.731682 4.177803 46 H 6.084837 4.226139 2.787405 2.170060 1.092424 47 H 6.849298 4.711357 3.515084 2.171648 1.093022 48 H 5.881807 4.241525 2.831127 2.174970 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433228 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740630 6.611288 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722782 3.028854 2.502931 3.717873 1.403121 22 C 5.979326 4.406552 3.774474 2.452408 2.424850 23 C 6.327810 5.207081 4.270536 1.429167 2.801109 24 C 5.545172 4.944426 3.764594 2.452725 2.425172 25 C 4.161563 3.763964 2.486815 3.718794 1.402515 26 C 3.865325 6.248110 5.757351 10.294212 6.764967 27 C 4.872625 7.237431 6.552721 10.525253 7.368944 28 C 6.127441 8.530599 7.905710 11.859849 8.748799 29 C 6.579269 8.992419 8.554672 12.912220 9.548911 30 C 5.875056 8.223349 7.968250 12.734349 9.098616 31 C 4.533759 6.861612 6.616154 11.494363 7.770745 32 H 6.769871 7.943546 7.060142 8.909856 7.156909 33 H 5.732500 7.626457 7.224902 11.301355 8.089863 34 H 2.428735 4.179006 3.163878 7.102970 3.776770 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607551 2.940499 37 H 4.829160 2.741822 2.729840 4.583249 2.163219 38 H 6.866765 5.069751 4.648399 2.674965 3.408138 39 H 6.187177 5.883436 4.634026 2.675917 3.408514 40 H 3.783597 4.034820 2.687435 4.592981 2.152348 41 H 4.888938 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059096 9.631009 13.929497 10.619068 43 H 6.521052 8.785504 8.671499 13.629896 9.876669 44 H 3.382601 5.142285 5.011116 9.887904 6.132721 45 H 2.554877 3.925607 3.539297 8.134946 4.485703 46 H 2.767097 4.797414 4.188657 8.574388 5.084869 47 H 2.690676 4.482415 4.395243 9.434636 5.581538 48 H 3.436327 5.707071 5.403615 10.242150 6.526660 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790116 2.411722 1.386211 0.000000 26 C 8.038017 9.079511 9.034267 7.925733 6.715092 27 C 8.701228 9.609111 9.364007 8.141985 7.057317 28 C 10.084511 10.992490 10.722789 9.478693 8.418500 29 C 10.848543 11.856198 11.712667 10.522967 9.381371 30 C 10.332905 11.440601 11.459997 10.364839 9.134172 31 C 8.979214 10.110800 10.191784 9.149159 7.886778 32 H 7.930576 8.381549 8.115094 7.353258 6.843793 33 H 9.104179 10.069979 10.132470 9.232093 8.174394 34 H 5.107222 6.002243 5.849499 4.732807 3.539539 35 H 6.804356 8.074406 8.403555 7.546446 6.171335 36 H 2.932289 4.252796 5.275589 5.288430 4.291464 37 H 1.085056 2.133023 3.389822 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158551 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251604 9.044867 8.668638 7.394859 6.411496 42 H 11.925707 12.922304 12.749784 11.539422 10.419756 43 H 11.064806 12.224700 12.326940 11.277426 10.014063 44 H 7.097216 8.256004 8.569513 7.792909 6.556440 45 H 5.425990 6.527326 6.827123 6.108533 4.918078 46 H 6.441715 7.429044 7.308103 6.150837 4.920410 47 H 6.779209 7.935557 8.090681 7.125569 5.813470 48 H 7.832418 8.935366 8.935493 7.822533 6.540333 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635158 5.625569 6.449318 7.212636 7.220864 33 H 3.166472 3.691027 4.104775 4.099174 3.622095 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105754 36 H 7.302289 8.313673 9.601726 10.033011 9.219314 37 H 8.341493 9.146028 10.516542 11.167045 10.526945 38 H 10.057769 10.632986 12.018682 12.853075 12.391371 39 H 8.148481 8.179850 9.462063 10.598614 10.582401 40 H 5.896183 6.121839 7.460126 8.471781 8.316523 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491219 5.717423 6.141687 5.436734 46 H 3.324159 3.653789 4.733128 5.437916 5.221184 47 H 4.007772 4.726861 5.638078 5.958383 5.404077 48 H 2.666550 3.192119 3.927099 4.233654 3.844950 31 32 33 34 35 31 C 0.000000 32 H 6.481669 0.000000 33 H 3.117911 4.162706 0.000000 34 H 4.435404 5.026374 4.977339 0.000000 35 H 2.834332 7.123831 4.781310 3.478077 0.000000 36 H 7.859567 8.747116 8.548889 5.221556 5.207273 37 H 9.149693 8.385565 9.278840 5.635484 6.817843 38 H 11.045418 9.135803 10.909145 7.025682 8.942902 39 H 9.444186 7.408287 9.508937 5.021402 8.084448 40 H 7.128732 6.481334 7.589233 2.755623 5.630261 41 H 3.369568 5.286263 4.249530 3.171778 4.523268 42 H 3.390737 7.995292 4.866316 6.933456 6.065734 43 H 2.136404 8.009670 4.124307 6.557336 4.578000 44 H 2.810308 5.155505 2.679650 3.643636 2.559925 45 H 4.108169 4.599314 3.788110 2.557234 3.021665 46 H 4.247579 7.421937 6.262541 2.649832 3.062936 47 H 4.427273 8.598616 6.839952 3.879417 2.513095 48 H 3.063716 7.888864 5.746270 3.745149 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312646 0.000000 38 H 4.712641 2.456979 0.000000 39 H 6.302392 4.959813 4.306164 0.000000 40 H 4.763467 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807161 10.090460 7.331079 5.431261 42 H 11.095785 12.250137 13.924536 11.573545 9.489858 43 H 9.732366 11.175795 13.144329 11.547085 9.237912 44 H 6.033386 7.108855 9.063462 8.307953 6.114497 45 H 4.831151 5.527676 7.345677 6.680122 4.606790 46 H 5.808376 6.877562 8.454208 6.377374 4.041446 47 H 5.372528 6.965259 8.864641 7.544078 5.156788 48 H 6.703188 8.112403 9.924595 8.087640 5.702792 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566952 7.200987 6.087937 1.772104 0.000000 46 H 3.494719 6.392307 6.055862 4.767124 4.408843 47 H 4.896411 6.871723 5.983256 4.908322 4.823644 48 H 3.556902 5.129987 4.541113 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191392852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2142 328. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2419 2240. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000042 0.000000408 0.000000041 2 9 0.000000231 0.000000922 0.000000538 3 9 -0.000000171 0.000000607 0.000000045 4 8 -0.000000053 0.000000058 -0.000000129 5 7 0.000000401 -0.000000151 0.000000238 6 7 0.000000579 -0.000000425 0.000000532 7 7 0.000000614 -0.000000399 0.000000652 8 7 -0.000000215 0.000000001 -0.000000245 9 7 -0.000000486 -0.000001770 -0.000000996 10 6 0.000000644 -0.000000437 0.000000279 11 6 0.000000831 0.000000244 0.000000695 12 6 0.000000228 0.000000028 0.000000373 13 6 0.000000029 0.000000313 0.000000132 14 6 -0.000000130 0.000000536 0.000000102 15 6 -0.000000323 0.000000648 -0.000000130 16 6 -0.000000002 0.000000225 -0.000000045 17 6 -0.000000148 -0.000000009 -0.000000049 18 6 -0.000000165 -0.000000157 -0.000000198 19 6 -0.000000279 -0.000001596 -0.000000721 20 6 -0.000000201 -0.000000556 -0.000000276 21 6 -0.000000158 -0.000000707 -0.000000343 22 6 -0.000000220 -0.000001045 -0.000000525 23 6 -0.000000392 -0.000001157 -0.000000688 24 6 -0.000000406 -0.000000991 -0.000000732 25 6 -0.000000296 -0.000000717 -0.000000534 26 6 0.000000057 0.000000540 0.000000302 27 6 -0.000000028 0.000000465 0.000000066 28 6 -0.000000016 0.000000657 0.000000173 29 6 0.000000045 0.000000981 0.000000367 30 6 0.000000211 0.000001036 0.000000419 31 6 0.000000190 0.000000833 0.000000416 32 1 0.000000616 -0.000000808 0.000000373 33 1 0.000000631 0.000000225 0.000000706 34 1 -0.000000086 -0.000000115 -0.000000107 35 1 -0.000000018 0.000000684 0.000000219 36 1 -0.000000044 -0.000000061 -0.000000076 37 1 -0.000000043 -0.000000608 -0.000000244 38 1 -0.000000149 -0.000001198 -0.000000494 39 1 -0.000000487 -0.000001115 -0.000000797 40 1 -0.000000406 -0.000000510 -0.000000544 41 1 -0.000000111 0.000000224 -0.000000063 42 1 0.000000070 0.000001115 0.000000414 43 1 0.000000268 0.000001253 0.000000641 44 1 0.000000436 0.000000371 0.000000488 45 1 0.000000339 -0.000000014 0.000000355 46 1 -0.000000495 0.000000476 -0.000000324 47 1 -0.000000479 0.000000817 -0.000000206 48 1 -0.000000371 0.000000878 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000041 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= 5.82D-11 DEPred=-1.25D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.28701967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090510D-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 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 -0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 0.00000 0.00000 0.00000 0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 0.00000 0.00000 0.00000 0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.303571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965202 7.978178 6.697037 2 9 0 -1.998397 10.815035 2.790371 3 9 0 2.386540 9.352725 -0.045692 4 8 0 1.084106 8.429512 4.475448 5 7 0 1.111879 11.211064 5.092799 6 7 0 2.119620 10.938332 5.949377 7 7 0 2.690761 12.639404 4.570850 8 7 0 -0.488454 7.380324 6.491851 9 7 0 3.765260 4.201920 11.975031 10 6 0 3.039179 11.819611 5.596136 11 6 0 1.470168 12.222805 4.280612 12 6 0 -0.110305 10.438749 5.112235 13 6 0 -0.053783 9.196367 4.180117 14 6 0 -1.351947 8.342816 4.378002 15 6 0 -1.367103 7.117278 3.454777 16 6 0 -1.474114 7.894577 5.808752 17 6 0 -2.183381 7.277738 8.053090 18 6 0 -0.863483 7.031231 7.771735 19 6 0 2.981017 4.684192 11.264260 20 6 0 0.124250 6.435523 8.682216 21 6 0 -0.110080 6.365481 10.063857 22 6 0 0.820336 5.789962 10.913496 23 6 0 2.016639 5.276171 10.391302 24 6 0 2.266336 5.347873 9.013789 25 6 0 1.326198 5.922782 8.172837 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185575 9.288437 1.971346 28 6 0 1.298760 9.714398 0.656572 29 6 0 0.333106 10.497241 0.042742 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099192 32 1 0 3.993492 11.875800 6.102689 33 1 0 0.819215 12.621155 3.514925 34 1 0 0.904851 7.986688 5.328332 35 1 0 -2.211279 8.976486 4.142134 36 1 0 -2.733578 7.069886 8.959579 37 1 0 -1.020133 6.779520 10.485426 38 1 0 0.631344 5.743164 11.980534 39 1 0 3.191591 4.950878 8.610005 40 1 0 1.514942 5.971693 7.106322 41 1 0 1.959752 8.677235 2.417921 42 1 0 0.455431 10.811357 -0.987684 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940699 11.088945 4.832315 45 1 0 -0.255087 10.114674 6.144217 46 1 0 -0.485814 6.497249 3.634457 47 1 0 -2.261068 6.515252 3.636677 48 1 0 -1.369387 7.424938 2.406280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923871 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794722 0.000000 5 N 5.444972 3.889965 5.610907 2.849373 0.000000 6 N 5.931013 5.191587 6.206951 3.088517 1.350426 7 N 7.631357 5.337287 5.675145 4.507065 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016920 10.175149 10 C 7.212571 5.853089 6.192066 4.070752 2.082825 11 C 6.597612 4.029092 5.272002 3.817864 1.345972 12 C 4.088574 3.016211 5.832486 2.422633 1.445885 13 C 4.036735 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715820 3.809642 5.598244 2.961782 5.058413 16 C 1.737637 4.232560 7.162775 2.933998 4.266032 17 C 1.714858 6.343729 9.527854 4.980218 5.923944 18 C 2.543405 6.357608 8.778618 4.076002 5.343197 19 C 8.189469 11.583980 12.250045 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753337 6.055173 21 C 4.699787 8.733148 10.833269 6.075905 7.048708 22 C 6.074299 9.959004 11.629706 6.963135 7.959514 23 C 6.765144 10.226127 11.210975 6.768345 8.007227 24 C 6.297209 9.317121 9.905932 5.611658 7.147304 25 C 4.981843 7.997375 8.968447 4.473587 6.123601 26 C 5.266993 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666797 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929464 2.343837 3.609875 4.799048 4.719765 31 C 5.609125 1.354765 4.068523 3.687353 3.687193 32 H 7.998008 6.928161 6.837456 4.794721 3.124972 33 H 6.782690 3.424322 5.081057 4.308439 2.136281 34 H 4.104965 4.782221 5.739477 0.977567 3.239589 35 H 2.844741 2.291908 6.230520 3.357059 4.115882 36 H 2.449028 7.254361 10.607632 6.044065 6.847545 37 H 4.424022 8.743927 11.363593 6.578004 7.298252 38 H 6.770950 10.821206 12.678318 7.984220 8.807368 39 H 7.122506 9.756662 9.743996 5.799736 7.475685 40 H 4.925970 7.377597 7.958791 3.626015 5.627410 41 H 6.561607 4.513962 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371087 2.555354 4.509793 5.768627 5.449572 44 H 4.153633 2.315877 6.154668 3.361514 2.072641 45 H 3.494989 3.844206 6.773015 2.723601 2.043562 46 H 4.209503 4.652275 5.472444 2.627842 5.186466 47 H 3.464356 4.390144 6.573534 3.944378 5.962190 48 H 4.611214 3.469284 4.882163 3.363072 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438600 0.000000 9 N 9.186724 11.276860 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962264 0.000000 11 C 2.203732 1.321983 5.672337 11.349279 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299758 4.420373 2.971711 10.014503 4.295687 14 C 4.610608 5.902656 2.477977 10.052247 5.731836 15 C 5.742884 6.943036 3.172544 10.365094 6.790630 16 C 4.711597 6.433659 1.304840 8.894366 5.985057 17 C 6.028381 8.039323 2.306679 7.760710 7.344410 18 C 5.242645 7.370883 1.378628 6.862795 6.549243 19 C 8.252531 10.400547 6.487083 1.163107 9.112915 20 C 5.632513 7.872639 2.462875 5.393382 6.856319 21 C 6.543048 8.796587 3.732599 4.832374 7.721781 22 C 7.268861 9.520635 4.877819 3.510173 8.339919 23 C 7.197317 9.410063 5.090055 2.592275 8.176540 24 C 6.376942 8.549051 4.252046 3.511258 7.359418 25 C 5.543378 7.742696 2.871080 4.833950 6.659300 26 C 4.030771 4.384340 4.428572 11.349542 4.665396 27 C 4.406737 4.500221 5.184423 11.515257 4.793933 28 C 5.494144 5.080837 6.533951 12.828817 5.644490 29 C 6.186641 5.536349 7.209795 13.920857 6.317568 30 C 5.925633 5.438105 6.691542 13.794184 6.220031 31 C 4.916580 4.881693 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359921 9.665657 1.081882 33 H 3.232569 2.148952 6.167528 12.293742 3.146768 34 H 3.251702 5.040934 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897805 8.927705 3.350617 7.717064 8.197399 37 H 6.908655 9.115436 4.073364 5.635861 8.110838 38 H 8.098123 10.329701 5.836084 3.492405 9.136817 39 H 6.639102 8.699369 4.891984 3.494772 7.502408 40 H 5.135335 7.229767 2.524957 5.648040 6.229133 41 H 4.196343 4.568179 4.926723 10.706383 4.597905 42 H 7.135016 6.263846 8.282895 14.922185 7.144159 43 H 6.722188 6.106764 7.453148 14.707888 6.988174 44 H 3.261297 3.957245 4.088087 10.981601 4.117854 45 H 2.521033 4.186617 2.766221 9.226171 3.749585 46 H 5.645384 6.978074 2.990741 9.638742 6.678420 47 H 6.640982 7.930859 3.470235 10.544965 7.750375 48 H 6.088566 6.954194 4.179704 11.327552 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389964 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899027 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969498 2.522786 1.504290 2.481298 17 C 7.213439 4.789390 4.818323 3.915602 4.672958 18 C 6.677298 4.387641 4.271199 3.671004 4.347086 19 C 10.386756 8.973216 8.930555 8.920799 9.263588 20 C 7.394474 5.368948 5.284207 4.933881 5.478598 21 C 8.381608 6.411714 6.529585 6.146628 6.769434 22 C 9.262770 7.492125 7.596451 7.344968 7.885375 23 C 9.267949 7.684051 7.631081 7.543968 7.934403 24 C 8.384602 6.840144 6.599867 6.599408 6.872793 25 C 7.406783 5.641346 5.344391 5.237346 5.562443 26 C 3.317692 2.518222 1.524997 2.537945 2.998286 27 C 3.744893 3.587159 2.534395 3.622874 3.664787 28 C 4.410800 4.728962 3.809607 4.770381 4.656373 29 C 4.714873 5.089184 4.354289 5.125957 5.094786 30 C 4.376789 4.399718 3.851667 4.424464 4.635646 31 C 3.681185 3.113920 2.564734 3.127810 3.615956 32 H 3.131700 4.459515 5.220736 6.635529 7.641397 33 H 1.081064 2.859773 3.596356 4.874734 5.922522 34 H 4.400227 2.662676 1.923721 2.474488 3.070481 35 H 4.910277 2.737407 2.169004 1.093445 2.154471 36 H 8.131223 5.747421 5.877625 4.951777 5.672066 37 H 8.621524 6.564216 6.821430 6.313052 7.047304 38 H 10.098424 8.352969 8.558067 8.275876 8.864000 39 H 8.636427 7.297509 6.941220 7.075227 7.214662 40 H 6.860251 5.154842 4.628401 4.613567 4.790858 41 H 4.034895 3.827191 2.725648 3.862785 3.817918 42 H 5.547686 6.137418 5.438167 6.176641 6.058325 43 H 5.021262 5.080636 4.701048 5.099615 5.348147 44 H 2.720716 1.091176 2.189482 2.813672 4.225348 45 H 3.300568 1.091317 2.177498 2.731684 4.177804 46 H 6.084848 4.226139 2.787406 2.170061 1.092424 47 H 6.849302 4.711356 3.515084 2.171647 1.093022 48 H 5.881813 4.241524 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699693 0.000000 20 C 3.597277 2.535801 1.469510 4.230275 0.000000 21 C 4.722779 3.028857 2.502931 3.717873 1.403121 22 C 5.979324 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545172 4.944422 3.764593 2.452725 2.425172 25 C 4.161565 3.763960 2.486814 3.718794 1.402516 26 C 3.865324 6.248107 5.757349 10.294212 6.764966 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554670 12.912220 9.548910 30 C 5.875055 8.223347 7.968248 12.734349 9.098614 31 C 4.533758 6.861608 6.616152 11.494363 7.770744 32 H 6.769878 7.943551 7.060154 8.909890 7.156927 33 H 5.732498 7.626442 7.224898 11.301370 8.089865 34 H 2.428736 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803489 5.702941 36 H 3.492001 1.080575 2.215789 6.607548 2.940498 37 H 4.829155 2.741830 2.729839 4.583250 2.163219 38 H 6.866762 5.069755 4.648399 2.674965 3.408138 39 H 6.187179 5.883431 4.634025 2.675917 3.408514 40 H 3.783599 4.034813 2.687433 4.592982 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785501 8.671497 13.629896 9.876668 44 H 3.382595 5.142270 5.011107 9.887903 6.132715 45 H 2.554877 3.925598 3.539291 8.134946 4.485698 46 H 2.767096 4.797418 4.188656 8.574380 5.084866 47 H 2.690677 4.482424 4.395246 9.434631 5.581538 48 H 3.436327 5.707076 5.403614 10.242144 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038003 9.079498 9.034266 7.925745 6.715105 27 C 8.701215 9.609099 9.364006 8.141996 7.057329 28 C 10.084498 10.992478 10.722788 9.478704 8.418512 29 C 10.848530 11.856186 11.712666 10.522977 9.381382 30 C 10.332891 11.440589 11.459996 10.364850 9.134184 31 C 8.979200 10.110788 10.191783 9.149170 7.886790 32 H 7.930559 8.381540 8.115125 7.353326 6.843858 33 H 9.104151 10.069958 10.132481 9.232134 8.174434 34 H 5.107210 6.002233 5.849499 4.732820 3.539555 35 H 6.804351 8.074402 8.403554 7.546449 6.171338 36 H 2.932296 4.252799 5.275586 5.288422 4.291456 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142937 1.084191 41 H 8.251590 9.044855 8.668637 7.394871 6.411509 42 H 11.925694 12.922292 12.749783 11.539433 10.419766 43 H 11.064792 12.224688 12.326939 11.277436 10.014074 44 H 7.097188 8.255981 8.569511 7.792927 6.556458 45 H 5.425961 6.527303 6.827121 6.108553 4.918101 46 H 6.441718 7.429044 7.308095 6.150823 4.920396 47 H 6.779220 7.935565 8.090677 7.125553 5.813454 48 H 7.832419 8.935365 8.935488 7.822523 6.540323 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635147 5.625553 6.449298 7.212615 7.220847 33 H 3.166486 3.691053 4.104801 4.099192 3.622102 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302286 8.313671 9.601724 10.033010 9.219312 37 H 8.341467 9.146004 10.516518 11.167021 10.526920 38 H 10.057750 10.632967 12.018663 12.853056 12.391353 39 H 8.148503 8.179873 9.462084 10.598635 10.582421 40 H 5.896210 6.121867 7.460151 8.471804 8.316545 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933700 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653793 4.733133 5.437920 5.221187 47 H 4.007772 4.726863 5.638079 5.958384 5.404078 48 H 2.666550 3.192119 3.927099 4.233655 3.844952 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117915 4.162705 0.000000 34 H 4.435405 5.026383 4.977355 0.000000 35 H 2.834332 7.123832 4.781307 3.478079 0.000000 36 H 7.859564 8.747120 8.548870 5.221555 5.207273 37 H 9.149667 8.385517 9.278782 5.635462 6.817833 38 H 11.045400 9.135772 10.909106 7.025667 8.942896 39 H 9.444206 7.408388 9.509004 5.021424 8.084454 40 H 7.128756 6.481432 7.589302 2.755660 5.630267 41 H 3.369568 5.286249 4.249559 3.171776 4.523269 42 H 3.390737 7.995268 4.866333 6.933455 6.065734 43 H 2.136404 8.009652 4.124306 6.557336 4.578000 44 H 2.810310 5.155506 2.679642 3.643637 2.559923 45 H 4.108171 4.599317 3.788106 2.557235 3.021671 46 H 4.247582 7.421938 6.262556 2.649828 3.062937 47 H 4.427273 8.598617 6.839958 3.879415 2.513093 48 H 3.063718 7.888858 5.746281 3.745144 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312664 0.000000 38 H 4.712649 2.456981 0.000000 39 H 6.302382 4.959814 4.306164 0.000000 40 H 4.763455 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807138 10.090441 7.331102 5.431290 42 H 11.095784 12.250113 13.924518 11.573565 9.489881 43 H 9.732363 11.175770 13.144311 11.547104 9.237933 44 H 6.033370 7.108806 9.063428 8.307986 6.114535 45 H 4.831140 5.527626 7.345642 6.680156 4.606836 46 H 5.808380 6.877569 8.454211 6.377355 4.041421 47 H 5.372538 6.965280 8.864655 7.544054 5.156757 48 H 6.703193 8.112407 9.924597 8.087626 5.702777 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494723 6.392311 6.055865 4.767122 4.408843 47 H 4.896413 6.871724 5.983256 4.908319 4.823646 48 H 3.556901 5.129988 4.541115 4.415242 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2189887835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2818 2697. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000008 0.000000367 0.000000142 2 9 0.000000326 0.000000890 0.000000533 3 9 -0.000000127 0.000000591 0.000000028 4 8 -0.000000066 0.000000005 0.000000012 5 7 0.000000443 -0.000000071 0.000000631 6 7 0.000000431 -0.000000446 0.000000189 7 7 0.000000834 -0.000000262 0.000000678 8 7 -0.000000071 -0.000000051 -0.000000135 9 7 -0.000000419 -0.000001808 -0.000000933 10 6 0.000000608 -0.000000469 0.000000457 11 6 0.000000523 -0.000000153 0.000000474 12 6 0.000000413 0.000000239 0.000000352 13 6 0.000000062 0.000000263 0.000000161 14 6 -0.000000056 0.000000477 0.000000037 15 6 -0.000000424 0.000000699 -0.000000179 16 6 -0.000000207 0.000000326 0.000000008 17 6 -0.000000078 0.000000033 -0.000000118 18 6 -0.000000171 -0.000000223 -0.000000158 19 6 -0.000000463 -0.000001479 -0.000000893 20 6 -0.000000210 -0.000000518 -0.000000429 21 6 -0.000000164 -0.000000752 -0.000000360 22 6 -0.000000207 -0.000001066 -0.000000503 23 6 -0.000000266 -0.000001227 -0.000000647 24 6 -0.000000380 -0.000000993 -0.000000615 25 6 -0.000000363 -0.000000616 -0.000000531 26 6 0.000000056 0.000000538 0.000000126 27 6 -0.000000044 0.000000453 0.000000090 28 6 -0.000000078 0.000000702 0.000000142 29 6 0.000000092 0.000000944 0.000000347 30 6 0.000000160 0.000001035 0.000000528 31 6 0.000000124 0.000000841 0.000000386 32 1 0.000000659 -0.000000797 0.000000410 33 1 0.000000643 0.000000289 0.000000683 34 1 -0.000000133 -0.000000051 -0.000000142 35 1 0.000000044 0.000000731 0.000000219 36 1 -0.000000098 -0.000000043 -0.000000113 37 1 -0.000000040 -0.000000664 -0.000000232 38 1 -0.000000164 -0.000001217 -0.000000514 39 1 -0.000000491 -0.000001083 -0.000000796 40 1 -0.000000369 -0.000000524 -0.000000498 41 1 -0.000000163 0.000000253 -0.000000056 42 1 0.000000072 0.000001132 0.000000390 43 1 0.000000267 0.000001267 0.000000620 44 1 0.000000445 0.000000332 0.000000558 45 1 0.000000329 -0.000000014 0.000000292 46 1 -0.000000453 0.000000475 -0.000000306 47 1 -0.000000462 0.000000798 -0.000000225 48 1 -0.000000371 0.000000842 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 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= -4.82D-11 DEPred=-1.30D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.14006579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 0.00000 0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 -0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00000 -3.12850 D102 0.01290 -0.00000 0.00000 0.00000 0.00000 0.01290 D103 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D104 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D105 -0.01053 0.00000 0.00000 -0.00000 -0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 -0.00000 -0.00000 3.12884 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D109 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D110 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D111 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D112 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D116 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.914249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965204 7.978177 6.697037 2 9 0 -1.998397 10.815038 2.790372 3 9 0 2.386533 9.352721 -0.045697 4 8 0 1.084104 8.429511 4.475447 5 7 0 1.111883 11.211060 5.092800 6 7 0 2.119618 10.938329 5.949385 7 7 0 2.690777 12.639387 4.570851 8 7 0 -0.488455 7.380327 6.491852 9 7 0 3.765265 4.201930 11.975032 10 6 0 3.039184 11.819600 5.596144 11 6 0 1.470184 12.222793 4.280607 12 6 0 -0.110304 10.438750 5.112233 13 6 0 -0.053785 9.196368 4.180116 14 6 0 -1.351950 8.342819 4.378003 15 6 0 -1.367108 7.117281 3.454778 16 6 0 -1.474115 7.894580 5.808753 17 6 0 -2.183383 7.277736 8.053089 18 6 0 -0.863484 7.031231 7.771735 19 6 0 2.981021 4.684200 11.264261 20 6 0 0.124250 6.435524 8.682216 21 6 0 -0.110090 6.365461 10.063855 22 6 0 0.820327 5.789945 10.913494 23 6 0 2.016642 5.276177 10.391303 24 6 0 2.266348 5.347899 9.013793 25 6 0 1.326209 5.922805 8.172840 26 6 0 0.068953 9.647073 2.728422 27 6 0 1.185571 9.288435 1.971342 28 6 0 1.298754 9.714395 0.656568 29 6 0 0.333101 10.497239 0.042740 30 6 0 -0.785516 10.862266 0.785313 31 6 0 -0.896476 10.436320 2.099191 32 1 0 3.993495 11.875787 6.102704 33 1 0 0.819237 12.621142 3.514914 34 1 0 0.904848 7.986690 5.328332 35 1 0 -2.211280 8.976491 4.142136 36 1 0 -2.733580 7.069882 8.959577 37 1 0 -1.020152 6.779481 10.485422 38 1 0 0.631327 5.743130 11.980529 39 1 0 3.191611 4.950922 8.610011 40 1 0 1.514960 5.971732 7.106327 41 1 0 1.959748 8.677232 2.417917 42 1 0 0.455425 10.811355 -0.987686 43 1 0 -1.573382 11.472714 0.357953 44 1 0 -0.940695 11.088950 4.832312 45 1 0 -0.255089 10.114677 6.144215 46 1 0 -0.485820 6.497252 3.634455 47 1 0 -2.261074 6.515256 3.636679 48 1 0 -1.369395 7.424941 2.406281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923873 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640696 4.246414 4.794724 0.000000 5 N 5.444975 3.889968 5.610909 2.849370 0.000000 6 N 5.931011 5.191590 6.206964 3.088518 1.350426 7 N 7.631361 5.337294 5.675143 4.507056 2.192134 8 N 2.556132 5.270495 7.409145 2.763986 4.380975 9 N 9.349678 12.700825 13.150265 9.016920 10.175139 10 C 7.212570 5.853095 6.192076 4.070749 2.082825 11 C 6.597618 4.029098 5.271994 3.817854 1.345972 12 C 4.088579 3.016210 5.832486 2.422633 1.445885 13 C 4.036737 2.886693 4.882324 1.403596 2.500151 14 C 2.848416 3.008377 5.879224 2.439543 3.848145 15 C 3.715817 3.809641 5.598244 2.961783 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266031 17 C 1.714858 6.343730 9.527855 4.980219 5.923946 18 C 2.543405 6.357609 8.778619 4.076003 5.343196 19 C 8.189469 11.583979 12.250047 7.982083 9.174994 20 C 3.983144 7.641963 9.476519 4.753337 6.055169 21 C 4.699786 8.733154 10.833276 6.075911 7.048719 22 C 6.074299 9.959009 11.629713 6.963141 7.959521 23 C 6.765145 10.226126 11.210976 6.768345 8.007219 24 C 6.297210 9.317115 9.905927 5.611650 7.147282 25 C 4.981844 7.997368 8.968442 4.473578 6.123579 26 C 5.266995 2.375272 3.626783 2.359044 3.020603 27 C 6.424788 3.624773 2.348380 2.649261 3.666799 28 C 7.594937 4.078694 1.344339 4.034952 4.685625 29 C 7.842459 3.617508 2.352515 4.948575 5.159375 30 C 6.929466 2.343837 3.609875 4.799048 4.719770 31 C 5.609126 1.354765 4.068523 3.687353 3.687197 32 H 7.998005 6.928167 6.837471 4.794719 3.124972 33 H 6.782701 3.424330 5.081037 4.308427 2.136281 34 H 4.104964 4.782220 5.739479 0.977567 3.239584 35 H 2.844741 2.291907 6.230520 3.357058 4.115881 36 H 2.449027 7.254362 10.607633 6.044066 6.847548 37 H 4.424021 8.743939 11.363606 6.578016 7.298277 38 H 6.770949 10.821214 12.678328 7.984229 8.807384 39 H 7.122508 9.756651 9.743986 5.799723 7.475652 40 H 4.925973 7.377585 7.958780 3.625996 5.627373 41 H 6.561607 4.513961 2.589947 2.249788 3.780761 42 H 8.875955 4.504996 2.596948 5.992850 6.128867 43 H 7.371088 2.555355 4.509793 5.768628 5.449576 44 H 4.153643 2.315876 6.154665 3.361514 2.072641 45 H 3.494992 3.844202 6.773016 2.723602 2.043562 46 H 4.209500 4.652273 5.472443 2.627842 5.186465 47 H 3.464351 4.390143 6.573534 3.944378 5.962190 48 H 4.611211 3.469283 4.882163 3.363074 5.263917 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444737 6.438592 0.000000 9 N 9.186710 11.276839 7.632928 0.000000 10 C 1.321749 1.358184 5.740528 9.962243 0.000000 11 C 2.203732 1.321983 5.672332 11.349265 2.086854 12 C 2.433712 3.603048 3.376433 10.050670 3.472778 13 C 3.299760 4.420370 2.971711 10.014502 4.295687 14 C 4.610606 5.902654 2.477977 10.052248 5.731834 15 C 5.742885 6.943033 3.172546 10.365098 6.790630 16 C 4.711592 6.433656 1.304840 8.894367 5.985052 17 C 6.028376 8.039323 2.306679 7.760710 7.344407 18 C 5.242639 7.370878 1.378628 6.862796 6.549235 19 C 8.252517 10.400528 6.487083 1.163107 9.112895 20 C 5.632504 7.872630 2.462875 5.393382 6.856307 21 C 6.543055 8.796596 3.732601 4.832374 7.721787 22 C 7.268864 9.520639 4.877821 3.510173 8.339920 23 C 7.197305 9.410047 5.090056 2.592275 8.176523 24 C 6.376914 8.549016 4.252045 3.511258 7.359383 25 C 5.543349 7.742664 2.871079 4.833950 6.659266 26 C 4.030778 4.384341 4.428572 11.349542 4.665402 27 C 4.406747 4.500219 5.184423 11.515258 4.793940 28 C 5.494155 5.080838 6.533952 12.828818 5.644501 29 C 6.186652 5.536354 7.209795 13.920857 6.317580 30 C 5.925642 5.438113 6.691542 13.794183 6.220041 31 C 4.916587 4.881699 5.366661 12.575042 5.443488 32 H 2.100892 2.150984 6.359910 9.665630 1.081882 33 H 3.232569 2.148952 6.167524 12.293730 3.146768 34 H 3.251698 5.040924 1.913831 8.166089 4.395260 35 H 5.086416 6.134392 3.322203 10.948506 6.145305 36 H 6.897802 8.927707 3.350617 7.717066 8.197396 37 H 6.908676 9.115462 4.073367 5.635860 8.110860 38 H 8.098135 10.329716 5.836086 3.492405 9.136828 39 H 6.639061 8.699319 4.891982 3.494772 7.502357 40 H 5.135291 7.229717 2.524954 5.648040 6.229083 41 H 4.196353 4.568172 4.926723 10.706384 4.597910 42 H 7.135028 6.263852 8.282896 14.922185 7.144172 43 H 6.722196 6.106774 7.453148 14.707888 6.988185 44 H 3.261296 3.957247 4.088090 10.981600 4.117854 45 H 2.521030 4.186617 2.766221 9.226172 3.749584 46 H 5.645385 6.978068 2.990744 9.638747 6.678417 47 H 6.640982 7.930857 3.470236 10.544969 7.750374 48 H 6.088570 6.954193 4.179706 11.327556 6.994556 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389960 1.554204 0.000000 14 C 4.798763 2.544348 1.566186 0.000000 15 C 5.899023 3.919040 2.563891 1.534443 0.000000 16 C 5.453215 2.969499 2.522786 1.504290 2.481298 17 C 7.213443 4.789395 4.818325 3.915602 4.672955 18 C 6.677297 4.387644 4.271201 3.671005 4.347086 19 C 10.386743 8.973215 8.930555 8.920800 9.263592 20 C 7.394470 5.368949 5.284208 4.933881 5.478599 21 C 8.381620 6.411727 6.529593 6.146630 6.769433 22 C 9.262777 7.492135 7.596457 7.344970 7.885374 23 C 9.267939 7.684051 7.631081 7.543969 7.934406 24 C 8.384575 6.840133 6.599861 6.599407 6.872799 25 C 7.406757 5.641334 5.344384 5.237345 5.562449 26 C 3.317689 2.518222 1.524997 2.537945 2.998285 27 C 3.744886 3.587159 2.534395 3.622874 3.664786 28 C 4.410795 4.728962 3.809607 4.770381 4.656372 29 C 4.714872 5.089184 4.354289 5.125957 5.094785 30 C 4.376791 4.399718 3.851667 4.424464 4.635645 31 C 3.681188 3.113920 2.564734 3.127809 3.615955 32 H 3.131700 4.459514 5.220737 6.635528 7.641397 33 H 1.081064 2.859774 3.596350 4.874733 5.922517 34 H 4.400216 2.662674 1.923720 2.474488 3.070482 35 H 4.910278 2.737406 2.169003 1.093445 2.154471 36 H 8.131229 5.747426 5.877627 4.951777 5.672064 37 H 8.621551 6.564239 6.821444 6.313057 7.047301 38 H 10.098441 8.352985 8.558076 8.275879 8.863998 39 H 8.636386 7.297490 6.941208 7.075224 7.214670 40 H 6.860209 5.154818 4.628386 4.613565 4.790868 41 H 4.034884 3.827192 2.725648 3.862785 3.817918 42 H 5.547685 6.137418 5.438167 6.176641 6.058325 43 H 5.021268 5.080635 4.701048 5.099615 5.348146 44 H 2.720720 1.091176 2.189483 2.813674 4.225350 45 H 3.300569 1.091317 2.177498 2.731682 4.177803 46 H 6.084841 4.226139 2.787406 2.170060 1.092424 47 H 6.849300 4.711356 3.515084 2.171648 1.093022 48 H 5.881810 4.241525 2.831126 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611287 5.699694 0.000000 20 C 3.597277 2.535802 1.469510 4.230276 0.000000 21 C 4.722781 3.028856 2.502931 3.717873 1.403121 22 C 5.979325 4.406553 3.774474 2.452409 2.424850 23 C 6.327810 5.207080 4.270535 1.429168 2.801109 24 C 5.545172 4.944424 3.764594 2.452725 2.425172 25 C 4.161564 3.763962 2.486815 3.718794 1.402515 26 C 3.865324 6.248108 5.757350 10.294212 6.764967 27 C 4.872626 7.237431 6.552721 10.525253 7.368943 28 C 6.127442 8.530598 7.905709 11.859849 8.748799 29 C 6.579268 8.992418 8.554671 12.912220 9.548911 30 C 5.875056 8.223348 7.968249 12.734349 9.098615 31 C 4.533758 6.861610 6.616153 11.494363 7.770745 32 H 6.769872 7.943544 7.060143 8.909865 7.156913 33 H 5.732499 7.626450 7.224900 11.301360 8.089863 34 H 2.428735 4.179006 3.163877 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492001 1.080575 2.215790 6.607550 2.940499 37 H 4.829158 2.741826 2.729839 4.583250 2.163219 38 H 6.866764 5.069753 4.648399 2.674965 3.408138 39 H 6.187178 5.883433 4.634025 2.675917 3.408514 40 H 3.783598 4.034817 2.687434 4.592982 2.152348 41 H 4.888939 7.132971 6.272425 9.759359 6.901865 42 H 7.643448 10.059095 9.631008 13.929497 10.619067 43 H 6.521052 8.785502 8.671498 13.629895 9.876669 44 H 3.382599 5.142279 5.011113 9.887904 6.132719 45 H 2.554876 3.925602 3.539294 8.134946 4.485701 46 H 2.767097 4.797416 4.188657 8.574385 5.084868 47 H 2.690677 4.482420 4.395245 9.434634 5.581538 48 H 3.436327 5.707074 5.403615 10.242148 6.526659 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790254 2.428012 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.038010 9.079505 9.034266 7.925739 6.715099 27 C 8.701222 9.609105 9.364007 8.141991 7.057323 28 C 10.084505 10.992485 10.722789 9.478699 8.418506 29 C 10.848537 11.856192 11.712666 10.522972 9.381377 30 C 10.332898 11.440595 11.459996 10.364845 9.134178 31 C 8.979207 10.110794 10.191784 9.149165 7.886784 32 H 7.930562 8.381537 8.115102 7.353285 6.843820 33 H 9.104165 10.069967 10.132473 9.232110 8.174412 34 H 5.107216 6.002238 5.849499 4.732813 3.539546 35 H 6.804353 8.074404 8.403554 7.546448 6.171337 36 H 2.932293 4.252797 5.275588 5.288426 4.291460 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147239 1.084656 2.159348 3.410429 3.874744 39 H 3.875024 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395076 2.142936 1.084191 41 H 8.251598 9.044862 8.668638 7.394866 6.411503 42 H 11.925701 12.922299 12.749784 11.539428 10.419761 43 H 11.064799 12.224694 12.326940 11.277431 10.014068 44 H 7.097203 8.255993 8.569513 7.792919 6.556449 45 H 5.425976 6.527315 6.827122 6.108543 4.918090 46 H 6.441717 7.429044 7.308100 6.150830 4.920404 47 H 6.779215 7.935561 8.090680 7.125561 5.813463 48 H 7.832419 8.935366 8.935491 7.822528 6.540328 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724220 2.396781 1.385647 32 H 5.635155 5.625564 6.449312 7.212630 7.220860 33 H 3.166477 3.691036 4.104784 4.099181 3.622099 34 H 3.196111 3.611471 4.996549 5.879391 5.636071 35 H 2.765453 4.043297 5.001403 5.058814 4.105753 36 H 7.302288 8.313672 9.601725 10.033011 9.219313 37 H 8.341480 9.146017 10.516531 11.167034 10.526932 38 H 10.057760 10.632977 12.018673 12.853066 12.391362 39 H 8.148492 8.179862 9.462073 10.598625 10.582411 40 H 5.896196 6.121853 7.460139 8.471793 8.316534 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743128 3.993496 4.933697 4.991260 4.056312 45 H 3.462846 4.491218 5.717423 6.141687 5.436734 46 H 3.324161 3.653792 4.733131 5.437918 5.221185 47 H 4.007772 4.726862 5.638079 5.958384 5.404078 48 H 2.666550 3.192120 3.927100 4.233655 3.844951 31 32 33 34 35 31 C 0.000000 32 H 6.481665 0.000000 33 H 3.117914 4.162706 0.000000 34 H 4.435404 5.026377 4.977345 0.000000 35 H 2.834332 7.123831 4.781310 3.478078 0.000000 36 H 7.859565 8.747113 8.548880 5.221555 5.207273 37 H 9.149680 8.385536 9.278811 5.635473 6.817838 38 H 11.045409 9.135780 10.909124 7.025674 8.942899 39 H 9.444196 7.408330 9.508966 5.021413 8.084451 40 H 7.128744 6.481378 7.589264 2.755641 5.630264 41 H 3.369568 5.286258 4.249540 3.171778 4.523268 42 H 3.390737 7.995285 4.866323 6.933456 6.065734 43 H 2.136404 8.009665 4.124308 6.557336 4.578000 44 H 2.810308 5.155505 2.679647 3.643636 2.559924 45 H 4.108169 4.599315 3.788109 2.557235 3.021667 46 H 4.247580 7.421937 6.262547 2.649831 3.062936 47 H 4.427273 8.598616 6.839955 3.879416 2.513094 48 H 3.063717 7.888862 5.746275 3.745147 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312655 0.000000 38 H 4.712645 2.456980 0.000000 39 H 6.302387 4.959813 4.306164 0.000000 40 H 4.763462 4.300876 4.958922 2.472706 0.000000 41 H 8.210007 8.807150 10.090451 7.331091 5.431276 42 H 11.095784 12.250125 13.924527 11.573555 9.489870 43 H 9.732365 11.175783 13.144320 11.547094 9.237923 44 H 6.033379 7.108832 9.063446 8.307969 6.114516 45 H 4.831145 5.527652 7.345660 6.680139 4.606813 46 H 5.808378 6.877566 8.454210 6.377365 4.041434 47 H 5.372533 6.965270 8.864648 7.544067 5.156773 48 H 6.703190 8.112405 9.924596 8.087633 5.702785 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478644 5.991543 4.535135 0.000000 45 H 4.566951 7.200987 6.087938 1.772104 0.000000 46 H 3.494721 6.392310 6.055863 4.767123 4.408843 47 H 4.896412 6.871724 5.983256 4.908321 4.823644 48 H 3.556902 5.129988 4.541114 4.415243 4.737985 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722145 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2191127274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= -0.000011 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3166 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2452 95. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 -0.000000049 0.000000403 0.000000069 2 9 0.000000257 0.000000916 0.000000517 3 9 -0.000000152 0.000000600 0.000000036 4 8 -0.000000076 0.000000061 -0.000000106 5 7 0.000000489 -0.000000117 0.000000377 6 7 0.000000465 -0.000000415 0.000000387 7 7 0.000000706 -0.000000308 0.000000623 8 7 -0.000000178 -0.000000029 -0.000000160 9 7 -0.000000477 -0.000001775 -0.000000988 10 6 0.000000638 -0.000000499 0.000000366 11 6 0.000000638 0.000000076 0.000000640 12 6 0.000000325 0.000000130 0.000000366 13 6 0.000000041 0.000000306 0.000000138 14 6 -0.000000118 0.000000505 0.000000067 15 6 -0.000000356 0.000000666 -0.000000143 16 6 -0.000000075 0.000000250 -0.000000030 17 6 -0.000000080 0.000000003 -0.000000079 18 6 -0.000000138 -0.000000183 -0.000000198 19 6 -0.000000209 -0.000001639 -0.000000658 20 6 -0.000000207 -0.000000540 -0.000000329 21 6 -0.000000154 -0.000000706 -0.000000411 22 6 -0.000000314 -0.000001001 -0.000000477 23 6 -0.000000404 -0.000001147 -0.000000723 24 6 -0.000000391 -0.000000986 -0.000000815 25 6 -0.000000373 -0.000000668 -0.000000521 26 6 0.000000087 0.000000526 0.000000248 27 6 -0.000000057 0.000000464 0.000000100 28 6 -0.000000033 0.000000668 0.000000166 29 6 0.000000062 0.000000969 0.000000356 30 6 0.000000180 0.000001040 0.000000466 31 6 0.000000176 0.000000833 0.000000413 32 1 0.000000650 -0.000000800 0.000000390 33 1 0.000000652 0.000000249 0.000000714 34 1 -0.000000089 -0.000000103 -0.000000124 35 1 0.000000001 0.000000692 0.000000227 36 1 -0.000000068 -0.000000055 -0.000000085 37 1 -0.000000032 -0.000000628 -0.000000233 38 1 -0.000000141 -0.000001208 -0.000000482 39 1 -0.000000473 -0.000001121 -0.000000788 40 1 -0.000000388 -0.000000524 -0.000000516 41 1 -0.000000126 0.000000230 -0.000000058 42 1 0.000000070 0.000001121 0.000000404 43 1 0.000000267 0.000001258 0.000000631 44 1 0.000000448 0.000000345 0.000000522 45 1 0.000000332 -0.000000008 0.000000329 46 1 -0.000000482 0.000000476 -0.000000318 47 1 -0.000000474 0.000000808 -0.000000213 48 1 -0.000000371 0.000000866 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000528 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 0.000000033 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= 4.46D-11 DEPred=-3.91D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.07815959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 0.00000 0.00000 0.00000 0.00000 3.28366 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R4 2.54043 -0.00000 0.00000 -0.00000 -0.00000 2.54043 R5 2.65241 -0.00000 0.00000 -0.00000 -0.00000 2.65241 R6 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 R7 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R8 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R9 2.73233 0.00000 0.00000 0.00000 0.00000 2.73233 R10 2.49774 0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.46579 -0.00000 0.00000 -0.00000 -0.00000 2.46579 R14 2.60523 -0.00000 0.00000 -0.00000 -0.00000 2.60523 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R18 2.93702 0.00000 0.00000 -0.00000 -0.00000 2.93702 R19 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R20 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R21 2.95966 0.00000 0.00000 0.00000 0.00000 2.95966 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89968 -0.00000 0.00000 -0.00000 -0.00000 2.89968 R24 2.84270 -0.00000 0.00000 -0.00000 -0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59248 -0.00000 0.00000 -0.00000 -0.00000 2.59248 R30 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 0.00000 0.00000 0.00000 0.00000 2.70074 R33 2.65151 -0.00000 0.00000 -0.00000 -0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05046 -0.00000 0.00000 0.00000 0.00000 2.05046 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R39 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R40 2.61956 0.00000 0.00000 -0.00000 -0.00000 2.61956 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63793 -0.00000 0.00000 0.00000 0.00000 2.63793 R44 2.63946 0.00000 0.00000 -0.00000 -0.00000 2.63946 R45 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R48 2.62934 -0.00000 0.00000 -0.00000 -0.00000 2.62934 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61849 0.00000 0.00000 0.00000 0.00000 2.61849 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56416 -0.00000 0.00000 -0.00000 -0.00000 1.56416 A2 1.85710 0.00000 0.00000 0.00000 0.00000 1.85710 A3 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A4 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 A5 2.25833 -0.00000 0.00000 -0.00000 -0.00000 2.25833 A6 1.78748 -0.00000 0.00000 -0.00000 -0.00000 1.78748 A7 1.78481 0.00000 0.00000 -0.00000 -0.00000 1.78481 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A10 2.12137 -0.00000 0.00000 0.00000 0.00000 2.12137 A11 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A14 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A15 1.96945 0.00000 0.00000 0.00000 0.00000 1.96945 A16 1.89815 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A17 1.85821 -0.00000 0.00000 0.00000 0.00000 1.85821 A18 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A19 1.91195 -0.00000 0.00000 0.00000 0.00000 1.91195 A20 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A21 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A22 1.92583 0.00000 0.00000 -0.00000 -0.00000 1.92583 A23 1.87184 -0.00000 0.00000 -0.00000 -0.00000 1.87184 A24 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A25 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A26 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A27 1.94705 0.00000 0.00000 -0.00000 -0.00000 1.94705 A28 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A29 1.88422 -0.00000 0.00000 0.00000 0.00000 1.88422 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A32 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A33 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A34 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A35 1.93101 -0.00000 0.00000 -0.00000 -0.00000 1.93100 A36 1.89634 -0.00000 0.00000 0.00000 0.00000 1.89634 A37 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A38 1.88920 0.00000 0.00000 0.00000 0.00000 1.88920 A39 1.98182 0.00000 0.00000 0.00000 0.00000 1.98182 A40 2.14309 -0.00000 0.00000 0.00000 0.00000 2.14309 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A44 2.24896 -0.00000 0.00000 -0.00000 -0.00000 2.24896 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20490 -0.00000 0.00000 -0.00000 -0.00000 2.20490 A48 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A49 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A50 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A51 2.10894 0.00000 0.00000 -0.00000 -0.00000 2.10894 A52 2.09856 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A53 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A56 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A57 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A58 2.09581 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 2.11992 A78 2.08264 0.00000 0.00000 -0.00000 -0.00000 2.08264 A79 2.11934 -0.00000 0.00000 0.00000 0.00000 2.11934 A80 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A81 2.08325 0.00000 0.00000 0.00000 0.00000 2.08325 A82 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 A83 2.14780 -0.00000 0.00000 0.00000 0.00000 2.14780 A84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 A85 3.14231 -0.00000 0.00000 -0.00000 -0.00000 3.14231 D1 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D2 3.11683 0.00000 0.00000 0.00000 0.00000 3.11683 D3 0.00673 -0.00000 0.00000 -0.00000 -0.00000 0.00673 D4 -3.11205 -0.00000 0.00000 0.00000 0.00000 -3.11205 D5 1.27400 -0.00000 0.00000 0.00000 0.00000 1.27400 D6 -0.82965 0.00000 0.00000 0.00000 0.00000 -0.82965 D7 -2.92843 -0.00000 0.00000 0.00000 0.00000 -2.92843 D8 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D9 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D10 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 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D103 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D104 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D105 -0.01053 -0.00000 0.00000 0.00000 0.00000 -0.01053 D106 3.12884 -0.00000 0.00000 0.00000 0.00000 3.12884 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D109 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D111 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D112 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D113 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D120 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D121 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D123 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D124 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.083035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815033 2.790370 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084107 8.429511 4.475448 5 7 0 1.111876 11.211064 5.092800 6 7 0 2.119618 10.938331 5.949377 7 7 0 2.690757 12.639407 4.570855 8 7 0 -0.488454 7.380321 6.491850 9 7 0 3.765260 4.201919 11.975031 10 6 0 3.039176 11.819612 5.596138 11 6 0 1.470164 12.222808 4.280616 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342814 4.378001 15 6 0 -1.367100 7.117276 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684191 11.264260 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789974 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266331 5.347861 9.013787 25 6 0 1.326193 5.922770 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185576 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333107 10.497243 0.042743 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993489 11.875800 6.102692 33 1 0 0.819210 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328331 35 1 0 -2.211279 8.976483 4.142132 36 1 0 -2.733576 7.069888 8.959579 37 1 0 -1.020122 6.779541 10.485428 38 1 0 0.631354 5.743185 11.980536 39 1 0 3.191581 4.950857 8.610002 40 1 0 1.514932 5.971672 7.106318 41 1 0 1.959754 8.677237 2.417922 42 1 0 0.455433 10.811359 -0.987683 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940701 11.088943 4.832316 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485811 6.497248 3.634456 47 1 0 -2.261065 6.515249 3.636674 48 1 0 -1.369384 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206949 3.088515 1.350426 7 N 7.631353 5.337287 5.675147 4.507066 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175148 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029092 5.272004 3.817865 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809642 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055171 21 C 4.699787 8.733143 10.833265 6.075900 7.048697 22 C 6.074299 9.959000 11.629703 6.963132 7.959505 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297209 9.317124 9.905936 5.611662 7.147311 25 C 4.981842 7.997378 8.968451 4.473592 6.123609 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928161 6.837454 4.794720 3.124972 33 H 6.782686 3.424323 5.081061 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743919 11.363587 6.577996 7.298235 38 H 6.770951 10.821200 12.678313 7.984214 8.807355 39 H 7.122506 9.756667 9.744002 5.799743 7.475699 40 H 4.925969 7.377603 7.958799 3.626026 5.627426 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371086 2.555354 4.509793 5.768627 5.449572 44 H 4.153630 2.315877 6.154667 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723601 2.043562 46 H 4.209505 4.652275 5.472446 2.627842 5.186466 47 H 3.464359 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438601 0.000000 9 N 9.186723 11.276860 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962264 0.000000 11 C 2.203732 1.321983 5.672337 11.349279 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039318 2.306679 7.760709 7.344406 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252530 10.400547 6.487083 1.163107 9.112915 20 C 5.632511 7.872637 2.462875 5.393382 6.856317 21 C 6.543037 8.796575 3.732598 4.832375 7.721769 22 C 7.268851 9.520625 4.877819 3.510173 8.339908 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376950 8.549060 4.252047 3.511258 7.359428 25 C 5.543387 7.742706 2.871081 4.833950 6.659310 26 C 4.030770 4.384342 4.428572 11.349542 4.665395 27 C 4.406735 4.500223 5.184423 11.515257 4.793932 28 C 5.494142 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536351 7.209795 13.920857 6.317568 30 C 5.925632 5.438106 6.691542 13.794184 6.220031 31 C 4.916580 4.881694 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359921 9.665656 1.081882 33 H 3.232569 2.148953 6.167529 12.293742 3.146768 34 H 3.251701 5.040936 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717063 8.197394 37 H 6.908636 9.115416 4.073362 5.635861 8.110818 38 H 8.098108 10.329685 5.836083 3.492406 9.136800 39 H 6.639117 8.699387 4.891986 3.494772 7.502426 40 H 5.135354 7.229787 2.524959 5.648040 6.229154 41 H 4.196341 4.568180 4.926723 10.706384 4.597904 42 H 7.135015 6.263847 8.282895 14.922185 7.144158 43 H 6.722188 6.106765 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981600 4.117854 45 H 2.521034 4.186617 2.766221 9.226171 3.749585 46 H 5.645382 6.978076 2.990740 9.638741 6.678419 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088565 6.954195 4.179703 11.327551 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677296 4.387639 4.271199 3.671004 4.347086 19 C 10.386756 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368946 5.284207 4.933881 5.478598 21 C 8.381598 6.411706 6.529580 6.146626 6.769435 22 C 9.262760 7.492118 7.596447 7.344967 7.885376 23 C 9.267949 7.684051 7.631081 7.543968 7.934402 24 C 8.384610 6.840149 6.599871 6.599408 6.872791 25 C 7.406792 5.641352 5.344395 5.237347 5.562441 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874736 5.922525 34 H 4.400228 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131218 5.747417 5.877623 4.951777 5.672068 37 H 8.621506 6.564202 6.821422 6.313049 7.047306 38 H 10.098410 8.352959 8.558061 8.275874 8.864002 39 H 8.636442 7.297519 6.941226 7.075228 7.214659 40 H 6.860269 5.154855 4.628409 4.613569 4.790854 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769877 7.943547 7.060151 8.909889 7.156925 33 H 5.732498 7.626438 7.224896 11.301370 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382594 5.142267 5.011105 9.887903 6.132713 45 H 2.554875 3.925593 3.539288 8.134946 4.485696 46 H 2.767096 4.797419 4.188656 8.574379 5.084866 47 H 2.690678 4.482426 4.395246 9.434631 5.581538 48 H 3.436327 5.707077 5.403614 10.242143 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034266 7.925748 6.715109 27 C 8.701211 9.609095 9.364006 8.142000 7.057333 28 C 10.084494 10.992475 10.722788 9.478708 8.418515 29 C 10.848526 11.856183 11.712665 10.522981 9.381386 30 C 10.332887 11.440586 11.459996 10.364853 9.134187 31 C 8.979196 10.110784 10.191783 9.149173 7.886793 32 H 7.930546 8.381528 8.115123 7.353336 6.843868 33 H 9.104141 10.069949 10.132481 9.232142 8.174442 34 H 5.107206 6.002230 5.849499 4.732823 3.539559 35 H 6.804349 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251587 9.044852 8.668637 7.394875 6.411513 42 H 11.925690 12.922289 12.749783 11.539436 10.419770 43 H 11.064788 12.224684 12.326939 11.277439 10.014077 44 H 7.097180 8.255974 8.569510 7.792932 6.556464 45 H 5.425952 6.527296 6.827120 6.108558 4.918107 46 H 6.441719 7.429045 7.308095 6.150820 4.920392 47 H 6.779224 7.935568 8.090677 7.125549 5.813450 48 H 7.832420 8.935366 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212614 7.220846 33 H 3.166490 3.691057 4.104805 4.099195 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341460 9.145997 10.516512 11.167014 10.526913 38 H 10.057745 10.632961 12.018658 12.853051 12.391348 39 H 8.148509 8.179879 9.462090 10.598641 10.582427 40 H 5.896218 6.121875 7.460158 8.471812 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653795 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026383 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747115 8.548865 5.221554 5.207273 37 H 9.149660 8.385496 9.278765 5.635456 6.817830 38 H 11.045394 9.135753 10.909092 7.025662 8.942894 39 H 9.444212 7.408408 9.509018 5.021430 8.084456 40 H 7.128763 6.481454 7.589319 2.755670 5.630270 41 H 3.369568 5.286248 4.249563 3.171776 4.523269 42 H 3.390737 7.995267 4.866337 6.933455 6.065733 43 H 2.136404 8.009652 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108171 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262559 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879415 2.513093 48 H 3.063718 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807131 10.090436 7.331109 5.431299 42 H 11.095783 12.250106 13.924512 11.573571 9.489888 43 H 9.732362 11.175763 13.144305 11.547110 9.237940 44 H 6.033366 7.108792 9.063418 8.307995 6.114547 45 H 4.831135 5.527611 7.345631 6.680166 4.606849 46 H 5.808382 6.877572 8.454213 6.377350 4.041415 47 H 5.372541 6.965286 8.864660 7.544048 5.156749 48 H 6.703195 8.112408 9.924598 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2190210546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35568.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2996 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2359 1316. Error on total polarization charges = 0.00970 SCF Done: E(RAPF) = -1794.20796141 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 0.000000027 0.000000373 0.000000119 2 9 0.000000311 0.000000898 0.000000543 3 9 -0.000000139 0.000000593 0.000000036 4 8 -0.000000077 0.000000015 0.000000001 5 7 0.000000475 0.000000031 0.000000525 6 7 0.000000482 -0.000000479 0.000000294 7 7 0.000000683 -0.000000258 0.000000571 8 7 -0.000000075 -0.000000064 -0.000000108 9 7 -0.000000396 -0.000001826 -0.000000911 10 6 0.000000605 -0.000000528 0.000000498 11 6 0.000000588 -0.000000095 0.000000479 12 6 0.000000376 0.000000177 0.000000342 13 6 0.000000075 0.000000262 0.000000152 14 6 -0.000000058 0.000000471 0.000000038 15 6 -0.000000414 0.000000701 -0.000000175 16 6 -0.000000254 0.000000351 -0.000000031 17 6 -0.000000057 0.000000027 -0.000000119 18 6 -0.000000158 -0.000000226 -0.000000135 19 6 -0.000000550 -0.000001422 -0.000000973 20 6 -0.000000221 -0.000000510 -0.000000449 21 6 -0.000000123 -0.000000771 -0.000000332 22 6 -0.000000158 -0.000001088 -0.000000515 23 6 -0.000000276 -0.000001221 -0.000000649 24 6 -0.000000388 -0.000000998 -0.000000568 25 6 -0.000000337 -0.000000640 -0.000000491 26 6 0.000000055 0.000000534 0.000000158 27 6 -0.000000042 0.000000454 0.000000086 28 6 -0.000000075 0.000000705 0.000000120 29 6 0.000000095 0.000000941 0.000000352 30 6 0.000000163 0.000001037 0.000000516 31 6 0.000000136 0.000000839 0.000000375 32 1 0.000000671 -0.000000793 0.000000413 33 1 0.000000683 0.000000262 0.000000730 34 1 -0.000000126 -0.000000055 -0.000000138 35 1 0.000000041 0.000000728 0.000000222 36 1 -0.000000108 -0.000000048 -0.000000099 37 1 -0.000000056 -0.000000660 -0.000000229 38 1 -0.000000164 -0.000001219 -0.000000540 39 1 -0.000000508 -0.000001070 -0.000000789 40 1 -0.000000366 -0.000000517 -0.000000513 41 1 -0.000000158 0.000000249 -0.000000054 42 1 0.000000070 0.000001130 0.000000397 43 1 0.000000270 0.000001266 0.000000621 44 1 0.000000443 0.000000341 0.000000557 45 1 0.000000326 -0.000000015 0.000000310 46 1 -0.000000457 0.000000476 -0.000000307 47 1 -0.000000463 0.000000800 -0.000000223 48 1 -0.000000371 0.000000844 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000528 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 0.000000028 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= -2.32D-11 DEPred=-8.08D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00216 0.00266 0.00306 0.00414 0.00486 Eigenvalues --- 0.00812 0.00951 0.01279 0.01455 0.01636 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02176 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02290 0.02302 0.02426 Eigenvalues --- 0.02472 0.02496 0.03110 0.04597 0.04668 Eigenvalues --- 0.04872 0.05117 0.05465 0.05569 0.05577 Eigenvalues --- 0.05590 0.06077 0.06184 0.06630 0.07260 Eigenvalues --- 0.07427 0.08453 0.08638 0.09930 0.12617 Eigenvalues --- 0.15218 0.15551 0.15836 0.15923 0.15953 Eigenvalues --- 0.15996 0.16001 0.16002 0.16010 0.16020 Eigenvalues --- 0.16026 0.16160 0.16209 0.16971 0.18608 Eigenvalues --- 0.19169 0.19249 0.20937 0.22022 0.22107 Eigenvalues --- 0.22441 0.22814 0.23041 0.23379 0.23757 Eigenvalues --- 0.23987 0.24580 0.24703 0.24855 0.24988 Eigenvalues --- 0.25085 0.25150 0.25801 0.26395 0.26495 Eigenvalues --- 0.27299 0.28671 0.29442 0.29799 0.31009 Eigenvalues --- 0.32302 0.33738 0.34441 0.34485 0.34527 Eigenvalues --- 0.34594 0.34701 0.34801 0.35170 0.35362 Eigenvalues --- 0.35417 0.35442 0.35478 0.35494 0.35617 Eigenvalues --- 0.35708 0.35976 0.36005 0.36439 0.37255 Eigenvalues --- 0.39569 0.40625 0.41466 0.42239 0.42390 Eigenvalues --- 0.42909 0.44211 0.45366 0.45762 0.46613 Eigenvalues --- 0.46808 0.46914 0.47214 0.47537 0.47782 Eigenvalues --- 0.47976 0.48932 0.49299 0.51157 0.51586 Eigenvalues --- 0.52679 0.53805 0.54094 0.56181 0.59282 Eigenvalues --- 0.64856 0.67479 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.36815405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16090516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28366 -0.00000 0.00000 -0.00000 -0.00000 3.28366 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R4 2.54043 0.00000 0.00000 0.00000 0.00000 2.54043 R5 2.65241 -0.00000 0.00000 0.00000 0.00000 2.65241 R6 1.84733 -0.00000 0.00000 -0.00000 -0.00000 1.84733 R7 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R8 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R9 2.73233 -0.00000 0.00000 -0.00000 -0.00000 2.73233 R10 2.49774 -0.00000 0.00000 0.00000 0.00000 2.49774 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.46579 0.00000 0.00000 0.00000 0.00000 2.46579 R14 2.60523 0.00000 0.00000 0.00000 0.00000 2.60523 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R18 2.93702 0.00000 0.00000 0.00000 0.00000 2.93702 R19 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R20 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R21 2.95966 -0.00000 0.00000 -0.00000 -0.00000 2.95966 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89968 0.00000 0.00000 0.00000 0.00000 2.89968 R24 2.84270 0.00000 0.00000 0.00000 0.00000 2.84270 R25 2.06631 -0.00000 0.00000 -0.00000 -0.00000 2.06631 R26 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59248 -0.00000 0.00000 0.00000 0.00000 2.59248 R30 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R31 2.77697 -0.00000 0.00000 -0.00000 -0.00000 2.77697 R32 2.70074 -0.00000 0.00000 -0.00000 -0.00000 2.70074 R33 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R34 2.65037 -0.00000 0.00000 -0.00000 -0.00000 2.65037 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05046 0.00000 0.00000 -0.00000 -0.00000 2.05046 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R39 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R40 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63793 -0.00000 0.00000 -0.00000 -0.00000 2.63793 R44 2.63946 0.00000 0.00000 0.00000 0.00000 2.63946 R45 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R48 2.62934 0.00000 0.00000 0.00000 0.00000 2.62934 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61849 -0.00000 0.00000 -0.00000 -0.00000 2.61849 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56416 0.00000 0.00000 0.00000 0.00000 1.56416 A2 1.85710 -0.00000 0.00000 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0.00000 -3.14131 D120 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D121 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D122 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D123 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D124 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.044452D-12 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) 1.7376 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3548 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3443 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4036 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9776 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3504 -DE/DX = 0.0 ! ! R8 R(5,11) 1.346 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4459 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3048 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3786 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5662 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4695 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4292 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4031 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4025 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4028 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4018 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3959 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -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) 1.3856 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6201 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4038 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6282 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9561 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3925 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4151 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2619 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3537 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1964 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5456 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2565 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4981 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9617 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5369 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8412 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7561 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4675 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.496 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5469 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5764 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8785 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3419 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2487 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2521 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.73 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3684 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5578 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4798 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9579 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4792 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.984 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3018 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2662 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3563 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6384 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6523 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6214 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2435 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5499 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7902 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6424 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4783 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6506 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8557 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9927 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6702 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3314 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2035 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9475 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.849 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8334 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2383 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9196 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7792 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2847 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9338 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9861 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0811 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9325 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7723 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9334 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2941 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8312 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3384 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8286 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3132 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6982 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9841 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0393 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5565 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4042 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6006 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9612 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4382 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1521 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3855 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4623 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3264 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4295 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2441 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3617 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5784 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0598 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9744 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0409 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0507 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5812 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3855 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3073 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.9947 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.5352 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.7866 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1003 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5084 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1535 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5297 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.3869 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2368 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4323 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.5927 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.7719 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.6274 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.3476 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.1684 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0184 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5467 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0695 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6263 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1306 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4792 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4755 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9916 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.791 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9821 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.9151 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.1015 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.7723 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9156 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8979 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.2283 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.506 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.6805 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.8066 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4945 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5307 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7875 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6009 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3739 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.883 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8636 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8887 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8544 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6858 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9007 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6283 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5866 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9204 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8647 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.728 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7703 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4575 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8724 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.17 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9422 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.838 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1196 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6526 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3393 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2789 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4206 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9613 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2928 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3253 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7372 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8648 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8187 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3088 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3918 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6845 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5255 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.3982 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3346 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7468 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5899 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3287 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5147 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0007 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4108 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9262 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3619 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8193 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5708 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8866 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.857 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0519 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3976 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4075 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9669 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1734 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2282 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9783 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.007 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5201 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7857 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2727 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2497 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7391 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.009 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9978 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6035 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2692 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.843 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0297 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9652 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0411 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0235 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9702 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9726 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0162 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0337 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9775 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0048 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9547 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9839 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0566 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8378 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.037 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2018 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965201 7.978179 6.697036 2 9 0 -1.998398 10.815033 2.790370 3 9 0 2.386542 9.352729 -0.045691 4 8 0 1.084107 8.429511 4.475448 5 7 0 1.111876 11.211064 5.092800 6 7 0 2.119618 10.938331 5.949377 7 7 0 2.690757 12.639407 4.570855 8 7 0 -0.488454 7.380321 6.491850 9 7 0 3.765260 4.201919 11.975031 10 6 0 3.039176 11.819612 5.596138 11 6 0 1.470164 12.222808 4.280616 12 6 0 -0.110307 10.438747 5.112235 13 6 0 -0.053783 9.196366 4.180117 14 6 0 -1.351947 8.342814 4.378001 15 6 0 -1.367100 7.117276 3.454776 16 6 0 -1.474114 7.894575 5.808750 17 6 0 -2.183380 7.277740 8.053089 18 6 0 -0.863482 7.031231 7.771734 19 6 0 2.981017 4.684191 11.264260 20 6 0 0.124250 6.435522 8.682215 21 6 0 -0.110074 6.365492 10.063858 22 6 0 0.820341 5.789974 10.913497 23 6 0 2.016639 5.276170 10.391301 24 6 0 2.266331 5.347861 9.013787 25 6 0 1.326193 5.922770 8.172834 26 6 0 0.068956 9.647074 2.728423 27 6 0 1.185576 9.288439 1.971346 28 6 0 1.298762 9.714401 0.656573 29 6 0 0.333107 10.497243 0.042743 30 6 0 -0.785513 10.862265 0.785314 31 6 0 -0.896474 10.436319 2.099191 32 1 0 3.993489 11.875800 6.102692 33 1 0 0.819210 12.621159 3.514931 34 1 0 0.904851 7.986687 5.328331 35 1 0 -2.211279 8.976483 4.142132 36 1 0 -2.733576 7.069888 8.959579 37 1 0 -1.020122 6.779541 10.485428 38 1 0 0.631354 5.743185 11.980536 39 1 0 3.191581 4.950857 8.610002 40 1 0 1.514932 5.971672 7.106318 41 1 0 1.959754 8.677237 2.417922 42 1 0 0.455433 10.811359 -0.987683 43 1 0 -1.573379 11.472712 0.357953 44 1 0 -0.940701 11.088943 4.832316 45 1 0 -0.255089 10.114672 6.144217 46 1 0 -0.485811 6.497248 3.634456 47 1 0 -2.261065 6.515249 3.636674 48 1 0 -1.369384 7.424936 2.406279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923869 0.000000 3 F 8.717506 5.423031 0.000000 4 O 4.640695 4.246414 4.794723 0.000000 5 N 5.444968 3.889965 5.610906 2.849373 0.000000 6 N 5.931010 5.191587 6.206949 3.088515 1.350426 7 N 7.631353 5.337287 5.675147 4.507066 2.192135 8 N 2.556133 5.270495 7.409145 2.763986 4.380980 9 N 9.349677 12.700827 13.150264 9.016921 10.175148 10 C 7.212567 5.853089 6.192065 4.070752 2.082825 11 C 6.597608 4.029092 5.272004 3.817865 1.345972 12 C 4.088571 3.016212 5.832486 2.422633 1.445885 13 C 4.036734 2.886694 4.882324 1.403596 2.500152 14 C 2.848416 3.008378 5.879224 2.439543 3.848145 15 C 3.715822 3.809642 5.598245 2.961781 5.058413 16 C 1.737637 4.232560 7.162776 2.933998 4.266032 17 C 1.714858 6.343727 9.527854 4.980217 5.923940 18 C 2.543405 6.357607 8.778618 4.076002 5.343195 19 C 8.189469 11.583980 12.250046 7.982083 9.175002 20 C 3.983144 7.641962 9.476518 4.753336 6.055171 21 C 4.699787 8.733143 10.833265 6.075900 7.048697 22 C 6.074299 9.959000 11.629703 6.963132 7.959505 23 C 6.765144 10.226126 11.210975 6.768345 8.007226 24 C 6.297209 9.317124 9.905936 5.611662 7.147311 25 C 4.981842 7.997378 8.968451 4.473592 6.123609 26 C 5.266992 2.375272 3.626783 2.359043 3.020600 27 C 6.424787 3.624773 2.348380 2.649260 3.666796 28 C 7.594936 4.078694 1.344339 4.034951 4.685621 29 C 7.842458 3.617508 2.352515 4.948574 5.159370 30 C 6.929463 2.343837 3.609875 4.799048 4.719765 31 C 5.609124 1.354765 4.068523 3.687353 3.687193 32 H 7.998005 6.928161 6.837454 4.794720 3.124972 33 H 6.782686 3.424323 5.081061 4.308442 2.136281 34 H 4.104964 4.782221 5.739477 0.977567 3.239590 35 H 2.844740 2.291908 6.230520 3.357059 4.115882 36 H 2.449028 7.254359 10.607632 6.044064 6.847541 37 H 4.424022 8.743919 11.363587 6.577996 7.298235 38 H 6.770951 10.821200 12.678313 7.984214 8.807355 39 H 7.122506 9.756667 9.744002 5.799743 7.475699 40 H 4.925969 7.377603 7.958799 3.626026 5.627426 41 H 6.561607 4.513961 2.589947 2.249787 3.780760 42 H 8.875954 4.504996 2.596947 5.992848 6.128863 43 H 7.371086 2.555354 4.509793 5.768627 5.449572 44 H 4.153630 2.315877 6.154667 3.361514 2.072641 45 H 3.494985 3.844206 6.773015 2.723601 2.043562 46 H 4.209505 4.652275 5.472446 2.627842 5.186466 47 H 3.464359 4.390144 6.573535 3.944378 5.962190 48 H 4.611216 3.469285 4.882163 3.363071 5.263916 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.444744 6.438601 0.000000 9 N 9.186723 11.276860 7.632928 0.000000 10 C 1.321749 1.358184 5.740537 9.962264 0.000000 11 C 2.203732 1.321983 5.672337 11.349279 2.086854 12 C 2.433712 3.603048 3.376433 10.050672 3.472778 13 C 3.299757 4.420374 2.971711 10.014503 4.295687 14 C 4.610607 5.902657 2.477977 10.052247 5.731836 15 C 5.742883 6.943037 3.172543 10.365094 6.790630 16 C 4.711596 6.433658 1.304840 8.894366 5.985056 17 C 6.028377 8.039318 2.306679 7.760709 7.344406 18 C 5.242643 7.370880 1.378628 6.862795 6.549240 19 C 8.252530 10.400547 6.487083 1.163107 9.112915 20 C 5.632511 7.872637 2.462875 5.393382 6.856317 21 C 6.543037 8.796575 3.732598 4.832375 7.721769 22 C 7.268851 9.520625 4.877819 3.510173 8.339908 23 C 7.197316 9.410062 5.090055 2.592275 8.176539 24 C 6.376950 8.549060 4.252047 3.511258 7.359428 25 C 5.543387 7.742706 2.871081 4.833950 6.659310 26 C 4.030770 4.384342 4.428572 11.349542 4.665395 27 C 4.406735 4.500223 5.184423 11.515257 4.793932 28 C 5.494142 5.080838 6.533951 12.828817 5.644489 29 C 6.186639 5.536351 7.209795 13.920857 6.317568 30 C 5.925632 5.438106 6.691542 13.794184 6.220031 31 C 4.916580 4.881694 5.366661 12.575043 5.443480 32 H 2.100892 2.150984 6.359921 9.665656 1.081882 33 H 3.232569 2.148953 6.167529 12.293742 3.146768 34 H 3.251701 5.040936 1.913832 8.166089 4.395267 35 H 5.086418 6.134392 3.322203 10.948506 6.145306 36 H 6.897801 8.927700 3.350617 7.717063 8.197394 37 H 6.908636 9.115416 4.073362 5.635861 8.110818 38 H 8.098108 10.329685 5.836083 3.492406 9.136800 39 H 6.639117 8.699387 4.891986 3.494772 7.502426 40 H 5.135354 7.229787 2.524959 5.648040 6.229154 41 H 4.196341 4.568180 4.926723 10.706384 4.597904 42 H 7.135015 6.263847 8.282895 14.922185 7.144158 43 H 6.722188 6.106765 7.453147 14.707888 6.988174 44 H 3.261298 3.957245 4.088087 10.981600 4.117854 45 H 2.521034 4.186617 2.766221 9.226171 3.749585 46 H 5.645382 6.978076 2.990740 9.638741 6.678419 47 H 6.640981 7.930860 3.470234 10.544964 7.750375 48 H 6.088565 6.954195 4.179703 11.327551 6.994553 11 12 13 14 15 11 C 0.000000 12 C 2.524352 0.000000 13 C 3.389965 1.554204 0.000000 14 C 4.798765 2.544348 1.566186 0.000000 15 C 5.899028 3.919040 2.563891 1.534443 0.000000 16 C 5.453216 2.969497 2.522785 1.504290 2.481298 17 C 7.213435 4.789387 4.818322 3.915602 4.672959 18 C 6.677296 4.387639 4.271199 3.671004 4.347086 19 C 10.386756 8.973216 8.930555 8.920799 9.263588 20 C 7.394473 5.368946 5.284207 4.933881 5.478598 21 C 8.381598 6.411706 6.529580 6.146626 6.769435 22 C 9.262760 7.492118 7.596447 7.344967 7.885376 23 C 9.267949 7.684051 7.631081 7.543968 7.934402 24 C 8.384610 6.840149 6.599871 6.599408 6.872791 25 C 7.406792 5.641352 5.344395 5.237347 5.562441 26 C 3.317694 2.518222 1.524997 2.537945 2.998286 27 C 3.744895 3.587159 2.534395 3.622874 3.664788 28 C 4.410802 4.728962 3.809607 4.770381 4.656374 29 C 4.714875 5.089184 4.354289 5.125957 5.094787 30 C 4.376790 4.399718 3.851667 4.424464 4.635646 31 C 3.681186 3.113920 2.564734 3.127810 3.615957 32 H 3.131700 4.459515 5.220735 6.635529 7.641396 33 H 1.081064 2.859773 3.596358 4.874736 5.922525 34 H 4.400228 2.662676 1.923721 2.474488 3.070480 35 H 4.910278 2.737407 2.169004 1.093445 2.154471 36 H 8.131218 5.747417 5.877623 4.951777 5.672068 37 H 8.621506 6.564202 6.821422 6.313049 7.047306 38 H 10.098410 8.352959 8.558061 8.275874 8.864002 39 H 8.636442 7.297519 6.941226 7.075228 7.214659 40 H 6.860269 5.154855 4.628409 4.613569 4.790854 41 H 4.034897 3.827191 2.725648 3.862785 3.817919 42 H 5.547688 6.137418 5.438167 6.176642 6.058327 43 H 5.021263 5.080636 4.701048 5.099615 5.348148 44 H 2.720716 1.091176 2.189482 2.813672 4.225349 45 H 3.300567 1.091317 2.177498 2.731684 4.177804 46 H 6.084850 4.226139 2.787406 2.170061 1.092424 47 H 6.849304 4.711356 3.515084 2.171647 1.093022 48 H 5.881815 4.241525 2.831125 2.174969 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433229 0.000000 18 C 2.229695 1.371881 0.000000 19 C 7.740629 6.611286 5.699694 0.000000 20 C 3.597277 2.535801 1.469510 4.230276 0.000000 21 C 4.722778 3.028858 2.502931 3.717873 1.403121 22 C 5.979323 4.406554 3.774474 2.452409 2.424849 23 C 6.327809 5.207079 4.270535 1.429168 2.801108 24 C 5.545173 4.944421 3.764593 2.452725 2.425171 25 C 4.161565 3.763959 2.486814 3.718794 1.402515 26 C 3.865324 6.248106 5.757348 10.294212 6.764965 27 C 4.872625 7.237429 6.552719 10.525253 7.368942 28 C 6.127441 8.530597 7.905708 11.859849 8.748797 29 C 6.579268 8.992417 8.554669 12.912220 9.548909 30 C 5.875055 8.223346 7.968248 12.734349 9.098614 31 C 4.533758 6.861607 6.616151 11.494363 7.770743 32 H 6.769877 7.943547 7.060151 8.909889 7.156925 33 H 5.732498 7.626438 7.224896 11.301370 8.089864 34 H 2.428736 4.179005 3.163876 7.102970 3.776769 35 H 2.119329 4.264047 4.332964 9.803490 5.702941 36 H 3.492002 1.080575 2.215789 6.607547 2.940497 37 H 4.829153 2.741832 2.729838 4.583251 2.163218 38 H 6.866761 5.069756 4.648399 2.674965 3.408138 39 H 6.187180 5.883430 4.634025 2.675917 3.408514 40 H 3.783600 4.034811 2.687433 4.592983 2.152348 41 H 4.888939 7.132970 6.272424 9.759359 6.901864 42 H 7.643447 10.059094 9.631007 13.929496 10.619066 43 H 6.521051 8.785500 8.671496 13.629896 9.876667 44 H 3.382594 5.142267 5.011105 9.887903 6.132713 45 H 2.554875 3.925593 3.539288 8.134946 4.485696 46 H 2.767096 4.797419 4.188656 8.574379 5.084866 47 H 2.690678 4.482426 4.395246 9.434631 5.581538 48 H 3.436327 5.707077 5.403614 10.242143 6.526658 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411794 1.402787 0.000000 24 C 2.790255 2.428013 1.401795 0.000000 25 C 2.415540 2.790117 2.411722 1.386211 0.000000 26 C 8.037999 9.079495 9.034266 7.925748 6.715109 27 C 8.701211 9.609095 9.364006 8.142000 7.057333 28 C 10.084494 10.992475 10.722788 9.478708 8.418515 29 C 10.848526 11.856183 11.712665 10.522981 9.381386 30 C 10.332887 11.440586 11.459996 10.364853 9.134187 31 C 8.979196 10.110784 10.191783 9.149173 7.886793 32 H 7.930546 8.381528 8.115123 7.353336 6.843868 33 H 9.104141 10.069949 10.132481 9.232142 8.174442 34 H 5.107206 6.002230 5.849499 4.732823 3.539559 35 H 6.804349 8.074401 8.403554 7.546450 6.171339 36 H 2.932297 4.252800 5.275585 5.288420 4.291453 37 H 1.085056 2.133024 3.389823 3.875075 3.404018 38 H 2.147240 1.084656 2.159348 3.410430 3.874745 39 H 3.875025 3.410716 2.158552 1.084778 2.148349 40 H 3.397466 3.874284 3.395077 2.142937 1.084191 41 H 8.251587 9.044852 8.668637 7.394875 6.411513 42 H 11.925690 12.922289 12.749783 11.539436 10.419770 43 H 11.064788 12.224684 12.326939 11.277439 10.014077 44 H 7.097180 8.255974 8.569510 7.792932 6.556464 45 H 5.425952 6.527296 6.827120 6.108558 4.918107 46 H 6.441719 7.429045 7.308095 6.150820 4.920392 47 H 6.779224 7.935568 8.090677 7.125549 5.813450 48 H 7.832420 8.935366 8.935487 7.822521 6.540321 26 27 28 29 30 26 C 0.000000 27 C 1.395932 0.000000 28 C 2.410295 1.386681 0.000000 29 C 2.829389 2.430518 1.386404 0.000000 30 C 2.445911 2.787256 2.382932 1.391389 0.000000 31 C 1.396745 2.380946 2.724219 2.396781 1.385647 32 H 5.635146 5.625552 6.449296 7.212614 7.220846 33 H 3.166490 3.691057 4.104805 4.099195 3.622105 34 H 3.196111 3.611470 4.996548 5.879390 5.636070 35 H 2.765454 4.043297 5.001403 5.058814 4.105754 36 H 7.302285 8.313671 9.601724 10.033009 9.219311 37 H 8.341460 9.145997 10.516512 11.167014 10.526913 38 H 10.057745 10.632961 12.018658 12.853051 12.391348 39 H 8.148509 8.179879 9.462090 10.598641 10.582427 40 H 5.896218 6.121875 7.460158 8.471812 8.316552 41 H 2.147582 1.082750 2.148248 3.405859 3.869915 42 H 3.913358 3.407088 2.148976 1.084163 2.164730 43 H 3.413114 3.871165 3.380832 2.164622 1.084443 44 H 2.743129 3.993497 4.933699 4.991263 4.056315 45 H 3.462846 4.491217 5.717422 6.141687 5.436735 46 H 3.324163 3.653795 4.733134 5.437921 5.221188 47 H 4.007773 4.726863 5.638080 5.958385 5.404078 48 H 2.666551 3.192120 3.927100 4.233656 3.844953 31 32 33 34 35 31 C 0.000000 32 H 6.481656 0.000000 33 H 3.117918 4.162706 0.000000 34 H 4.435405 5.026383 4.977358 0.000000 35 H 2.834332 7.123832 4.781308 3.478079 0.000000 36 H 7.859562 8.747115 8.548865 5.221554 5.207273 37 H 9.149660 8.385496 9.278765 5.635456 6.817830 38 H 11.045394 9.135753 10.909092 7.025662 8.942894 39 H 9.444212 7.408408 9.509018 5.021430 8.084456 40 H 7.128763 6.481454 7.589319 2.755670 5.630270 41 H 3.369568 5.286248 4.249563 3.171776 4.523269 42 H 3.390737 7.995267 4.866337 6.933455 6.065733 43 H 2.136404 8.009652 4.124308 6.557336 4.578000 44 H 2.810310 5.155506 2.679641 3.643637 2.559924 45 H 4.108171 4.599317 3.788105 2.557235 3.021671 46 H 4.247583 7.421937 6.262559 2.649827 3.062937 47 H 4.427274 8.598617 6.839960 3.879415 2.513093 48 H 3.063718 7.888857 5.746284 3.745143 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.312670 0.000000 38 H 4.712651 2.456981 0.000000 39 H 6.302380 4.959814 4.306164 0.000000 40 H 4.763452 4.300876 4.958923 2.472707 0.000000 41 H 8.210006 8.807131 10.090436 7.331109 5.431299 42 H 11.095783 12.250106 13.924512 11.573571 9.489888 43 H 9.732362 11.175763 13.144305 11.547110 9.237940 44 H 6.033366 7.108792 9.063418 8.307995 6.114547 45 H 4.831135 5.527611 7.345631 6.680166 4.606849 46 H 5.808382 6.877572 8.454213 6.377350 4.041415 47 H 5.372541 6.965286 8.864660 7.544048 5.156749 48 H 6.703195 8.112408 9.924598 8.087623 5.702774 41 42 43 44 45 41 H 0.000000 42 H 4.291341 0.000000 43 H 4.953905 2.522737 0.000000 44 H 4.478645 5.991546 4.535138 0.000000 45 H 4.566949 7.200987 6.087940 1.772104 0.000000 46 H 3.494724 6.392313 6.055866 4.767122 4.408842 47 H 4.896413 6.871725 5.983257 4.908319 4.823645 48 H 3.556902 5.129990 4.541116 4.415243 4.737986 46 47 48 46 H 0.000000 47 H 1.775347 0.000000 48 H 1.774747 1.771017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295137 0.0722144 0.0655333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01943 -24.77298 -24.76023 -19.19411 -14.46434 Alpha occ. eigenvalues -- -14.39739 -14.39521 -14.37923 -14.36455 -10.30904 Alpha occ. eigenvalues -- -10.30445 -10.30196 -10.30142 -10.27762 -10.27281 Alpha occ. eigenvalues -- -10.26672 -10.26468 -10.26293 -10.26169 -10.25675 Alpha occ. eigenvalues -- -10.25421 -10.24837 -10.24651 -10.24465 -10.24404 Alpha occ. eigenvalues -- -10.23781 -10.23625 -10.23500 -10.23397 -10.23038 Alpha occ. eigenvalues -- -10.20959 -8.03590 -5.98236 -5.97864 -5.97599 Alpha occ. eigenvalues -- -1.25752 -1.24816 -1.10669 -1.06094 -1.01017 Alpha occ. eigenvalues -- -0.93437 -0.92785 -0.90221 -0.89968 -0.86573 Alpha occ. eigenvalues -- -0.84787 -0.83701 -0.82140 -0.79739 -0.78718 Alpha occ. eigenvalues -- -0.77604 -0.75988 -0.75193 -0.69241 -0.67990 Alpha occ. eigenvalues -- -0.66375 -0.64983 -0.64542 -0.64207 -0.62233 Alpha occ. eigenvalues -- -0.61076 -0.60847 -0.57929 -0.57694 -0.55981 Alpha occ. eigenvalues -- -0.55292 -0.55040 -0.53812 -0.53016 -0.51495 Alpha occ. eigenvalues -- -0.50388 -0.49483 -0.49274 -0.48547 -0.47796 Alpha occ. eigenvalues -- -0.47548 -0.47331 -0.46185 -0.45724 -0.45432 Alpha occ. eigenvalues -- -0.44949 -0.44703 -0.44359 -0.43780 -0.43662 Alpha occ. eigenvalues -- -0.42814 -0.42123 -0.41732 -0.41142 -0.39633 Alpha occ. eigenvalues -- -0.39535 -0.39114 -0.39004 -0.38186 -0.37864 Alpha occ. eigenvalues -- -0.37432 -0.36958 -0.36583 -0.35804 -0.35285 Alpha occ. eigenvalues -- -0.34736 -0.34271 -0.31582 -0.31174 -0.30117 Alpha occ. eigenvalues -- -0.29900 -0.29679 -0.29121 -0.28427 -0.27728 Alpha occ. eigenvalues -- -0.26949 -0.25383 -0.24460 Alpha virt. eigenvalues -- -0.06890 -0.03810 -0.02410 -0.01906 -0.00351 Alpha virt. eigenvalues -- 0.00808 0.01069 0.03001 0.03090 0.05427 Alpha virt. eigenvalues -- 0.08009 0.08777 0.09986 0.10255 0.10738 Alpha virt. eigenvalues -- 0.11931 0.12660 0.13355 0.13532 0.14242 Alpha virt. eigenvalues -- 0.15125 0.15153 0.15674 0.16058 0.16953 Alpha virt. eigenvalues -- 0.17122 0.17318 0.17677 0.18102 0.18224 Alpha virt. eigenvalues -- 0.18616 0.19468 0.19760 0.20479 0.21308 Alpha virt. eigenvalues -- 0.22308 0.22853 0.23226 0.23727 0.24620 Alpha virt. eigenvalues -- 0.25148 0.25900 0.26373 0.26998 0.27856 Alpha virt. eigenvalues -- 0.28567 0.29889 0.30208 0.31035 0.31688 Alpha virt. eigenvalues -- 0.32615 0.33139 0.33914 0.34793 0.36375 Alpha virt. eigenvalues -- 0.37086 0.38680 0.39166 0.39927 0.40476 Alpha virt. eigenvalues -- 0.43315 0.43401 0.44689 0.46755 0.47774 Alpha virt. eigenvalues -- 0.48801 0.49380 0.50152 0.50706 0.51361 Alpha virt. eigenvalues -- 0.51799 0.52855 0.53195 0.53341 0.53990 Alpha virt. eigenvalues -- 0.54055 0.54979 0.55157 0.55788 0.56259 Alpha virt. eigenvalues -- 0.56654 0.57271 0.57607 0.58171 0.58594 Alpha virt. eigenvalues -- 0.58699 0.58949 0.59294 0.59843 0.60024 Alpha virt. eigenvalues -- 0.60093 0.60919 0.61193 0.61955 0.62410 Alpha virt. eigenvalues -- 0.63550 0.63738 0.65017 0.65482 0.65815 Alpha virt. eigenvalues -- 0.65868 0.66245 0.66824 0.67738 0.68560 Alpha virt. eigenvalues -- 0.70024 0.70338 0.70875 0.71623 0.72574 Alpha virt. eigenvalues -- 0.72763 0.73847 0.74295 0.75182 0.76686 Alpha virt. eigenvalues -- 0.76948 0.77668 0.78314 0.78560 0.78823 Alpha virt. eigenvalues -- 0.79532 0.79720 0.79908 0.80511 0.81525 Alpha virt. eigenvalues -- 0.82027 0.82344 0.82562 0.82966 0.84083 Alpha virt. eigenvalues -- 0.84232 0.84364 0.85178 0.85597 0.86393 Alpha virt. eigenvalues -- 0.86864 0.87209 0.87839 0.88327 0.88548 Alpha virt. eigenvalues -- 0.89144 0.89453 0.90237 0.90779 0.91842 Alpha virt. eigenvalues -- 0.92487 0.92701 0.93790 0.94427 0.94646 Alpha virt. eigenvalues -- 0.95580 0.96450 0.96667 0.97968 0.98689 Alpha virt. eigenvalues -- 1.00343 1.00700 1.01804 1.02099 1.02416 Alpha virt. eigenvalues -- 1.03327 1.04987 1.06872 1.09155 1.10314 Alpha virt. eigenvalues -- 1.10590 1.10687 1.11545 1.12009 1.12997 Alpha virt. eigenvalues -- 1.13877 1.14951 1.16682 1.17149 1.17918 Alpha virt. eigenvalues -- 1.18942 1.19997 1.20575 1.20923 1.21836 Alpha virt. eigenvalues -- 1.22638 1.23595 1.24948 1.26646 1.27385 Alpha virt. eigenvalues -- 1.28370 1.28624 1.29195 1.30809 1.31093 Alpha virt. eigenvalues -- 1.32827 1.33393 1.34633 1.35076 1.35604 Alpha virt. eigenvalues -- 1.36384 1.36805 1.37207 1.37531 1.37684 Alpha virt. eigenvalues -- 1.38308 1.39203 1.40262 1.40838 1.42031 Alpha virt. eigenvalues -- 1.43105 1.43271 1.44076 1.45463 1.46989 Alpha virt. eigenvalues -- 1.47186 1.48389 1.49107 1.50270 1.50648 Alpha virt. eigenvalues -- 1.51100 1.51979 1.52229 1.53940 1.54206 Alpha virt. eigenvalues -- 1.55244 1.56829 1.59432 1.60571 1.62962 Alpha virt. eigenvalues -- 1.63557 1.66296 1.66375 1.68391 1.69421 Alpha virt. eigenvalues -- 1.70509 1.73466 1.74785 1.75125 1.75895 Alpha virt. eigenvalues -- 1.76739 1.77138 1.77681 1.79023 1.79702 Alpha virt. eigenvalues -- 1.80150 1.80655 1.81710 1.81834 1.83047 Alpha virt. eigenvalues -- 1.83066 1.84135 1.85159 1.85917 1.86807 Alpha virt. eigenvalues -- 1.87157 1.88246 1.88724 1.89649 1.90482 Alpha virt. eigenvalues -- 1.91493 1.92180 1.92603 1.93223 1.93510 Alpha virt. eigenvalues -- 1.93957 1.94126 1.94728 1.95340 1.96222 Alpha virt. eigenvalues -- 1.96417 1.96933 1.97264 1.97926 1.98587 Alpha virt. eigenvalues -- 2.00338 2.00754 2.02496 2.03061 2.04799 Alpha virt. eigenvalues -- 2.05116 2.06234 2.06522 2.07218 2.07992 Alpha virt. eigenvalues -- 2.09442 2.09789 2.10577 2.11263 2.11454 Alpha virt. eigenvalues -- 2.11925 2.13533 2.14601 2.15227 2.16197 Alpha virt. eigenvalues -- 2.16804 2.18371 2.20802 2.22495 2.22725 Alpha virt. 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0.000098 0.002621 -0.000236 2 F 0.000031 0.014066 0.000131 -0.000005 -0.000002 0.000054 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003316 -0.002087 0.011251 0.000149 0.000026 5 N 0.000000 -0.032963 -0.033287 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002914 0.004792 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000125 -0.000203 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.002141 0.004410 -0.000293 0.000108 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 0.000008 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001041 0.003970 -0.000000 -0.000000 0.000000 12 C 0.000005 0.368036 0.378269 0.000420 -0.000068 0.000050 13 C -0.000124 -0.030860 -0.034252 -0.006717 0.004626 -0.008526 14 C -0.000001 0.000951 -0.009532 -0.034161 -0.030748 -0.029962 15 C 0.000001 -0.000127 0.000037 0.385928 0.385092 0.383308 16 C -0.000000 0.000390 0.005667 -0.009045 -0.003595 0.005756 17 C 0.000000 0.000001 -0.000127 -0.000004 -0.000101 0.000001 18 C -0.000000 -0.000012 0.000640 0.000034 -0.000029 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005297 -0.008449 0.005477 -0.001961 0.000060 0.007821 27 C 0.000215 -0.000141 -0.000089 0.000500 0.000015 0.000092 28 C 0.002811 0.000007 0.000001 -0.000001 0.000001 -0.000091 29 C -0.027525 -0.000013 -0.000000 -0.000001 -0.000000 -0.000012 30 C 0.368233 0.000197 0.000000 0.000004 -0.000000 -0.000040 31 C -0.030047 0.000021 0.000125 0.000058 0.000072 0.001223 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000842 -0.000096 -0.000000 0.000000 0.000000 34 H -0.000000 0.000051 0.002364 0.000107 -0.000049 -0.000034 35 H 0.000003 0.000815 0.000171 0.004769 -0.003259 -0.003374 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000058 0.000003 -0.000011 42 H -0.004907 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512740 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.522384 -0.020323 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020323 0.514882 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541658 -0.026585 -0.025036 47 H -0.000000 -0.000001 -0.000003 -0.026585 0.547208 -0.025794 48 H -0.000001 -0.000006 -0.000003 -0.025036 -0.025794 0.541447 Mulliken charges: 1 1 S 0.342437 2 F -0.300155 3 F -0.302905 4 O -0.593025 5 N -0.285436 6 N -0.289925 7 N -0.519165 8 N -0.533474 9 N -0.533610 10 C 0.183668 11 C 0.271797 12 C -0.111111 13 C 0.238849 14 C -0.174268 15 C -0.377415 16 C 0.062865 17 C -0.396919 18 C 0.270868 19 C 0.281850 20 C 0.062161 21 C -0.155089 22 C -0.115032 23 C 0.040404 24 C -0.111094 25 C -0.144509 26 C -0.043625 27 C -0.186279 28 C 0.356240 29 C -0.186312 30 C -0.182903 31 C 0.330407 32 H 0.161706 33 H 0.185753 34 H 0.355201 35 H 0.170408 36 H 0.207516 37 H 0.160988 38 H 0.174194 39 H 0.174088 40 H 0.168614 41 H 0.177682 42 H 0.171042 43 H 0.173259 44 H 0.179760 45 H 0.182387 46 H 0.154192 47 H 0.150680 48 H 0.153239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342437 2 F -0.300155 3 F -0.302905 4 O -0.237824 5 N -0.285436 6 N -0.289925 7 N -0.519165 8 N -0.533474 9 N -0.533610 10 C 0.345373 11 C 0.457550 12 C 0.251036 13 C 0.238849 14 C -0.003861 15 C 0.080696 16 C 0.062865 17 C -0.189403 18 C 0.270868 19 C 0.281850 20 C 0.062161 21 C 0.005898 22 C 0.059162 23 C 0.040404 24 C 0.062994 25 C 0.024105 26 C -0.043625 27 C -0.008597 28 C 0.356240 29 C -0.015270 30 C -0.009644 31 C 0.330407 Electronic spatial extent (au): = 99944.2678 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0777 Y= 0.6292 Z= -2.9920 Tot= 11.4919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8898 YY= -194.4008 ZZ= -227.0719 XY= -90.8376 XZ= -84.0797 YZ= -6.5799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5643 YY= 12.0533 ZZ= -20.6177 XY= -90.8376 XZ= -84.0797 YZ= -6.5799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.2050 YYY= -5056.5536 ZZZ= -3810.7496 XYY= -946.9781 XXY= -1650.4795 XXZ= -1190.8577 XZZ= -937.7059 YZZ= -1525.1858 YYZ= -1195.4707 XYZ= -527.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4021.3825 YYYY= -92754.2422 ZZZZ= -57510.6549 XXXY= -2114.8019 XXXZ= -2719.4395 YYYX= -11134.4376 YYYZ= -26985.4210 ZZZX= -11702.8568 ZZZY= -23421.2317 XXYY= -15862.8828 XXZZ= -10661.1651 YYZZ= -21372.9902 XXYZ= -8304.2004 YYXZ= -4722.5634 ZZXY= -5074.6139 N-N= 3.119219021055D+03 E-N=-1.043838423457D+04 KE= 1.781235225080D+03 WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 07:07:25 2024. Job cpu time: 1 days 18 hours 42 minutes 39.5 seconds. Elapsed time: 0 days 10 hours 41 minutes 54.1 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1